2015 Publications Resulting from the Use of NERSC Resources

 

On their Allocation Year 2016 ERCAP Request Forms Principal Investigators reported 2,078 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Carter Abney

Abney, C.W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V.S.; Veith, G.M.; Dai, S.; & Lin, W. "XAFS Investigation of Polyamidoxime-Bound Uranyl Contests the Paradigm from Small Molecule Studies" Energy & Environmental Science. 2015. DOI: 10.1039/c5ee02913a

Deborah Agarwal

G. Z. Pastorello, D. A. Agarwal, T. Samak, D. Papale, C. Trotta, A. Ribeca, C. M. Poindexter, B. Faybishenko, D. K. Gunter, R. Hollowgrass, and E. Canfora. Observational data patterns for time series data quality assessment. Proc. 10th IEEE Int. Conf. on e-Science (e- Science 2014). Guaruja, Brazil. 2014. doi: 10.1109/eScience.2014.45

Reza Alam

Alam, M.-R., "Predictability Horizon of Oceanic Rogue Waves", Geophysical Research Letters, DOI: 10.1002/2014GL061214

Greg Aldering

Rigault, M., Aldering, G., Kowalski, M., Copin, Y., Antilogus, P., Aragon, C., Bailey, S., Baltay, C., Baugh, D., Bongard, S., Boone, K., Buton, C., Chen, J., Chotard, N., Fakhouri, H. K., Feindt, U., Fagrelius, P., Fleury, M., Fouchez, D., Gangler, E., Hayden, B., Kim, A. G., Leget, P.-F., Lombardo, S., Nordin, J., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Runge, K., Rubin, D., Saunders, C., Smadja, G., Sofiatti, C., Suzuki, N., Tao, C., and Weaver, B. A., Confirmation of a Star Formation Bias in Type Ia Supernova Distances and its Effect on the Measurement of the Hubble Constant, The Astrophysical Journal

Sasdelli, M., Hillebrandt, W., Aldering, G., Antilogus, P., Aragon, C., Bailey, S., Baltay, C., Benitez- Herrera, S., Bongard, S., Buton, C., Canto, A., Cellier-Holzem, F., Chen, J., Childress, M., Chotard, N., Copin, Y., Fakhouri, H. K., Feindt, U., Fink, M., Fleury, M., Fouchez, D., Gangler, E., Guy, J., Ishida, E. E. O., Kim, A. G., Kowalski, M., Kromer, M., Lombardo, S., Mazzali, P. A., Nordin, J., Pain, R., Pécontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Rigault, M., Runge, K., Saunders, C., Scalzo, R., Smadja, G., Suzuki, N., Tao, C., Taubenberger, S., Thomas, R. C., Tilquin, A., and Weaver, B. A., A metric space for Type Ia supernova spectra, Monthly Notices of the Royal Astronomical Society

Saunders, C., Aldering, G., Antilogus, P., Aragon, C., Bailey, S., Baltay, C., Bongard, S., Buton, C., Canto, A., Cellier-Holzem, F., Childress, M., Chotard, N., Copin, Y., Fakhouri, H. K., Feindt, U., Gangler, E., Guy, J., Kerschhaggl, M., Kim, A. G., Kowalski, M., Nordin, J., Nugent, P., Paech, K., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Rigault, M., Rubin, D., Runge, K., Scalzo, R., Smadja, G., Tao, C., Thomas, R. C., Weaver, B. A., and Wu, C., Type Ia Supernova Distance Modulus Bias and Dispersion from K-correction Errors: A Direct Measurement Using Light Curve Fits to Observed Spectral Time Series, The Astrophysical Journal

Aldering, G., Rigault, M., Rubin, D., Aragon, C., Bailey, S., Baltay, C., Birchall, D., Bongard, S., Boone, K., Buton, C., Childress, M., Chotard, N., Copin, Y., Fagrelius, P., Fakhouri, H., Feindt, U., Fleury, M., Fouchez, D., Gangler, E., Hayden, B., Kim, A. G., Kowalski, M., Leget, P.-F., Lombardo, S., Nordin, J., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D. L., Runge, K., Saunders, C., Scalzo, R. A., Smadja, G., Sofiatti, C., Suzuki, N., Tao, C., Thomas, R., and Weaver, B, Cosmology with the Nearby Supernova Factory, American Astronomical Society Meeting Abstracts

Boone, K., Fakhouri, H., Aldering, G. S., Antilogus, P., Aragon, C., Bailey, S. J., Baltay, C., Birchall, D., Bongard, S., Buton, C., Cellier-Holzem, F., Childress, M., Chotard, N., Copin, Y., Fagrelius, P., Feindt, U., Fleury, M., Fouchez, D., Gangler, E., Hayden, B., Kim, A. G., Kowalski, M., Leget, P.-F., Lombardo, S., Nordin, J., Nugent, P. E., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D. L., Ren, J., Rigault, M., Runge, K., Rubin, D., Saunders, C., Scalzo, R. A., Smadja, G., Sofiatti, C., Strovink, M., Suzuki, N., Tao, C., Thomas, R., and Weaver, B., Improved distance measurements using twin supernovae from SNfactory, American Astronomical Society Meeting Abstracts.

Yoram Alhassid

Y. Alhassid, C.N. Gilbreth, and G.F. Bertsch, Nuclear deformation at finite temperature, Phys. Rev. Lett. 113, 262503 (2014).

C.N. Gilbreth and Y. Alhassid, Stabilizing the canonical-ensemble calculations in the auxiliary-field Monte Carlo method, Comput. Phys. Commun. 188, 1 (2015).

C. Ozen, Y. Alhassid and H. Nakada, Nuclear state densities of odd-mass heavy nuclei in the shell model Monte Carlo approach, Phys. Rev. C 91, 034329 (2015). Y. Alhassid, M. Bonett-Matiz, S. Liu and H. Nakada, Direct microscopic calculations of nuclear level densities in the shell model Monte Carlo approach, Phys. Rev. C 92, 024307 (2015).

Ioan Andricioaei

1. L. Mereuta, M. Roy, A. Asandei, J.K. Lee, Y. Park, I. Andricioaei and T. Luchian, Slowing down single-molecule trafficking through a protein nanopore reveals intermediates for peptide translocation, Nature Sci. Rep. 4, 3885 (2014)

Edoardo Apra

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States Samat Tussupbayev, Niranjan Govind, Kenneth Lopata, and Christopher J. Cramer Journal of Chemical Theory and Computation 2015 11 (3), 1102-1109 DOI: 10.1021/ct500763y

Benchmark Theoretical Study of the pi-pi Binding Energy in the Benzene Dimer Evangelos Miliordos, Edoardo Apr�, and Sotiris S. Xantheas The Journal of Physical Chemistry A 2014 118 (35), 7568-7578 DOI: 10.1021/jp5024235

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory Sean A. Fischer, Christopher J. Cramer, and Niranjan Govind Journal of Chemical Theory and Computation 2015 11 (9), 4294-4303 DOI: 10.1021/acs.jctc.5b00473

John Arnold

"A peptoid-based combinatorial and computational approach to developing ligands for uranyl sequestration from seawater"; Parker, B. F. , Knight, A. S. , Vukovic, S., Arnold, J., Francis, M. B.; submitted 2015

Jonathan Arons

Park et al., Collisionless shock experiments with lasers and observation of Weibel instabilities, 2015, Physics of Plasmas, 22, 056311 (2015)

Park, Caprioli, Spitkovsky, Simultaneous Acceleration of Protons and Electrons at Nonrelativistic Quasiparallel Collisionless Shocks, 2015, Physical Review Letters, 114, 085003 (2015)

Huntington et al., Observation of magnetic field generation via the Weibel instability in interpenetrating plasma flows, 2015, Nature Physics, 11, 173 (2015)

Caprioli, Pop, Spitkovsky, Simulations and Theory of Ion Injection at Non-relativistic Collisionless Shocks, 2015, ApJ Letters, 798, L28 (2015)

Dmitri Babikov

D. Babikov and A. Semenov, "Recent Advances in Development and applications of Mixed Quantum/Classical Theory for Inelastic Scattering", feature article (invited), J. Phys. Chem. A (submitted), 2015.

D. Shyshlov and D. Babikov, "Computational study of cold ions trapped in a double-well potential", Phys. Rev. A (submitted), 2015.

A. Semenov and D. Babikov, "Mixed Quantum/Classical Theory for Molecule- Molecule Inelastic Scattering: Derivations of Equations and Application to N2 + H2 System", invited paper for special issue "50 Years of Chemical Reaction Dynamics", J. Phys. Chem. A (accepted), 2015.

A. Semenov and D. Babikov, "Mixed quantum/classical approach for description of molecular collisions in astrophysical environments", J. Phys. Chem. Lett. 6, 1854 (5 pages), 2015.

A. Teplukhin and D. Babikov, "Visualization of Potential Energy Function using Isoenergy Approach and 3D Prototyping" J. Chem. Educ. 92, 305 (5 pages), 2015.

Carlo Baccigalupi

Multiple lensing of the cosmic microwave background anisotropies, Calabrese, M.; Carbone, C.; Fabbian, G.; Baldi, M.; Baccigalupi, C. Journal of Cosmology and Astroparticle Physics, Issue 03, article id. 049, pp. (2015). DOI:10.1088/1475-7516/2015/03/049

Zhaojun Bai

S. Gogolenko1, Z. Bai and R. Scalettar, Structured Orthogonal Inversion of Block p-Cyclic Matrices on Multicores with GPU Accelerators, Lecture Notes in Computer Science, Vol.8632, Euro-Par 2014, F. Silva et al, eds. pp.524--535, 2014.

David Bailey

D.H. Bailey, "MPFUN2015: A thread-safe arbitrary precision package (full documentation),'' 30 Apr 2015. http://www.davidhbailey.com/dhbpapers/mpfun2015.pdf.

D.H. Bailey and J.M. Borwein, "Discovery of large Poisson polynomials using a new arbitrary precision package," 30 Oct 2015, http://www.davidhbailey.com/dhbpapers/poisson-res.pdf.

D.H. Bailey, Y. Hida, X. S. Li and B. Thompson, "ARPREC: An arbitrary precision computation package," Sept 2002, http://www.davidhbailey.com/dhbpapers/arprec.pdf.

Y. Hida, X.S. Li and D.H. Bailey, "Algorithms for quad-double precision floating point arithmetic," 15th IEEE Symposium on Computer Arithmetic, IEEE Computer Society, 2001, pg. 155-162.

Pavan Balaji

Min Si, Antonio J. Pena, Jeff R. Hammond, Pavan Balaji, and Yutaka Ishikawa. IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid). May 4-7, 2015, Shenzhen, China. "Scaling NWChem with Efficient and Portable Asynchronous Communication in MPI RMA." Scalable Computing Challenge Finalist.

Min Si, Antonio J. Pena, Jeff Hammond, Pavan Balaji, Masamichi Takagi, Yutaka Ishikawa. Proc. 29th Intl. Parallel and Distributed Processing Symp (IPDPS). Hyderabad, India, May 2015. "Casper: An Asynchronous Progress Model for MPI RMA on Many-Core Architectures."

Jeff R. Hammond, Andreas Schaefer, and Rob Latham. Workshop on Exascale MPI at Supercomputing Conference 2014 (ExaMPI14). New Orleans, LA, November 17, 2014. "To INT_MAX... and beyond! Exploring large-count support in MPI."

Jeff Hammond. OpenSHMEM User Group (OUG2014). October 7, 2014, Eugene, OR. "Towards a matrix-oriented strided interface in OpenSHMEM."

Rob Van der Wijngaart, Srinivas Sridharan, Abdullah Kayi, Gabriele Jost, Jeff Hammond, Tim Mattson, and Jacob Nelson. The 9th International Conference on Partitioned Global Address Space Programming Models (PGAS). September 17-18, 2015. Washington, D.C. "Using the Parallel Research Kernels to study PGAS models."

Junchao Zhang, Bill Long, Kenneth Raffenetti, and Pavan Balaji. Proceedings of the 21st European MPI Users' Group Meeting. "Implementing the MPI-3.0 Fortran 2008 Binding."

Alexander Balatsky

1) Tanmoy Das, Jian-Xin Zhu, and Matthias Graf, Scientific Reports 5, 8632 (2015)

2) Christopher Triola, Jian-Xin Zhu, Albert Migliori, and Alexander V. Balatsky, Physical Review B 92, 045401 (2015)

Michael Banda

Blair, J., et al., 9212, 92121G (2014). (doi:10.1117/12.2069862) 8.3.2, 7.3.3, 12.3.2

Acevedo, Claire, et al., Bone, 1 (2015). (doi:10.1016/j.bone.2015.08.002) 7.3.3, 8.3.2, 1.4

Acevedo, C., et al., Bone, 352-363 (2015). (doi:10.1016/j.bone.2015.08.002) 7.3.3, 8.3.2, 1.4

Brodersen, C.R., et al., Plant, Cell & Environment, 1 (2015). (doi:10.1111/pce.12618) 8.3.2

Choat, B., et al., New Phytologist 205(3), 1105-1095 (2015). (doi:10.1111/nph.13110) 8.3.2

Czemmel, S., et al., PLOS ONE 10(3), e0121828 (2015). (doi:10.1371/journal.pone.0121828) 8.3.2

Devaux, et al., Journal of the Electrochemical Society, A1301 (2015). (doi:10.1149/2.0721507jes) 8.3.2

Earles, J.M., et al., Plant, Cell & Environment, 1 (2015). (doi:DOI: 10.1111/pce.12612) 8.3.2

Garcia-Salaberri, et al., International Journal of Coal Geology 86, 319-333 (2015). (doi:doi:10.1016/j.ijheatmasstransfer.2015.02.073) 8.3.2

Harry, K.J., et al., Journal of Visual Exxperiments, 53021 (2015). (doi:10.3791/53021) 8.3.2

Knipfer, T., et al., Tree Physiology In Press, 1 (2015). (doi:10.1093/treephys/tpv040) 8.3.2

Knipfer, T., et al., Plant, Cell & Environment, 1 (February 2015). (doi:10.1111/pce.12497) 8.3.2

Schauser, N.S., et al., Journal of the Electrochemical Society, A389 (2015). (doi:10.1149/2.0511503jes) 8.3.2

Torres-Ruiz, J.M., et al., Plant Physiology 167(1), 40-43 (2015). (doi:10.1104/pp.114.249706) 8.3.2

Tran, A., et al., Journal of Volcanology and Geothermal Research 294, 11-24 (2015). (doi:10.1016/j.jvolgeores.2015.02.004) 8.3.2

Zenyuk, Iryna.V., et al., Electrochemistry Communications 53, 24-28 (2015). (doi:10.1016/j.elecom.2015.02.005) 8.3.2

Zimmermann, E.A., and R.O. Ritchie, , online (2015). (doi:10.1002/adhm.201500070) 7.3.3, 8.3.2

Andrews, B., and M. Manga, Contributions to Minerology and Petrology 167(961), 1 (2014). (doi:10.1007/s00410-013-0961-7) 8.3.2

Carriero, A., et al., Journal of Bone and Mineral Research 29(6), 1392-1401 (2014). (doi:10.1002/jbmr.2172) 7.3.3, 8.3.2

Delattre, B., et al., Applied Materials and Interfaces 6(1), 159-166 (2014). (doi:10.1021/am403793x) 8.3.2

Duoss, E.B., et al., Advanced Functional Materials 24(31), 4905-4913 (2014). (doi:10.1002/adfm.201400451) 8.3.2

Elmer, J.W., et al., Journal of Electronic Materials 43(12), 4421-4427 (2014). (doi:10.1007/s11664-014-3375-z) 8.3.2

Haboub, A., et al., Rev. Sci. Instrum. 85(8), 083702 (2014). (doi: 10.1063/1.4892437) 8.3.2

Harry, K., et al. Nature Materials 13(1), 69-73 (2014). (doi:10.1038/nmat3793) 8.3.2

Jameson, J., et al., Bone 66, 121-130 (2014). (doi:10.1016/j.bone.2014.05.022) 8.3.2

King, W.E., et al., Journal of Materials Processing Technology 214(12), 2915-2925 (2014). (doi:10.1016/j.jmatprotec.2014.06.005) 8.3.2

Legg, B.A., et al., Environ. Sci. Technol. 48(23), 13703-13710 (2014). (doi:10.1021/es502654q) 7.3.3, 8.3.2

Mason, H.E., et al., Environ. Sci. Technol. 48(12), 7094-7100 (2014). (doi:10.1021/es4055737) 8.3.2

Molins, S., et al., Environ. Sci. Technol. 48(13), 7453-7460 (2014). (doi:10.1021/es5013438) 8.3.2

Trebotich, D., et al., 16(6), 22-31 (2014). (doi:10.1109/MCSE.2014.77 ) 8.3.2

Walsh, S.D C., et al., International Journal of Greenhouse Gas Control 22, 176-188 (2014). (doi:10.1016/j.ijggc.2014.01.004) 8.3.2

Walsh, S.D C., et al., 25, 109-120 (June 2014). (doi:10.1016/j.ijggc.2014.04.001) 8.3.2

Arun Bansil

Su-Yang Xu, Ilya Belopolski, Nasser Alidoust, Madhab Neupane, Guang Bian, Chenglong Zhang, Raman Sankar, Guoqing Chang, Zhujun Yuan, Chi-Cheng Lee, Shin-Ming Huang, Hao Zheng, Jie Ma, Daniel S. Sanchez, BaoKai Wang, Arun Bansil, Fangcheng Chou, Pavel P. Shibayev, Hsin Lin, Shuang Jia, and M. Zahid Hasan, "Discovery of a Weyl fermion semimetal and topological Fermi arcs", Science 349, 613-617 (2015).

Ilija Zeljkovic, Yoshinori Okada, Maksym Serbyn, R. Sankar, Daniel Walkup, Wenwen Zhou, Junwei Liu, Guoqing Chang, Yung Jui Wang, M. Zahid Hasan, Fangcheng Chou, Hsin Lin, Arun Bansil, Liang Fu, and Vidya Madhavan, "Dirac mass generation from crystal symmetry breaking on the surfaces of topological crystalline insulators", Nature Materials 14, 318-324 (2015).

Shin-Ming Huang, Su-Yang Xu, Ilya Belopolski, Chi-Cheng Lee, Guoqing Chang, BaoKai Wang, Nasser Alidoust, Guang Bian, Madhab Neupane, Chenglong Zhang, Shuang Jia, Arun Bansil, Hsin Lin, and M. Zahid Hasan, "A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class", Nature Communications 6, 7373 (2015).

Su-Yang Xu, Madhab Neupane, Ilya Belopolski, Chang Liu, Nasser Alidoust, Guang Bian, Shuang Jia, Gabriel Landolt, Batosz Slomski, J. Hugo Dil, Pavel P. Shibayev, Susmita Basak, Tay-Rong Chang, Horng-Tay Jeng, Robert J. Cava, Hsin Lin, Arun Bansil, and M. Zahid Hasan, "Unconventional transformation of spin Dirac phase across a topological quantum phase transition", Nature Communications 6, 6870 (2015).

Junfeng He, T. Hogan, Thomas R. Mion, H. Hafiz, Y. He, J. D. Denlinger, S.-K. Mo, C. Dhital, X. Chen, Qisen Lin, Y. Zhang, M. Hashimoto, H. Pan, D. H. Lu, M. Arita, K. Shimada, R. S. Markiewicz, Z. Wang, K. Kempa, M. J. Naughton, A. Bansil, S. D. Wilson, and Rui-Hua He, "Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin-orbit correlated metal", Nature Materials 14, 577 (2015).

Ilija Zeljkovic, Kane L. Scipioni, Daniel Walkup, Yoshinori Okada, Wenwen Zhou, R. Sankar, Guoqing Chang, Yung Jui Wang, Hsin Lin, Arun Bansil, Fangcheng Chou, Ziqiang Wang, and Vidya Madhavan, "Nanoscale determination of the mass enhancement factor in the lightly doped bulk insulator lead selenide", Nature Communications 6, 6559 (2015).

J. T. Okada, P. H.-L. Sit, Y. Watanabe, B. Barbiellini, T. Ishikawa, Y. J. Wang, M. Itou, Y. Sakurai, A. Bansil, R. Ishikawa, M. Hamaishi, P.-F. Paradis, K. Kimura, T. Ishikawa, and S. Nanao, "Visualizing the Mixed Bonding Properties of Liquid Boron with High-Resolution X-Ray Compton Scattering", Physical Review Letters 114, 177401 (2015).

K. Suzuki, B. Barbiellini, Y. Orikasa, N. Go, H. Sakurai, S. Kaprzyk, M. Itou, K. Yamamoto, Y. Uchimoto, Yung Jui Wang, H. Hafiz, A. Bansil, and Y. Sakurai, "Extracting the Redox Orbitals in Li Battery Materials with High-Resolution X-Ray Compton Scattering Spectroscopy", Physical Review Letters 114, 087401 (2015).

Madhab Neupane, Su-Yang Xu, Nasser Alidoust, Guang Bian, D. J. Kim, Chang Liu, I. Be- lopolski, T.-R. Chang, H.-T. Jeng, T. Durakiewicz, H. Lin, A. Bansil, Z. Fisk, and M. Z. Hasan, "Non-Kondo-like Electronic Structure in the Correlated Rare-Earth Hexaboride YbB6", Physical Review Letters 114, 016403 (2015).

Bernardo Barbiellini and Jan Kuriplach, "Proposed Parameter-Free Model for Interpreting the Measured Positron Annihilation Spectra of Materials Using a Generalized Gradient Approximation", Physical Review Letters 114 (2015).

R. S. Markiewicz, G. Seibold, J. Lorenzana, and A. Bansil, "Gutzwiller charge phase diagram of cuprates, including electron-phonon coupling effects", New Journal of Physics 17, 023074 (2015).

Edward Baron

Jack, Dennis, Baron, E., Hauschildt, P., 2015, Identification of the feature that causes the I-band secondary maximum of a Type Ia supernova, MNRAS, 449:3581, doi:10.1093/mnras/stv474 Baron, E, et al., 2015, Spectral Models for Early Time SN 2011fe Observations, MNRAS, in press, doi:10.1093/mnras/stv195

Tunna Baruah

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions, Rajendra R. Zope, S. Bhusal, L. Basurto, Tunna Baruah, and Koblar Jackson, Journal of Chemical Physics 143, 084306 (2015).

Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene, Jes B. Sherman, Kai Moncino, Tunna Baruah, Guan Wu, Sean R. Parkin, Balaji Purushothaman, Rajendra Zope, John Anthony, and Michael L. Chabinyc, Journal of Physical Chemistry C, 119, 20823, 2015.

Self-interaction corrections within Fermi orbital based formalism, M. R. Pederson and Tunna Baruah, Advances in Atomic Molecular and Optical Physics 64, 153 (2015).

The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyads, Luis Basurto, Fatemeh Amerikheirabadi, Rajendra Zope and Tunna Baruah, Physical Chemistry Chemical Physics 17, 5832 (2015).

Al12Cu Superatom as Stable Building Block of Ionic Salts, J. U. Reveles, T. Baruah, and Rajendra Zope, Journal of Physical Chmistry C 119, 5129 (2015).

FeO2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst, A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, T. Baruah, and R.R. Zope , Chamical Physics Letters 612, 117 (2014).

Victor Batista

ACS Catalysis 5: 2317-2323 (2015) Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer. Ivan Rivalta, Ke R. Yang, Gary W. Brudvig, and Victor S. Batista.

Biochemistry 54, 5783-5786 (2015) NH3 Binding to the S2 State of the Oxygen Evolving Complex of Photosystem II: Analogue to H2O Binding during the S2-S3 Transition, Mikhail Askerka, David Vinyard, Gary W. Brudvig, and Victor S. Batista.

J. Phys. Chem. Lett. 6: 2393-2398 (2015) Crucial Role of Nuclear Dynamics for Electron Injection in a Dye-Semiconductor Complex, Adriano Monti, Christian F. A. Negre, Victor S. Batista, Luis G. C. Rego, Huub J. M. de Groot, and Franco Buda.

J. Am. Chem. Soc. 137:10786-10795 (2015). Intramolecular proton transfer boosts water oxidation catalyzed by a Ru complex. Roc Matheu, Mehmed Z. Ertem, Jordi Benet-Buchholz, Eugenio Coronado, Victor S. Batista and Antoni Llobet.

J. Diabetes Research. in press (2015) New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes, Li Fu, Z. Wang, V. Batista and Elsa C. Y. Yan.

J. Org. Chem. in press (2015) Preparation of Halogenated Fluorescent Diaminophenazine Building Blocks, M. Koepf, Shin Hee Lee, B. J. Brennan, D. D. Mendez-Hernandez, Victor S. Batista, Gary W. Brudvig, Robert H. Crabtree.

J. Am. Chem. Soc. 137: 307-313 (2015). Kinetics of Thermal Activation of an Ultraviolet Cone Pigment, Victoria L. Mooney, Sivakumar Sekharan, Jian Liu, Elsa C. Y. Yan, Victor S. Batista.

J. Electr. Soc. in press (2015) Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111), E.L. Zeitler, M.Z. Ertem, J. Pander, Yong Yan, Victor S. Batista and Andrew B. Bocarsly

Top Catal 58: 23-29 (2015). Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer, Kuo Liao, Mikhail Askerka, Elizabeth L. Zeitler, Andrew B. Bocarsly and Victor S. Batista.

J. Phys. Chem. A 119:1292-1302 (2015). Accurate Lineshapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of alpha-Pinene at Room Temperature Amanda L. Mifflin, Luis Velarde, Junming Ho, Brian T. Psciuk, Christian F. A. Negre, Carlena J. Ebben, Mary Alice Upshur, Zhou Lu, Benjamin L. Strick, Regan J. Thomson, Victor S. Batista, Hong-Fei Wang, and Franz M. Geiger.

J. Phys. Chem. A 115:18284-18294 (2015). Beyond Local Group Modes in Vibrational Sum Frequency Generation. Hilary M. Chase, Brian T. Psciuk, Benjamin L. Strick, Regan J. Thomson, Victor S. Batista and Franz M. Geiger.

J. Phys. Chem. B 119: 715-727 (2015). Steered Quantum Dynamics for Energy Minimization, Micheline Soley, Andreas Markmann, and Victor S. Batista.

J. Phys. Chem. A 119: 4800-4812 (2015) Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local OH Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols, Brian T. Psciuk, Mirabelle Premont-Schwarz, Benjamin Koeppe, Sharon Keinan, Dequan Xiao, Erik Nibbering and Victor S. Batista.

J. Phys. Chem. Lett. 6: 1310-1315 (2015) Characterization of Parallel beta-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy, Li Fu, Zhuguang Wang, Brian T. Psciuk, Dequan Xiao, Victor S. Batista and Elsa C. Y. Yan.

J. Phys. Chem. B 119: 715-727 (2015). Steered Quantum Dynamics for Energy Minimization, Micheline Soley, Andreas Markmann, and Victor S. Batista.

J. Chem. Theory Comput 10: 3393-3400 (2014). Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital Wendu Ding, Christian F. A. Negre, Leslie Vogt, and Victor S. Batista.

J. Phys. Chem. A 118: 3090-3099 (2014). Excited State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-Anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling. Omar Mohammed, Dequan Xiao, Victor S. Batista, Erik T. J. Nibbering.

Top Catal 58: 23-29 (2015) Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer, Kuo Liao, Mikhail Askerka, Elizabeth L. Zeitler, Andrew B. Bocarsly and Victor S. Batista.

J. Chem. Theory Comput 10: 5125-5135 (2014). The MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-quadruplex Junming Ho, Michael B. Newcomer, Christina M. Ragain, Jose A. Gascon, Enrique R. Batista, J. Patrick Loria and Victor S. Batista.

J. Phys. Chem. C 118: 8316-8321 (2014). Supporting Information High-conductance conformers in histograms of current-voltage characteristics Wendu Ding, Christian F. A. Negre, Leslie Vogt, and Victor S. Batista.

J. Am. Chem. Soc. 136: 16420-16429 (2014) Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates, Christian F. A. Negre, Karin J. Young, Ma. Bel�n Oviedo, Laura J. Allen, Cristian G. Sanchez, Katarzyna N. Jarzembska, Jason B. Benedict, Robert H. Crabtree, Philip Coppens, Gary W. Brudvig, and Victor S. Batista.

J. Electr. Soc. in press (2015) Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111), E.L. Zeitler, M.Z. Ertem, J. Pander, Yong Yan, Victor S. Batista and Andrew B. Bocarsly.

Alexei Bazavov

A. Bazavov, F. Karsch, Y. Maezawa, S. Mukherjee and P.Petreczky, In-medium modifications of open and hidden strange-charm mesons from spatial correlation functions, Physical Review D91 (2015) 054503

John Bell

A. Nonaka, Y. Sun, J. B. Bell, and A. Donev, "Low Mach Number Fluctuating Hydrodynamics of Binary Liquid Mixtures," Comm. App. Math. and Comp. Sci., vol. 10, no. 2, 2015.

H. Nguyen, C. Heinemann, V. E. Beckner, and E. W. Bethel, "Visual Methods for Identifying Imbalances in Large-scale Code Performance Data," submitted for publication, 2015.

A. J. Aspden, M. S. Day and J. B. Bell, "Three-Dimensional Direct Numerical Simulation of Turbulent Lean Premixed Methane Combustion with Detailed Kinetics," submitted for publication, 2015.

Weiqun Zhang, Ann Almgren, Marcus Day, Tan Nguyen, John Shalf, Didem Unat, "BoxLib with Tiling: An AMR Software Framework," submitted for publication, 2015.

A.M. Jacobs, M. Zingale, A. Nonaka, A.S. Almgren, J.B. Bell, "Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs II: Bulk Properties of Simple Models," submitted for publication, 2015.

A. K. Bhattacharjee, K. Balakrishnan, A. L. Garcia, J. B. Bell, and A. Donev, "Fluctuating hydrodynamics of multispecies reactive mixtures," J. Chem. Phys., 142, 224107, 2015.

R.W. Grout, H. Kolla, M.L. Minion and J.B. Bell, "Achieving algorithmic resilience for temporal integration through spectral deferred corrections," submitted for publication. A. Donev, A. Nonaka, A. K. Bhattacharjee, A. L. Garcia, and J. B. Bell, "Low Mach Number Fluctuating Hydrodynamics of Multispecies Liquid Mixtures," Phys. Fluids, 27, 3, 2015.

M. Day, S. Tachibana, J. Bell, M. Lijewski, V. Beckner and R. Cheng, "A combined computational and experimental characterization of lean premixed turbulent low swirl laboratory flames. II. Hydrogen flames.", Combustion and Flame, 162 (5) 2148-2165, 2015.

M. Zingale, C. M. Malone, A. Nonaka, A. S. Almgren, and J. B. Bell, "Comparisons of Two- and Three-Dimensional Convection in Type I X-ray Bursts," Astrophysical Journal, 807, 60, 2015.

Zarija Lukic, Casey Stark, Peter Nugent, Martin White, Avery Meiksin, Ann Almgren, "The Lyman-alpha forest in optically-thin hydrodynamical simulations," Monthly Notices of the Royal Astronomical Society, 446, 3697-3724, 2015.

Josette Bellan

A priori and a posteriori investigations for developing large eddy simulations of multi-species turbulent mixing under high-pressure conditions (G. Borghesi and J. Bellan), Phys. Fluids, 27, 035117 (35 pages), 2015

Roy Benedek

Pristine-state structure of lithium-ion-battery cathode material Li1.2Mn0.4Co0.4O2 derived from NMR bond pathway analysis Hakim Iddir,...,Roy Benedek JOURNAL OF MATERIALS CHEMISTRY A Volume: 3 Issue: 21 Pages: 11471-11477 (2015)

First-charge instabilities of layered-layered Lithium ion battery materials Jason Croy,..., Roy Benedek, and Hakim Iddir PCCP (Physical Chemistry and Chemical Physics) In press 2015 (DOI: 10.1039/c5cp02943k)

Workalemahu Berhanu

E.J. Alred, E.G. Scheele, W. M. Berhanu, and U.H.E. Hansmann, Comparative Stability Analysis Of D23N Mutated Aβ, TASK Quarterly, 18 (2014) 365-371.

E.J. Alred, M. Phillips, W.M. Berhanu and U.H.E. Hansmann, On the lack of polymorphism in Aβ-peptide aggregates derived from patient brains, Protein Science, 24 (2015) 923.

W.M. Berhanu and U.H.E. Hansmann, Stability of Amyloid Oligomers , in: T. Karabencheva-Christova (ed.), Advances in Protein Chemistry and Structural Biology - Bimolecular Modeling and Simulations,vol. 96, Academic Press, London, GB, (2014), p. 113 - 141.

E.J. Alred, E.G. Scheele, W.M. Berhanu and U.H.E. Hansmann, Stability of Iowa Mutant and Wild Type Aβ-peptide Aggregates, J. Chem. Phys., 141 (2014) 175101.

W.M. Berhanu and U.H.E. Hansmann, Inter-species cross-seeding: stability and assembly of rat - human amylin aggregates, PlosONE, 9 (2014) e97051.

Edward (Wes) Bethel

Earl P.N Duque, Brad J. Whitlock, Steve M. Legensky, Christopher P. Stone, Reetesh Ranjan, and Suresh Menon. The impact of in situ data processing and analytics upon scaling of cfd solvers and workows. In Proceedings of the 27th International Conference on Parallel CFD (ParCFD 2015), 2015.

Ryan Lewis and Dmitriy Morozov. Parallel computation of persistent homology using the blowup complex. In ACM Symposium on Parallelism in Algorithms and Architectures (SPAA), pages 323{331, Portland, OR, June 2015. LBNL-177165.

Utkarsh Ayachit, Andrew Bauer, Berk Geveci, Patrick O'Leary, Kenneth Moreland, Nathan Fabian, and Jerey Mauldin. ParaView Catalyst { enabling in situ data analysis and visualization. In Proceedings of ISAV 2015: In Situ Infrastructures for Enabling Extreme-scale Analysis and Visualization, Austin, TX, 2015.

Patrick Oesterling, Christian Heine, Gunther H.Weber, Dmitriy Morozov, and Gerik Scheuer- mann. Computing and visualizing time-varying merge trees for high-dimensional data. In Topological Methods in Data Analysis and Visualization IV (Proc. TopoInVis 2015). 2015. Accepted with minor revisions. Best Paper Award winner.

Ryan Lewis and Dmitriy Morozov. Parallel computation of persistent homology using the blowup complex. In ACM Symposium on Parallelism in Algorithms and Architectures (SPAA), Portland, OR, June 2015. LBNL-177165.

J. Ahrens, S. Jourdain, P. OLeary, J. Patchett, D. H Rogers, M. Petersen, A. Bauer, P. Fasel, F. Samsel, and B. Boeckel. In situ mpas-ocean image-based visualization. In Visualization & Data Analytics Showcase, International Conference for High Performance Computing, Net- working, Storage and Analysis (SC '14), 2014. http://sc14.supercomputing.org/program/ sc14-archive.

Alexy Agranovsky, David Camp, Christoph Garth, E. Wes Bethel, Kenneth I. Joy, and Hank Childs. Improved Post Hoc Flow Analysis Via Lagrangian Representations. In Proceedings of the IEEE Symposium on Large Data Visualization and Analysis (LDAV), Paris, France, November 2014. LBNL-6731E, Best Paper Award.

Alexy Agranovsky, David Camp, Kenneth I. Joy, and Hank Childs. Subsampling-Based Compression and Flow Visualization. In SPIE Conference on Visualization and Data Analysis, volume 9397, San Francisco, CA, February 2015.

Hank Childs, Scott Biersdor, David Poliako, David Camp, and Allen D. Malony. Particle Advection Performance Over Varied Architectures and Workloads. In IEEE International Conference on High Performance Computing, Goa, India, December 2014.

D. Ushizima, T. Perciano, H. Krishnan, B. Loring, H. Bale, D. Parkinson, and J. Sethian. Structure recognition from high resolution images of ceramic composites. In Big Data (Big Data), 2014 IEEE International Conference on, Oct 2014

Oliver R�bel, Prabhat, Peter Denes, David Conant, Edward Chang, and Kristofer Bouchard, "BRAINformat: A Data Standardization Framework for Neuroscience Data," bioRxiv, Cold Spring Harbor Labs Journals, Aug., 2015. DOI: http://dx.doi.org/10.1101/024521, LBNL-188372.

Andrew W. Wills, David J. Michalak, Peter Ercius, Ethan R. Rosenberg, Talita Perciano, Daniela Ushizima, Rory Runser and Brett A. Helms. Block Copolymer Packing Limits and Interfacial Reconfigurability in the Assembly of Periodic Mesoporous Organosilicas. Advanced Functional Materials, 2015

E. Wes Bethel, David Camp, David Donofrio, and Mark Howison. Improving Performance of Structure- memory, Data-Intensive Applications on Multi-core Platforms via a Space-Filling Curve Memory Layout. In IPDPS 2015 Workshops, International Workshop on High Performance Data-intensive Computing (HPDIC 2015), May 2015, Hyderabad, India. LBNL-6999E

Amitava Bhattacharjee

L.-J. Guo, Y.-M. Huang, A. Bhattacharjee, and D. E. Innes, "Rayleigh-Taylor type Instabilities in the Reconnection Exhaust Jet as a Mechanism for Supra-arcade Downflows in the Sun," Astrophys. J. Lett. 796, L29 (2014)

D. E. Innes, L.-J. Guo, A. Bhattacharjee, Y.-M. Huang, and D. Schmit, "Observations of Supra-arcade Fans: Instabilities at the Head of Reconnection Jets," Astrophys. J. 796, 27 (2014)

L. Wang, A.H. Hakim, A. Bhattacharjee, and K. Germaschewski, "Comparison of multi-fluid moment models with particle-in-cell simulations of collisionless magnetic reconnection," Phys. Plasmas 22, 012108 (2015)

F. Ebrahimi and R. Raman, "Plasmoids Formation During Simulations of Coaxial Helicity Injection in the National Spherical Torus Experiment," PRL 114, 205003 (2015)

C. Liu, W. Fox, and A. Bhattacharjee, "Heat flux viscosity in collisional magnetized plasmas," Physics of Plasmas 22, 053302 (2015).

A. Joglekhar, A. Thomas, W. Fox, A. Bhattacharjee, "Magnetic Reconnection in Plasma under Inertial Confinement Fusion Conditions Driven by Heat Flux Effects in Ohm's Law" Phys. Rev. Lett. 112, 105004 (2014).

M. J. Rosenberg, C. K. Li, W. Fox, et al, "Slowing of Magnetic Reconnection Concurrent with Weakening Plasma Inflows and Increasing Collisionality in Strongly Driven Laser-Plasma Experiments", Phys. Rev. Lett. 114, 205004 (2015).

M.J. Rosenberg, C.K. Li, W. Fox, et al, "A laboratory study of asymmetric magnetic reconnection in strongly driven plasmas," Nature Communications, 6, 6190 (2015).

G. Fiksel, W. Fox, A. Bhattacharjee, P. Y. Chang, K. Germaschewski, S. X. Hu, and P. M Nilson, "Magnetic reconnection between colliding magnetized, laser- produced plasma plumes" Phys. Rev. Lett., 113, 105003 (2014).

S. D. Baalrud, T. Lafleur, W. Fox, and K. Germaschewski, "Instability-Enhanced Friction in the Presheath of Two-Ion-Species Plasmas", Plasma Sources Sci. Technol. 24 015034 (2015)

Koushik Biswas

2. C. M. Fang and Koushik Biswas, �Preferential Eu site occupation and its consequences in the ternary luminescent halides AB2I5:Eu2+ (A=Li-Cs; B=Sr, Ba),� Phys. Rev. Applied, Vol. 4, Iss. 1, July 2015, Art. ID. 014012.

Guillaume Blanquart

Savard, B., Xuan, Y. Bobbitt, B., Blanquart, G. A computationally-efficient, semi-implicit, iterative method for the time-integration of reacting flows with stiff chemistry, Journal of Computational Physics (2015), 295, 740-769.

Tami Bond

Chen, Y., Wang, H., Singh, B., Ma, P., Rasch, P., Bond, T. C: An investigation on the linearity between direct and cloud-related forcing of regional carbonaceous aerosols and their emissions, in preparation. � Chen, Y., Wang, H., Singh, B., Ma, P., Rasch, P., Bond, T. C: Using emission-normalized-forcing to estimate radiative forcing of regional carbonaceous aerosols, in preparation

Paul Bonoli

N. Bertelli, E. F. Jaeger, J. C. Hosea, C. K. Phillips, L. Berry, P. T. Bonoli, S. P. Gerhardt, D. Green, B. LeBlanc, R. J. Perkins, C. M. Qin, R. I. Pinsker, R. Prater, P. M. Ryan, G. Taylor, E. J. Valeo, J. R. Wilson, J. C. Wright, X. J. Zhang, "Full Wave Simulations of Fast Wave efficiency and Power Losses in the Scrape-off Layer of Tokamak Plasmas in mid/high harmonic and minority heating regimes", submitted to Nuclear Fusion (2015).

H. Kohno, J. R. Myra, and D. A. D'Ippolito, "Numerical investigation of fast-wave propagation and radio-frequency sheath interaction with a shaped tokamak wall", Physics of Plasmas 22, 072504 (2015).

J. R. Myra and D. A. D'Ippolito, "Radio-frequency sheaths in an oblique magnetic field", Physics of Plasmas 22, 062507 (2015).

C. K. Phillips, L. A. Berry, E. F. Jaeger, C. H. Lau, and D. L. Green, "A new electron plasma dispersion function with applications to full-wave modeling of slow waves in tokamak plasmas", to be submitted to Physics of Plasmas (2015).

N. Tsujii, M. Porkolab, P. T. Bonoli, E. M. Edlund, P. C. Ennever, Y. Lin, J. C. Wright, S. J. Wukitch, E. F. Jaeger, D. L. Green, and R. W. Harvey, "Validation of full-wave simulations for mode conversion of waves in the ion cyclotron range of frequencies with phase contrast imaging in Alcator C-Mod", Physics of Plasmas 22, 082502 (2015).

Julian Borrill

"POLARBEAR Constraints on Cosmic Birefringence and Primordial Magnetic Fields Authors: POLARBEAR Collaboration"

"Measurements of Sub-degree B-mode Polarization in the Cosmic Microwave Background from 100 Square Degrees of SPTpol Data Authors: Keisler et al Title: A Joint Analysis of BICEP2/Keck Array and Planck Data Authors: BICEP2/Keck and Planck Collaborations"

Title: Planck 2015 results. I. Overview of Products and Results Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. II. Low Frequency Instrument data processing Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. III. LFI systematic uncertainties Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. IV. Low Frequency Instrument beams and window functions Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 Results. V. LFI Calibration Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. VI. LFI mapmaking Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. VII. HFI TOI and beam processing Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. VIII. High Frequency Instrument data processing: Calibration and maps Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. IX. Diffuse component separation: CMB maps Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. X. Diffuse component separation: Foreground maps Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XI. CMB power spectra, likelihoods, and robustness of parameters Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XII. Full Focal Plane simulation Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XIII. Cosmological parameters Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XIV. Dark energy and modified gravity Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XV. Gravitational lensing Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XVI. Isotropy and statistics of the CMB Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XVII. Constraints on primordial non-Gaussianity Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XVIII. Background geometry & topology Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XIX. Constraints on primordial magnetic fields Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XX. Constraints on inflation Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXI. The integrated Sachs-Wolfe effect Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXII. A map of the thermal Sunyaev-Zeldovich effect Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXIII. The thermal Sunyaev-Zeldovich effect--cosmic infrared background correlation Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXIV. Cosmology from Sunyaev-Zeldovich cluster counts Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXV. Diffuse low-frequency Galactic foregrounds Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXVI. The Second Planck Catalogue of Compact Sources Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXVII. The Second Planck Catalogue of Sunyaev-Zeldovich Sources Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: Planck 2015 results. XXVIII. The Planck Catalogue of Galactic Cold Clumps Authors: Planck Collaboration Ref: Astronomy & Astrophysics

Title: A Joint Analysis of BICEP2/Keck Array and Planck Data Authors: BICEP2/Keck and Planck Collaborations Ref: Phys.Rev.Lett

H. Desmond and R.H. Wechsler, The Tully-Fisher and Mass-Size Relations from Halo Abundance Matching, 2015, MNRAS, in press

Y. Mao, M. Williamson, and R.H. Wechsler, The Dependence of Subhalo Abundance on Halo Concentration, 2015, ApJ, 810, 21

Radja Boughezal

R. Boughezal, C. Focke, W. Giele, X. Liu and F. Petriello, ``Higgs boson production in association with a jet at NNLO using jettiness subtraction,'' Phys. Lett. B 748, 5 (2015).

R. Boughezal, F. Caola, K. Melnikov, F. Petriello and M. Schulze, ``Higgs boson production in association with a jet at next-to-next-to-leading order,'' Phys. Rev. Lett. 115, no. 8, 082003 (2015).

R. Boughezal, C. Focke, X. Liu and F. Petriello, ``W-boson production in association with a jet at next-to-next-to-leading order in perturbative QCD,'' Phys. Rev. Lett. 115 , no. 6, 062002 (2015).

Ian Bourg

Kwon K.D., Refson K., Sposito G. Transition metal incorporation into mackinawite (tetragonal FeS). American Mineralogist 100: 1509-1517 (2015).

Simanova A.A., Kwon K.D., Bone S.E., Bargar J.R., Refson K., Sposito G., Pena J. Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II). Geochimica et Cosmochimica Acta 164: 191-204 (2015).

Kwon K.D., Sposito G. Mechanistic understanding of metal sorption by phyllomanganates through density functional theory. In: Feng X., Li W., Zhu M., Sparks D., Eds., Advances in the Environmental Biogeochemistry of Manganese Oxides, American Chemical Society, in press.

Benjamin Bowen

"SciDB for High-Performance Array-Structured Science Data at NERSC", Yao, Yushu and Bowen, Benjamin P and Baron, Dalya and Poznanski, Dovid, {Computing in Science & Engineering volume 17,no. 3, pp 44-52, AIP 2015

"Identifying important ions and positions in mass spectrometry imaging data using CUR matrix decompositions", Yang, Jiyan and Rübel, Oliver and Mahoney, Michael W and Bowen, Benjamin P, Analytical chemistry, vol 87, no. 9, 4658-4666, ACS 2015

"Analysis of Metabolomics Datasets with High-Performance Computing and Metabolite Atlases", Yao, Yushu and Sun, Terence and Wang, Tony and Ruebel, Oliver and Northen, Trent and Bowen, Benjamin P, Metabolites p 431-442, 2015, Multidisciplinary Digital Publishing Institute

Geoffrey Bower

C. J. Law, G. C. Bower, S. Burke-Spolaor, B. Butler, E. Lawrence, T. J. W. Lazio, C. A. Mattmann, M. Rupen, A. Siemion, and S. VanderWiel, "A Millisecond Interferometric Search for Fast Radio Bursts with the Very Large Array," ApJ, vol. 807, p. 16, July 2015

Nicholas Brawand

Nicholas P. Brawand, Marton Voros, Giulia Galli Surface dangling bonds are a cause of B-type blinking in Si nanoparticles Nanoscale 7, 3737 (2015) *This work has been highlighted by NERSC at www.nersc.gov/news- publications/nersc-news/science-news/2015/quantum-dot-blinking/*

Ron Brightwell

Wolf, Berry, Stark: "A Task-Based Linear Algebra Building Blocks Approach for Scalable Graph Analytics," 2015 IEEE HPEC Proc., to appear. (Best paper finalist)

Huck, Porterfield, Chaimov, Malony, Fowler, Kaiser, Sterling, "An Autonomic Performance Environment for Exascale," Journal on Supercomputing Frontiers and Innovations, 2015. in press.

Linda Broadbelt

Authors: Adam W. Pelzer, Matthew R. Sturgeon, Abraham J. Yanez, Gina Chupka, Marykate H. O’Brien, Rui Katahira, Randy D. Cortright, Liz Woods, Gregg T. Beckham, and Linda J. Broadbelt. Title: Acidolysis of α-O-4 Aryl-Ether Bonds in Lignin Model Compounds: A Modeling and Experimental Study Journal: ACS Sustainable Chemistry and Engineering Citation: ACS Sustainable Chem. Eng., 2015, 3 (7), pp 1339–1347

Charles Brush

Medellïn-Azuara et al. 2015. [Hydro-economic analysis of groundwater pumping for irrigated agriculture in California's Central Valley, USA. Hydrogeology Journal 23:1205-1216, DOI:10.1007/s10040-015-128309.

Vyacheslav Bryantsev

1. Vukovic, S.; Hay, B. P.; Bryantsev, V. S. Predicting Stability Constants for Uranyl Complexes Uisng Density Functional Theory. Inorg. Chem. 2015, 54, 3995-4001.

2. Bryantsev, V. S.; Hay, B. P. Theoretical Prediction of Am(III)/Eu(III) Selectivity to Aid the Design of Actinide-Lanthanide Separation Agents. Dalton Trans. 2015, 44, 7935-7942.

3. Mehio, N.; Lashely, M. A.; Nugent, J. W.; Tucker, L.; Correia, B.; Do-Thanh, C.-L.; Dai, S.; Hancock, R.D.; Bryantsev, V. S. Acidity of the amidoxime functional group in aqueous solution: a combined experimental and computational study. J. Phys. Chem. B 2015, 119, 3567-3576.

Aydin Buluc

Jarrod Chapman, Martin Mascher, Aydin Buluc, Kerrie Barry, Evangelos Georganas, Adam Session, Veronika Strnadova, Jerry Jenkins, Sunish Sehgal, Leonid Oliker, Jeremy Schmutz, Katherine Yelick, Uwe Scholz, Robbie Waugh, Jesse Poland, Gary Muehlbauer, Nils Stein, and Daniel Rokhsar. A whole-genome shotgun approach for assembling and anchoring the hexaploid bread wheat genome. Genome Biology, 16(26), 2015. (Impact Factor: 10.5)

Aydin Buluc, Scott Beamer, Kamesh Madduri, Krste Asanovic, and David Patterson. Distributed-memory breadth-first search on massive graphs. In D. Bader, editor, Parallel Graph Algorithms. CRC Press / Taylor-Francis, 2015 (to appear).

Ariful Azad and Aydin Buluc. "Distributed-memory algorithms for maximal cardinality matching using matrix algebra". In IEEE International Conference on Cluster Computing (CLUSTER), 2015. (full paper, 24% acceptance).

Ariful Azad, Aydin Buluc, and Alex Pothen. A parallel tree grafting algorithm for maximum cardinality matching in bipartite graphs. In Proceedings of the IPDPS, 2015. (21.8% acceptance)

Evangelos Georganas, Aydin Buluc, Jarrod Chapman, Leonid Oliker, Daniel Rokhsar, and Katherine Yelick. meraligner: A fully parallel sequence aligner. In Proceedings of the IPDPS, 2015. (21.8% acceptance)

Ariful Azad, Aydin Buluc and John R Gilbert. Parallel triangle counting and enumeration using matrix algebra. In Proceedings of the IPDPSW, Workshop on Graph Algorithm Building Blocks (GABB), 2015.

Evangelos Georganas, Aydin Buluc, Jarrod Chapman, Steven Hofmeyr, Chaitanya Aluru, Rob Egan, Leonid Oliker, Daniel Rokhsar, Katherine Yelick. HiPMer: An Extreme-Scale De Novo Genome Assembler. The ACM/IEEE International Conference for High-Performance Computing, Networking, Storage and Analysis (SC’15), 2015

Adam Burrows

"Two-Dimensional Core-Collapse Supernova Models with Multi-Dimensional Transport," (J. Dolence, A. Burrows, & W. Zhang), Astrophys. J., 800, 10 (2015) (arXiv:1403.6115).

Philip Cameron-Smith

Schnell , J. L., Prather, M. J., Josse, B., Naik, V., Horowitz, L. W., Cameron-Smith, P., Bergmann, D., Zeng, G., Plummer, D. A., Sudo, K., Nagashima, T., Shindell, D. T., Faluvegi, G., and Strode, S. A.: "Use of North American and European air quality networks to evaluate global chemistry-climate modeling of surface ozone", Atmos. Chem. Phys. Discuss., 15, 11369-11407, doi:10.5194/acpd-15-11369-2015, 2015. (In press for Atmospheric Chemistry and Physics)

Mark Caprio

M. A. Caprio, P. Maris, and J. P. Vary, "Halo nuclei 6He and 8He with the Coulomb-Sturmian basis", Phys. Rev. C 90, 034305 (2014).

P. Maris, M. A. Caprio, and J. P. Vary, "Emergence of rotational bands in ab initio no-core configuration interaction calculations of the Be isotopes", Phys. Rev. C 91, 014310 (2015).

M. A. Caprio, P. Maris, J. P. Vary, and R. Smith, "Emergence of rotational bands in ab initio no-core configuration interaction calculations", refereed proceedings, Rom. J. Phys. 60, 738 (2015).

M. A. Caprio, P. Maris, J. P. Vary, and R. Smith, "Collective rotation from ab initio theory", invited review, Int. J. Mod. Phys. E 24, 1541002 (2015).

Roberto Car

B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car, "Local Structure Analysis in Ab Initio Liquid Water", Mol. Phys. (2015), DOI: 10.1080/00268976.2015.1058432 (will appear in the special issue in honor of Jean-Pierre Hansen)

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, "A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory", Mol. Phys., DOI: 10.1080/00268976.2015.1059959 (will appear in the special issue in honor of Jean-Pierre Hansen).

Joseph Carlson

Proton-Neutron Pairing Amplitude as a Generator Coordinate for Double-β Decay Nobuo Hinohara and Jonathan Engel, Phys. Rev. C 90, 031301(R) (2014).

Thermal Conductivity of the neutron star crust, S. Abbar, J. Carlson, H. Duan, and S. Reddy, arXiv:1503.01696 (2015).

Neutron Matter from Low to High Density, S. Gandolfi, A. Gezerlis, and J. Carlson, Ann. Rev. Nuc. and Part. Science (in press), arXiv:1501.05675 (2015).

Electromagnetic and neutral-current weak response functions of 4He and 12C, Phys. Rev. C91R , 062501, (2015).

Quantum Monte Carlo Methods for Nuclear Physics, J. Carlson, S. Gandolfi, F. Pederiva, Steven C. Pieper, R. Schiavilla, K. E. Schmidt, R. B. Wiringa, Reviews of Modern Physics (in press), arXiv:1412.3081 (2015)

From the lightest nuclei to the equation of state of asymmetric nuclear matter with realistic nuclear interactions?????????, S. Gandolfi, A. Lovato, J. Carlson, and K. E. Schmidt, Phys. Rev. C90 , 061306 (2014).

Ab initio neutron drops with chiral Hamiltonians, H.D. Potter, S. Fischer, P. Maris, J.P. Vary, S. Binder, A. Calci, J. Langhammer, and R. Roth, arXiv:1406.1160 [nucl-th], Phys. Lett. B739, 445 (2014)

Halo nuclei 6He and 8He with the Coulomb-Sturmian basis, M.A. Caprio, P. Maris, and J.P. Vary, arXiv:1409.0877 [nucl-th], Phys. Rev. C90, 034305 (2014)

Emergence of rotational bands in ab initio no-core configuration interaction calculations of the Be isotopes}, P. Maris, M.A. Caprio, and J.P. Vary, arXiv:1409.0881 [nucl-th], Phys. Rev. C91, 014310 (2015)

Deriving the nuclear shell model from first principles}, B.R. Barrett, E. Dikmen, A.F. Lisetskiy, P. Maris, A.M. Shirokov, J.P. Vary, J. Phys. Conf. Ser. 580, 012003 (2015)

Emergence of rotational bands in ab initio no-core configuration interaction calculations}, M.A. Caprio, P. Maris, J.P. Vary, R. Smith, arXiv:1502.01083 [nucl-th], Rom. J. Phys. 60 738 (2015)

Performance Analysis of Distributed Symmetric Sparse Matrix Vector Multiplication Algorithm for Multi- core Architectures, Concurrency and Computation: Practice and Experience, D. Oryspayev, H.M. Aktulga, M. Sosonkina, P. Maris, and J.P. Vary, DOI 10.1002/cpe.3499 (2015)

Ab initio effective interactions for sd-shell valence nucleons}, E. Dikmen, A.F. Lisetskiy, B.R. Barrett, P. Maris, A.M. Shirokov, and J.P. Vary, arXiv:1502.00700 [nucl-th], Phys. Rev. C91, 064301 (2015)

Collective rotation from ab initio theory}, M.A. Caprio, P. Maris, J.P. Vary, and R. Smith, arXiv:1509.00102 [nucl-th], Int. J. Mod. Phys. E 24, 1541002 (2015)

Paul Cassak

M. A. Shay, C. C. Haggerty, T. D. Phan, J. F. Drake, P. A. Cassak, P. Wu, M. Oieroset, M. Swisdak, and K. Malakit, "Electron Heating During Magnetic Reconnection: A Simulation Scaling Study," Phys. Plasmas, 21, 122902 (2014)

C. M. Komar, R. L. Fermo, and P. A. Cassak, "Comparative analysis of dayside magnetic reconnection models in global magnetosphere simulations," J. Geophys. Res., 120, 276 (2015)

P. A. Cassak, R. N. Baylor, R. L. Fermo, M. T. Beidler, M. A. Shay, M. Swisdak, J. F. Drake, and H. Karimabadi, "Fast Magnetic Reconnection Due to Anisotropic Electron Pressure," Phys. Plasmas, 22, 020705 (2015)

C. E. Doss, C. M. Komar, P. A. Cassak, F. D. Wilder, S. Eriksson, and J. F. Drake, "Asymmetric magnetic reconnection with a flow shear and applications to the magnetopause," Accepted in Journal of Geophysical Research, August 31, 2015

Gerbrand Ceder

Y. Wang, W. Richard, S.P. Ong, L. Miara, J. C. Kim, Y. Mo, and G. Ceder, Nature Mater., advanced online published, (2015) DOI: 10.1038/NMAT4369.

W. Sun, S. Jayaraman, W. Chen, K. A. Persson, G. Ceder. "Nucleation of metastable aragonite CaCO3 in seawater." P. Natl. Acad. Sci. 112 (2015) 3199.

J. Lee, D.-H. Seo, M. Balasubramanian, N. Twu, X. Li, G. Ceder, “A new class of high capacity cation-disordered oxides for rechargeable lithium batteries: Li-Ni-Ti-Mo oxides”, Energy Environ. Sci., advanced article (2015): DOI: 10.1039/C5EE02329G.

J. C. Kim, D.‐H. Seo, H. Chen, G. Ceder. "The Effect of Antisite Disorder and Particle Size on Li Intercalation Kinetics in Monoclinic LiMnBO3." Adv. Energy Mater. 5 (2015) 1401916.

N. Twu, X. Li, A. Urban, M. Balasubramanian, J. Lee, L. Liu, G. Ceder. "Designing new lithium-excess cathode materials from percolation theory: Nanohighways in LixNi2- 4x/3Sbx/3O2." Nano lett. 15 (2015) 596.

D.-H. Seo, A. Urban, G. Ceder, "Calibrating transition metal energy levels and oxygen bands in first principles calculations: accurate prediction of redox potentials and charge transfer in lithium transition metal oxides”, Phys. Rev. B, 92 (2015) 115118.

Sukanya Chakrabarti

de la Vega, Alex, Quillen, Alice, Carlin, Jeff, Chakrabarti, Sukanya, D’Onghia, Elena, Phase Wrapping of Epicyclic Perturbations in the Wobbly Galaxy, 2015, accepted to MNRAS, arXiv 1507.07489.

Chakrabarti, Sukanya, Saito, Roberto, Quillen, Alice, Gran, Felipe, Klein, Christopher & Blitz, Leo, Clustered Cepheid Variables 90 Kiloparsecs from the Galactic Center, 2015, ApJL, 802L, 4C [Featured in numerous press articles from NBC News, Scientific American, Sky & Telescope and many others]

Chakrabarti, Sukanya, Quillen, Alice, Chang, Philip, Merritt, David, Estimating Progenitor Masses of Tidally Disrupting Satellites Using An Eccentricity-Mass Relation, accepted to AJ, 2015, arXiv: 1401.4182

Wagner-Kaiser, Rachel, Demaio, Tahlia, Sarajedini, Ata & Chakrabarti, Sukanya, The Void in the Sculptor Group Spiral Galaxy NGC 247, 2014, MNRAS, 443, 3260

Garnet Chan

T. J. Watson Jr. and G. K.-L. Chan, ``Correct quantum chemistry in a minimal basis from effective Hamiltonians'', J. Chem. Theor. Comput., DOI: 10.1021/acs.jctc.5b00138 (2015)

A. Y. Sokolov, G. K.-L. Chan, ``A transformed framework for dynamic correlation in multireference problems'', J. Chem. Phys., 142, 124107 (2015)

Yuen-Dat Chan

W. Xu, et al. “The Majorana Demonstrator: A search for neutrinoless double-beta decay of 76Ge”, (2015), J. Phys. Conf. Ser., 606, 012004.

S. Mertens, et al. “Majorana Collaboration’s experience with Germanium detectors”, (2015), J. Phys. Conf. Ser., 606, 012005.

N. Abgrall, et al. “The Majorana Parts Tracking Database”, (2015), Nucl. Instr. Meth. A, 779, 52.

I. Guinn, et al. “Low background signal readout electronics for the Majorana Demonstrator”, (2015), J. Phys. Conf. Ser., 606, 012009.

G.K. Giovanetti, et al. “A dark matter search with MALBEK”, (2015), Phys. Procedia, 61, 77.

M.P. Green, et al. “The Majorana Demonstrator for 0nbb: Current status and future plans”, (2015), Phys. Procedia, 61, 232.

N. Abgrall, et al. “The Majorana low-noise low-background front-end electronics”, (2015), Phys. Procedia, 61, 654.

W. Xu, et al. “Testing the Ge detectors for the Majorana Demonstrator”, (2015), Phys. Procedia, 61, 807.

C. Cuesta et al., “Status of the Majorana Demonstrator”, Nucl. Part. Phys. Proc. 265, 70 (2015).

I. Guinn et al., “Low background signal readout electronics for the Majorana Demonstrator”, J. Phys. Conf. Ser. 606, 012009 (2015).

Yu. Efremenko et al., “Status of the Majorana Demonstrator: A search for neutrinoless double beta decay”, Int. J. Mod. Phys. A 30, 1530032 (2015).

C. Cuesta et al., “Analysis Techniques for background Rejection at the Majorana Demonstrator”, AIP Conf. Proc. 1672, 140006 (2015).

C. Cuesta et al., “Status of the Majorana Demonstrator”, arXiv:1507.07612.

Choong-Seock Chang

D.J. Battaglia, K.H. Burrell, C.S. Chang, S. Ku, J.S. deGrassie, and B.A. Grierson, Kinetic Neoclassical Transport in the H-mode Pedestal, Phys. Plasmas 21, 072508 (2014)

G. T. A. Huijsmans, C. S. Chang , N. Ferraro , L. Sugiyama , F. Waelbroeck , X. Q. Xu , A. Loarte , and S. Futatani, Modelling of edge localised modes and edge localised mode control, Phys. Plasmas 22, 021805 (2015)

R. M. Churchill, C. Theiler, B. Lipschultz; I. H. Hutchinson; M.L. Reinke, D. Whyte; J.W. Hughes, P. Catto, M. Landreman; D. Ernst, C. S. Chang, R. Hager, A. Hubbard, P. Ennever, J. R. Walk, Poloidal asymmetries in edge transport barriers, Phys. Plasmas 22, 056104 (2015)

S. Either, C.S. Chang, S. Ku, et al. "NERSC's Impact on Advances of Global Gyrokinetic PIC Codes for Fusion Energy Research", Computing in Science and Engineering 17, 10 (2015)

A.Y. Pankin, T. Raq, A.H. Kritz, G.Y. Park, C.S. Chang, S. Ku, D. Brunner, J.W. Hughes, B., LaBombard, J.L. Terry, and R.J. Groebner, "Kinetic modeling of divertor heat load fluxes in the Alcator C-Mod and DIII-D tokamak," accepted, Physics of Plasmas (2015)

James Chelikowsky

N.S. Bobbitt, N. Sai, N. Marom, M. Kim, and J.R. Chelikowsky, J. Chem. Phys. 141, 094309 (2014).

T.-L. Chan, A.J. Lee, W.K. Mok, and J.R. Chelikowsky, Nano Lett. 14, 6306 (2014).

M. Kim, N. Marom, N.S. Bobbitt, and J.R. Chelikowsky, J. Chem. Phys. 142, 044704 (2015).

T.-L. Chan, J. Souto-Casares, J.R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S.B. Zhang, Solid State Comm. 217,43 (2015).

J. Souto-Casares, T.-L. Chan, J.R. Chelikowsky, K.-M. Ho, C.-Z. Wang, and S.B. Zhang, Phys. Rev. B (in press). T.-L. Chan, A.J. Lee, and J.R. Chelikowsky, Phys. Rev. B 91, 235445 (2015).

Y. Zhou, J.R. Chelikowsky, X. Gao, and A. Zhou, Commun. in Comput. Phys. 18, 167 (2015). N.S. Bobbitt, G. Schofield, C. Lena, and J.R. Chelikowsky, Phys. Chem. Chem. Phys., (2015) Advance Article.

Jacqueline Chen

Y. Minamoto, H. Kolla, R. W. Grout, A. Gruber, and J. H. Chen, ?Effect of fuel composition and differential diffusion on flame stabilization in reacting syngas jets in turbulent cross-flow,? Combustion and Flame, (2015) 162(10): 3569-3579.

Z. Jozefik, A. R. Kerstein, H. Schmidt, S. Lyra, H. Kolla, J. H. Chen, ?One-dimensional turbulence modeling with comparison to DNS,? Combustion and Flame (2015), 162: 2999-2015.

A. Bhagatwala, R. Sankaran, S. Kokjohn, J. H. Chen, ?Numerical investigation of spontaneous flame propagation under RCCI conditions,? Combustion and Flame, (2015) 162 (9): 3412-3426.

Lyra, S., Wilde, B., Kolla, H., Seitzman, J., Lieuwen T., Chen, J. H., ?Structure and stabilization of hydrogen-rich transverse jets in a vitiated turbulent flow,? Combustion and Flame, (2015) 162:1234- 1248.

Y. Xin, C. S. Yoo, J. H. Chen, C. K. Law, ?A DNS study of self-accelerating cylindrical hydrogen-air flames with detailed chemistry,? Proc. Combust. Inst., 35 (2015) 753-760.

A. Bhagatwala, T. Lu, and J. H. Chen, ?Direct numerical simulations of HCCI/SACI with ethanol,? Combustion and Flame (2014) 161:1826-1841.

Yang Chen

Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode, Y. Chen, J. Chowdhury, S. E. Parker, and W. Wan, Physics of Plasmas 22, 042111 (2015).

Study of the L-mode tokamak plasma "shortfall" with local and global nonlinear gyrokinetic δf particle-in-cell simulation, J. Chowdhury, Weigang Wan, Yang Chen, Scott E. Parker, Richard J. Groebner, C. Holland and N. T. Howard, Phys. Plasmas 21, 112503 (2014).

Effects of the magnetic equilibrium on gyrokinetic simulations of tokamak microinstabilities, Weigang Wan, Yang Chen, Scott E. Parker and Richard J. Groebner, Phys. Plasmas 22, 062502 (2015).

Margaret Cheung

A. K. Manna, D. Balamurugan, M. S. Cheung, B. D. Dunietz, “Unraveling the mechanism of photo-induced charge-transfer in carotenoid-porphyrin-C60 molecular triad”, Journal of Physical Chemistry Letters, 6, 1231-1237 (2015).

Andrew Chien

A. Chien, P. Balaji, P. Beckman, N. Dun, A. Fang, H. Fujita, K. Iskra, Z. Rubenstein, Z. Zheng, R. Schreiber, J. Hammond, J. Dinan, A. Laguna, D. Richards, A. Dubey, B. van Straalen, M Hoemmen, M. Heroux, K. Teranishi, A. Siegel, and J. Tramm, "Versioned Distributed Arrays for Resilience in Scientific Applications: Global View Resilience", in International Conference on Computational Science (ICCS 2015), Reykjavik, Iceland, June 2015.

Aiman Fang and Andrew A. Chien, "How Much SSD Is Useful for Resilience in Supercomputers”, in ACM Symposium on Fault-tolerance at Extreme-Scale (FTXS) associated with HPDC 2015, Portland, Oregon, June 15, 2015

Hajime Fujita, Kamil Iskra, Pavan Balaji, and Andrew A. Chien, "Empirical Characterization of Versioning Architectures", in Proceedings of IEEE Cluster, September 8-10, 2015, Chicago.

Aiman Fang, Hajime Fujita and Andrew A. Chien, "Towards Understanding Post-Recovery Efficiency for Shrinking and Non-Shrinking Recovery", in Proceedings of the 8th Workshop on Resiliency in High Performance Computing (Resilience) in Clusters, Clouds, and Grids, at Euro-Par 2015, Vienna, Austria, August 24, 2015

Hank Childs

M. Larsen, S. Labasan, P. Navr ́atil, J. Meredith, and H. Childs. Volume Rendering Via Data- Parallel Primitives. In Proceedings of EuroGraphics Symposium on Parallel Graphics and Visualization (EGPGV), pages 53–62, Cagliari, Italy, May 2015.

Wai-Yim Ching

C. C. Dharamawardhana, R. Sakidja, S. Aryal and W. Y. Ching,” In search for zero thermal expansion anisotropy in Mo5Si3 by strategic alloying”, Journal of Alloys and Compounds 620 (2015) 427–433.

Jacob B. Schimelman, Daniel M. Dryden, Lokendra Poudel, Katherine E. Krawiec, Yingfang Ma, Rudolf Podgornik, V. Adrian Parsegian, Linda K. Denoyer, Roger H. French, Nicole F. Steinmetz, Wai-Yim Ching, “Optical Properties and Electronic Transitions of DNA Oligonucleotides as a Function of Composition and Stacking Sequence”, Phys. Chem. Chem. Phys. 17, 4589- 4599. DOI: 1039/c4cp03395g. (2015).

L. Poudel, A, Wen, N. Steinmetz, R. Podgornik and V. Adrian Parsegian, Roger H. French, W.Y. Ching, “Electronic structure and partial charge distribution of doxorubicin under different environments”, ChemPhysChem, 16, 2415 (2015) http://dx.doi.org/10.1002/cphc.201402893 (2015).

Daniel M. Dryden, Jaime C. Hopkins, Lin K. Denoyer, Lokendra Poudel, Nicole F. Steinmetz, Wai-Yim Ching, Rudolf Podgornik, V. Adrian Parsegian, Roger H. French. “Van Der Waals Interactions at Meso-scale: Open-Science Implementation, Anisotropy, Retardation, and Solvent Effects”, Langmuir, (accepted) DOI: 10.1021/acs.langmuir.5b00106 (2015).

S. Aryal, R. Sakidja, L. Ouyang, W.Y. Ching, “Elastic and Electronic Properties of Ti2Al(C1-xNx) Solid Solutions”, Journal of the European Ceramic Society 35(12): 3219-3227(2015).

C. Dhakal, R. Sakidja, S. Aryal and W.Y. Ching, “Calculation of Lattice Thermal Conductivity of MAX Phases”, J. Eur. Ceramic. Soc. Journal of the European Ceramic Society 35(12): 3203-3212. (2015).

S. Aryal, K. Matsunaga, and W- Y. Ching, “Elastic and mechanical properties of Zn and Mg doped Hydroxyapatite (HAP) Crystals”, J. Mechanical Behavior of Biomedical Materials 47, 135-146 (2015). http://dx.doi.org/ 10.1016/j.jmbbm.2015.03.018.

Jaime C Hopkins, Rudolf Podgornik, Wai-Yim Ching, Roger H. French, and V. Adrian Parsegian,“Disentangling the Effects of the Shape and Materials Response in the Van Der Waals Interactions between Anisotropic bodies”, Journal of Phys. Chemistry C.(Accepted,2005) DOI: 10.1021/acs.jpcc.5b01870.

Wai-Yim Ching, “Materials Informatics using Ab initio Data: Application to MAX Phases”, in “Information-driven approach to materials discovery and design”, Springer Materials Series. Editors: Turab Lookman, Frank Alexander and Krishna Rajan. (2015).

B. Walker, C. C. Dharmawardhana, Nasia Dari, Paul Rulis and Wai-Yim Ching, “Electronic and optical properties of amorphous GeO2 glass with comparison to a-SiO2”, J. of Non-crystalline Solids. 428, 176-183 (2015).

C. C. Dharamawardhana, M. Bakare, A. Misra, and W. Y. Ching, “Nature of interatomic bonding in controlling the mechanical properties of calcium silicate hydrates. submitted to J. American Ceram. Soc..

J. Eifler, R. Podgornik, V. Adrian Parsegian, Roger H. French, N. Steinmetz, and W.Y. Ching, “Partial Charge distribution and Hydrogen Bonding of a Collagen α2-chain using structural models for dry, hydrated and protonated/deprotonated structural models”, submitted to International J. of Quantum Chemistry.

Lokendra Poudel, Nicole F. Steinmetz, Roger H. French, V. Adrian Parsegian, Rudolf Podgornik, Wai-Yim Ching, “Investigation of topology, metal ions, solvent effect and Hoogsteen hydrogen bonding in models of human telomeric G-quadruplex DNA.’, to be submitted to Nature Communication.

YongMan Choi

K. A. Kuttiyiel, Y. Choi, S. Hwang, G. Park, T. Yang, D. Su, K. Sasaki, P. Liu, R. R. Adzic, “Enhancement of the Oxygen Reduction on Nitride Stabilized Pt-M (M = Fe, Co, or Ni) Core-Shell Nanoparticle Electrocatalysts,” Nano Energy, 442 (2015).

Mei-Yin Chou

"Determination of Band Alignment in the Single Layer MoS2/WeS2 Heterojunction," M.-H. Chiu, C. Zhang, H.-W. Shiu, C.-P. Chuu, C.-H. Chen, C.-Y. S. Chang, C.-H. Chen, M. Y. Chou, C.-K. Shih and L.-J. Li, Nature Communications 6, 7666/1-6 (2015).

Alok Choudhary

Zhengzhang Chen, Seung Woo Son, William Hendrix, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. NUMARCK: Machine Learning Algorithm for Resiliency and Checkpointing. In the proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November 2014.

Ruben Buaba, Abdollah Homaifar, William Hendrix, Seung Woo Son, Wei-keng Liao, and Alok Choudhary. Randomized Algorithm for Approximate Nearest Neighbor Search in High Dimensions. Journal of Pattern Recognition Research, 9(1), October 2014.

Yusheng Xie, Zhengzhang Chen, Diana Palsetia, Ankit Agrawal, and Alok Choudhary. Indexing Bipartite Memberships in Web Graphs. In the 6th IEEE/ACM International Conference on Advances in Social Network Analysis and Mining, August 2014.

Kimberly Claffy

A. Dainotti, K. Benson, A. King, k. claffy, E. Glatz, X. Dimitropoulos, P. Richter, A. Finamore, and A. Snoeren, "Lost in Space: Improving Inference of IPv4 Address Space Utilization", Tech. rep., Center for Applied Internet Data Analysis (CAIDA), Oct 2014.

A. Dainotti, C. Squarcella, E. Aben, K. Claffy, M. Chiesa, M. Russo, and A. Pescapè, "Analysis of Country- wide Internet Outages Caused by Censorship", IEEE/ACM Transactions on Networking, vol. 22, no. 6, pp. 1964--1977, Dec 2014. An earlier version of this paper was presented in the proceedings of the Internet Measurement Conference (IMC) in 2011.

A. Dainotti, A. King, K. Claffy, F. Papale, and A. Pescapè, "Analysis of a "/0" Stealth Scan from a Botnet", IEEE/ACM Transactions on Networking, vol. 23, no. 2, pp. 341--354, Apr 2015. An earlier version of this paper was presented in the proceedings of the Internet Measurement Conference (IMC) in 2012.

K. Benson, A. Dainotti, k. claffy, A. Snoeren, and M. Kallitsis, "Leveraging Internet Background Radiation for Opportunistic Network Analysis", in Internet Measurement Conference (IMC), Oct 2015. To be presented at IMC 2015.

T. Zseby, F. Vázquez, A. King, and k. claffy, "Teaching Network Security With IP Darkspace Data", IEEE Transactions on Education, Apr 2015.

T. Zseby, N. Brownlee, A. King, and k. claffy, "Nightlights: Entropy-based Metrics for Classifying Darkspace Traffic Patterns", in Passive and Active Network Measurement Workshop (PAM). Mar 2014, PAM 2014.

Bruce Cohen

A. Kemp and L.Divol, Surface heating of solid matter in relativistic laser interaction, submitted to Phys Rev Lett, June 2015 H.Chen et al, The scaling of electron and positron generation in intense laser-solid interactions, Physics of Plasmas 22, 056705 (2015)

M. Dorf, R. Cohen, M. Dorr, J. Hittinger, and T. D. Rognlien, �Progress with the COGENT Edge Kinetic Code: Implementing the Fokker-Plank Collision Operator�, Contr. Plasma Phys., 54, 517 (2014).

A.M. Dimits, Ilon Joseph and Maxim Umansky, "A Fast Non-Fourier Method For Landau-fluid Operators," Phys. Plasmas, 21, 055907 (2014) (published online 5/22/2014).

G.Y. Zheng, X.Q. Xu, D.D. Ryutov, Y.D. Pan, T.Y. Xia. �Magnetic configuration flexibility of snowflake divertor for HL-2M.� Fusion Engineering and Design, 89, 2621, November 2014.

Wonjae Lee; Umansky, M.V.; Angus, J.R.; Krasheninnikov, S.I., �Electromagnetic effects on dynamics of high-beta filamentary structures� Physics of Plasmas, Volume: 22 Issue: 1 Pages: 012505, Published: Jan. 2015.

M.V. Umansky, A.M. Dimits, I. Joseph, J.T. Omotani, T.D. Rognlien, �Modeling of tokamak divertor plasma for weakly collisional parallel electron transport�, Journal of Nuclear Materials, Published online Nov 2014.

J.T. Omotani, B.D. Dudson, E. Havl�čkov�, M. Umansky, �Non-local parallel transport in BOUT++�, Journal of Nuclear Materials, Published online Nov 2014.

Wonjae Lee; Umansky, M.V.; Angus, J.R.; Krasheninnikov, �Electromagnetic effects on plasma blob- filament transport�, S.I, Journal of Nuclear Materials, Published online Nov 2014.

B. D. Dudson, A. Allen, G. Breyiannis, E. Brugger, J. Buchanan, L. Easy, S. Farley, I. Joseph, M. Kim, A. D. McGann, J. T. Omotani, M. V. Umansky, N. R. Walkden, T. Xia and X. Q. Xu, �BOUT++: Recent and current developments,� 81, 365810104 (2015).

Z. X. Liu, X. Q. Xu, X. Gao, T. Y. Xia, I. Joseph, W. H. Meyer, S. C. Liu, G. S. Xu, L. M. Shao, S. Y. Ding, G. Q. Li, and J. G. Li, �Three dimensional nonlinear simulations of edge localized modes on the EAST tokamak using BOUT++ code,� Phys. Plasmas 21, 090705 (2014).

G.Y. Zheng, X.Q. Xu, D.D. Ryutov, Y.D. Pan, T.Y. Xia. �Magnetic configuration flexibility of snowflake divertor for HL-2M.� Fusion Engineering and Design, 89, 2621, November 2014.

C. H. Ma, X. Q. Xu, P. W. Xi and T. Y. Xia, �Impact of relative phase shift on inward turbulent spreading�, Phys. Plasmas 22, 010702 (2015).

Y. L. Zhou, Z. H. Wang, X. Q. Xu, H. D. Li, H. Feng and W. G. Sun, �Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations�, Phys. Plasmas 22, 012503 (2015).

G. T. A. Huijsmans, C. S. Chang, N. Ferraro, L. Sugiyama, F. Waelbroeck, X. Q. Xu, A. Loarte and S. Futatani, �Modelling of edge localised modes and edge localised mode control�, Phys. Plasmas 22, 021805 (2015).

T. Rhee, S.S. Kim, Hogun Jhang, G.Y. Park and R. Singh, A mechanism for magnetic field stochastization and energy release during an edge pedestal collapse, Nucl. Fusion 55 032004 doi: 10.1088/0029- 5515/55/3/032004 M. Dorf et al, "Continuum Kinetic Modeling of the Tokamak Plasma Egde" in preparation (to be submitted as a technical manuscript for the invited talk at the 2015 APS/DPP meeting).

S. Smith, et al., Nucl. Fusion 55 (2015) 083011.

M. Dorf, R. Cohen, M. Dorr, J. Hittinger, and T. D. Rognlien, ?Progress with the COGENT Edge Kinetic Code: Implementing the Fokker-Plank Collision Operator?, Contr. Plasma Phys., 54, 517 (2014).

A.M. Dimits, Ilon Joseph and Maxim Umansky, "A Fast Non-Fourier Method For Landau-fluid Operators," Phys. Plasmas, 21, 055907 (2014) (published online 5/22/2014).

G.Y. Zheng, X.Q. Xu, D.D. Ryutov, Y.D. Pan, T.Y. Xia. ?Magnetic configuration flexibility of snowflake divertor for HL-2M.? Fusion Engineering and Design, 89, 2621, November 2014.

Wonjae Lee; et al. 'Electromagnetic effects on dynamics of high-beta filamentary structures" Physics of Plasmas, Volume: 22 Issue: 1 Pages: 012505, Published: Jan. 2015.

M.V. Umansky, A.M. Dimits, I. Joseph, J.T. Omotani, T.D. Rognlien, ?Modeling of tokamak divertor plasma for weakly collisional parallel electron transport?, Journal of Nuclear Materials, Published online Nov 2014.

J.T. Omotani, B.D. Dudson, M. Umansky, ?Non-local parallel transport in BOUT++?, Journal of Nuclear Materials, Published online Nov 2014.

Wonjae Lee; Umansky, M.V.; Angus, J.R.; Krasheninnikov, ?Electromagnetic effects on plasma blob- filament transport?, S.I, Journal of Nuclear Materials, Published online Nov 2014.

B. D. Dudson, et al. "BOUT++: Recent and current developments," 81, 365810104 (2015).

Z. X. Liu, et al., "Three dimensional nonlinear simulations of edge localized modes on the EAST tokamak using BOUT++ code," Phys. Plasmas 21, 090705 (2014).

G.Y. Zheng, et al. . "Magnetic configuration flexibility of snowflake divertor for HL-2M." Fusion Engineering and Design, 89, 2621, November 2014.

C. H. Ma, X. Q. Xu, P. W. Xi and T. Y. Xia, ?Impact of relative phase shift on inward turbulent spreading?, Phys. Plasmas 22, 010702 (2015).

Y. L. Zhou, Z. H. Wang, X. Q. Xu, H. D. Li, H. Feng and W. G. Sun, ?Comparisons between tokamak fueling of gas puffing and supersonic molecular beam injection in 2D simulations?, Phys. Plasmas 22, 012503 (2015).

G. T. A. Huijsmans, C. S. Chang, N. Ferraro, L. Sugiyama, F. Waelbroeck, X. Q. Xu, A. Loarte and S. Futatani, ?Modelling of edge localised modes and edge localised mode control?, Phys. Plasmas 22, 021805 (2015).

Study of the L-mode tokamak plasma ???shortfall??? with local and global nonlinear gyrokinetic delta-f particle-in-cell simulation, J. Chowdhury, Weigang Wan, Yang Chen, Scott E. Parker, Richard J. Groebner, C. Holland and N. T. Howard, Phys. Plasmas 21, 112503 (2014)

Particle-in-cell delta-f gyrokinetic simulations of the microtearing mode, J. Chowdhury, Yang Chen, Weigang Wan, Scott. E Parker, W. Guttenfelder, J. M. Canik, Under Review, Physics of Plasmas "Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode" Y. Chen, J. Chowdhury, S. E. Parker, and W. Wan Physics of Plasmas 22, 042111 (2015); doi: 10.1063/1.4919023

X. Q. Xu, J. F. Ma and G. Q. Li, ?Impact of the pedestal plasma density on dynamics of edge localized mode crashes and energy loss scaling?, Phys. Plasmas 21, 120704 (2014).

S. C. Liu, et al, Effects of heating power on divertor in-out asymmetry and scrape-off layer flow in reversed field on Experimental Advanced Superconducting Tokamak?, Physics of Plasmas 21, 122514 (2014).

Zhao Deng and R. E. Waltz, "Testing the high turbulence level breakdown of low-frequency gyrokinetics againsthigh-frequency cyclokinetic simulations",Physics of Plasmas (1994-present) 22, 056101 (2015)

Zhao Deng, R.E. Waltz. 'Numerical methods for nonlinear simulations of cyclokinetics illustrating the breakdown of gyrokinetics at high turbulence levels", Computer Physics Communication (2015), https://dx.doi/10.1016/j.cpc2015.04.012

C. T. Holcomb, et al. ,?Fast-ion transport in qmin>2 , high- β steady-state scenarios on DIII-D? Phys. of Plasmas 22, 055904 (2015)

Marvin Cohen

M. Jain, J. Deslippe, G. Samsonidze, M.L. Cohen, J.R. Chelikowsky, and S.G. Louie,"Improved quasiparticle wave functions and mean field for G0W0 calculations: Initialization with COHSEX operator," Phys. Rev. B 90, 115148 (2014).

J. Lischner, T. Bazhirov, A. H. MacDonald, M. L. Cohen, and S. L. Louie,"First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide," Phys. Rev. B 91, 020502(R) (2015).

S. Coh, M. L. Cohen, S. G. Louie, "Large electron-phonon interactions from FeSe phonons in a monolayer," New J. of Physics 17, 073027 (2015).

H. Oh, S. Coh, and M. L. Cohen, "Calculation of the specific heat of optimally K-doped BaFe2As2," J. Phys.: Condens. Matter 27, 335504 (2015).

Samuel Cohen

Y. Razin, M. Paluszek, G. Pajer, and S.A. Cohen, "Modular aneutronic fusion reactor for rocket propulsion," Acta Astronautica 105, (2014) 145.

G. Wurden et al., A new vision for fusion energy research: fusion rocket engines for planetary defense, to appear in J. Fus. Energy

Phillip Colella

Euro-Par 2015 TITLE: A Case Study of Application Structure Aware Resilience Through Differentiated State Saving and Recovery AUTHORS: Anshu Dubey, Hajime Fujita, Zachary Rubenstein, Brian Van Straalen and Andrew Chien "THE CONVERGENCE OF PARTICLE-IN-CELL SCHEMES FOR COSMOLOGICAL DARK MATTER SIMULATIONS" Andrew Myers, Phillip Colella, and Brian Van Straalen. http://arxiv.org/abs/1503.05969 Submitted to ApJ. In Final Review.

Dharshi Devendran, Daniel Graves, Hans Johansen, ?A Hybrid Multigrid Algorithm for Elliptic Problems using Adaptive Higher-Order Cut Cells,? Proceedings of European Multigrid Conference, September 9-12, 2014 (in review).

"Computation of Volume Potentials on Structured Grids via the Method of Local Corrections", Phil Colella, Christos Kavouklis, Peter McCorquodale. submitted to Communications in Applied Mathematics and Computational Science

William Collins

Bohn, T.J., W. J. Riley, Z. M. Subin, et al. (2015), WETCHIMP-WSL: intercomparison of wetland methane emissions models over West Siberia, Biogeosciences.

Bouskill, N. J., W. J. Riley, J. Y. Tang (2014), Meta-analysis of high-latitude nitrogen-addition and warming studies implies ecological mechanisms overlooked by land models, Biogeosciences.

Garfinkel, C. I., J. J. Benedict, E. D. Maloney (2014), Impact of the MJO on the boreal winter extratropical circulation, GRL.

Hugelius, G., C. D. Koven, et al. (2014), Estimated stocks of circumpolar permafrost carbon with quantified uncertainty ranges and identified data gaps, Biogeosciences.

Koven, C. D., D. M. Lawrence, W. J. Riley (2015), Permafrost carbon-climate feedback is sensitive to deep soil carbon decomposability but not deep soil nitrogen dynamics, PNAS.

Koven, C. D., et al. (2015) A simplified, data-constrained approach to estimate the permafrost carbon-climate feedback, Philosophical Transactions of the Royal Society A (accepted).

Koven, C. D., W. J. Riley, et al. (2015), Controls on terrestrial carbon feedbacks by productivity vs. turnover in the CMIP5 Earth System Models, Biogeosciences Discussions.

Le Quere, C., C. Koven, et al. (2015), Global carbon budget 2014, Earth System Science Data.

Liu, Y., G. Bisht, Z. M. Subin, W. J. Riley and G. S. H. Pau (2015). A hybrid reduced order model of fine resolution hydrologic simulation at NGEE-Arctic study sites, Vadose Zone Journal (accepted).

Maggi, F., W. J. Riley (2015), The effect of temperature on the rate, affinity, and N-15 fractionation of NO3 (-) during biological denitrification in soils, Biogeochemistry.

Mishra, U., W. J. Riley (2015), Scaling impacts on environmental controls and spatial heterogeneity of soil organic carbon stocks, Biogeosciences.

Negron-Juarez, R. I., C. D. Koven, W. J. Riley, R. G. Knox, J. Q. Chambers (2015), Observed allocations of productivity and biomass, and turnover times in tropical forests are not accurately represented in CMIP5 Earth system models, Environmental Research Letters.

Pau, G. S. H., G. Bisht, W. J. Riley (2014), A reduced-order modeling approach to represent subgrid-scale hydrological dynamics for land-surface simulations: application in a polygonal tundra landscape, Geoscientific Model Development.

Peng, S., C. Koven, et al. (2015), Simulated high-latitude soil thermal dynamics during the past four decades, The Cryosphere Discussions.

Rawlins, M. A., C. Koven, et al. (2015), Assessment of model estimates of land-atmosphere CO2 exchange across Northern Eurasia, Biogeosciences.

Schostag, M., N. Tas, B. Elberling, J. K. Jansson, et al. (2015), Distinct summer and winter bacterial communities in the active layer of Svalbard permafrost revealed by DNA- and RNA-based analyses, Frontiers in Microbiology

Schuur, E. A. C. D. Koven, et al. (2015), Climate change and the permafrost carbon feedback, Nature.

Shi, X., P. E. Thornton, D. M. Ricciuto, P. J. Hanson, J. Mao, S. D. Sebestyen, N. A. Griffiths and G. Bisht (2015), Representing northern peatland microtopography and hydrology within the Community Land Model, Biogeosciences Discussions.

Tang, J., W. J. Riley (2015), Weaker soil carbon-climate feedbacks resulting from microbial and abiotic interactions, Nature Climate Change.

Wang, H.-J., W. J. Riley, W. D. Collins (2015), Statistical uncertainty of eddy covariance CO2 fluxes inferred using a residual bootstrap approach, Agricultural and Forest Meteorology.

Zhu, Q., W. J. Riley (2015), Improved modelling of soil nitrogen losses, Nature Climate Change.

Zhu, Q., W. J. Riley, J. Tang, C. D. Koven (2015), Multiple soil nutrient competition between plants, microbes, and mineral surfaces: model development, parameterization, and example applications in several tropical forests, Biogeosciences Discussions.

Boyle, J. S., S. A. Klein, D. D. Lucas, et al., 2014, The parametric sensitivity of CAM5 MJO, J. Geophys. Res.

Chowdhary, K., M. Salloum, B. Debusschere, V. E. Larson (2015). Quadrature methods for the calculation of subgrid microphysics moments." Mon. Wea. Rev.

Duarte, M., D.M. Romps, et al. (2014), "A numerical study of methods for moist atmospheric flows: compressible equations," Monthly Weather Review.

Fan, J. Y.-C. Liu, G. J. Zhang, Q. Chen, P. Kollias, S. Ghan, et al. (2015): Improving representation of convective transport for scale-aware parameterization: 1. Convective and cloud properties simulated with spectral bin and bulk microphysics, J. Geophys. Res. Atmos.

Gettelman, A., P. H. Caldwell, et al. 2014: Advanced Two-Moment Microphysics for Global Models. Part II: Global model solutions and Aerosol-Cloud Interactions. J. Climate.

Guba, O., M.A. Taylor, P. Ullrich, J.R. Overfelt, M.N. Levy (2014): "The spectral element method on variable resolution grids: Evaluating grid sensitivity and resolution-aware numerical viscosity", Geosci. Model Dev.

Guo, Z., M. Wang, Y. Qian, V. E. Larson, S. Ghan, M. Ovchinnikov, et al. (2015): Parametric behaviors of CLUBB in simulation of low clouds in the Community Atmosphere Model CAM5. J. Adv. Model. Earth Sys.

Langhans, W., K. Yeo, D.M. Romps (2015): "Lagrangian investigation of the precipitation efficiency of convective clouds." Journal of the Atmospheric Sciences.

Liu, Y.-C., J. Fan, G. J. Zhang, K.-M. Xu, S. Ghan (2015): Improving representation of convective transport for scale-aware parameterization: 2. Analysis of cloud-resolving model simulations. J. Geophys. Res. Atmos. Lott,

P.A., C.S. Woodward, K.J. Evans (2014). Algorithmically scalable block preconditioner for fully implicit shallow water equations in CAM-SE. Comp. Geosci.

McCorquodale, P., P. Ullrich, H. Johansen, P. Colella, "An adaptive multiblock high-order finite-volume method for solving the shallow-water equations on the sphere," Communications in Applied Mathematics and Computational Science (CAMCoS).

Romps, D.M. (2014), "An analytical model for tropical relative humidity," Journal of Climate.

Romps, D.M. (2015): MSE minus CAPE is the true conserved variable for an adiabatically lifted parcel, Journal of the Atmospheric Sciences.

Romps, D.M., J.T. Seeley, D. Vollaro, J. Molinari (2014), "Projected increase in lightning strikes in the United States due to global warming," Science.

Saenz, J.A., Q. Chen, T. Ringler, (2015): Prognostic residual-mean flow in an ocean general circulation model and its relation to prognostic Eulerian-mean flow. Journal of Physical Oceanography. (accepted).

Storer, R., V. Larson, M. Wang, P. Rasch, et al. (2015): Parameterizing deep convection using the assumed probability density function method, Geoscientific Model Development.

Suhas, E., G. J. Zhang (2015): Evaluating convective parameterization closures using cloud-resolving model simulation of tropical deep convection,� J. Geophys. Res. Atmos.

Thayer-Calder, K., A. Gettelman, C. Craig, S. Goldhaber, V.E. Larson, M.C. Wyant, M. Wang, Z. Guo, S.J. Ghan, et al. (2015): A unified parameterization of clouds and turbulence using CLUBB and subcolumns in the Community Atmosphere Model, Geosci. Model Dev. Discuss.

Ullrich, P.A., M.A. Taylor (2015): "Arbitrary-Order Conservative and Consistent Remapping and a Theory of Linear Maps, Part 1", Mon. Wea. Rev.

Wan, H., P.J. Rasch, M.A. Taylor, C. Jablonowski (2015): Short-term time step convergence in a climate model, J. Adv. Model. Earth Syst.

Zarzycki, C.M., C. Jablonowski, D.R. Thatcher, M.A. Taylor (2015): "Effects of localized grid refinement on the general circulation and climatology in the Community Atmosphere Model", J. Clim.

P. McCorquodale, P. Ullrich, H. Johansen, P.Colella, �An adaptive multiblock high-order finite-volume method for solving the shallow-water equations on the sphere,� Comm. App. Math. Comp. Sci. (CAMCoS), vol. 10-2, (2015), p. 121 - 162. URL: http://msp.org/camcos/2015/10-2/ (DOI: 10.2140/camcos.2015.10-2)

Rubin, J. I., and W. D. Collins (2014), Global simulations of aerosol amount and size using MODIS observations assimilated with an Ensemble Kalman Filter, Journal of Geophysical Research-Atmospheres, 119(22), 12780-12806, DOI: 10.1002/2014jd021627.

Wang, H.-J., W. J. Riley, and W. D. Collins (2015), Statistical uncertainty of eddy covariance CO2 fluxes inferred using a residual bootstrap approach, Agricultural and Forest Meteorology, 206, 163-171, DOI:10.1016/j.agrformet.2015.03.011.

Zhu, Q., and W. J. Riley, 2015. Improved modeling of soil nitrogen losses, Nature Climate Change (accepted).

Zhu, Q., W. J. Riley, J. Y. Tang, and C. D. Koven, 2015, Multiple soil nutrient competition between plants, microbes, and mineral surfaces: Model development, parameterization, and example applications in several tropical forests, Biogeosciences Discussion, 12, doi:10.5194/bgd-12-4057-2015, 4057-4106.

Gil Compo

Cram, T.A., G. P. Compo, X. Yin, R. J. Allan, C. McColl, R. S. Vose, J.S. Whitaker, N. Matsui, L. Ashcroft, R. Auchmann, P. Bessemoulin, T. Brandsma, P. Brohan, M. Brunet, J. Comeaux, R. Crouthamel, B. E. Gleason, Jr., P. Y. Groisman, H. Hersbach, P. D. Jones, T. Jonsson, S. Jourdain, G. Kelly, K. R. Knapp, A. Kruger, H. Kubota, G. Lentini, A. Lorrey, N. Lott, S. J. Lubker, J. Luterbacher, G. J. Marshall, M. Maugeri, C. J. Mock, H. Y. Mok, O. Nordli, M. J. Rodwell, T. F. Ross, D. Schuster, L. Srnec, M. A. Valente, Z. Vizi, X. L. Wang, N. Westcott, J. S. Woollen, S. J. Worley, 2015: The International Surface Pressure Databank version 2. Geoscience Data J., 2, 31-46. DOI: 10.1002/gdj3.25

Sardeshmukh, P.D., G.P.Compo, and C. Penland, 2015: Need for caution in interpreting extreme weather statistics. J. Climate, in press, doi:10.1175/JCLI-D-15-0020.1.

Stickler, A., S. Storz, R. Wartenburger, H. Hersback, G.P. Compo, P. Poli, D. Dee, and S. Broennimann, 2015: Upper-air observations from the German Atlantic Expedition (1925-27) and comparison with the Twentieth Century and ERA-20C reanalyses. Met. Zeit., in press, doi:10.1127/metz/2015/0683.

Stucki, P., S. Broennimann, O. Martius, C. Welker, R. Rickli, S. Dierer, D. N. Bresch, G. P. Compo, P. D. Sardeshmukh, 2015: Dynamical downscaling and loss modeling for the reconstruction of historical weather extremes and their impacts - A severe foehn storm in 1925. Bull. Amer. Met. Soc., 96, 1233-1241, doi:10.1175/BAMS-D-14-00041.1.

Alan Condron

Hill, J.C. and Condron, A. (2014) Subtropical iceberg scours and meltwater routing in the deglacial western North Atlantic, Nature Geoscience, doi:10.1038/ngeo2267

Valentino Cooper

B. Grosso, V. R. Cooper, P. Pine, A. Hashibon, Y. Yaish and J. Adler Visualization of electronic density Comput. Phys. Commun. 195, 1 (2015)

V. R. Cooper and K. J. Donald First principles predictions of van der Waals bonded inorganic crystal structures: Test case, HgCl2 Phys. Procedia 68, 25 (2015)

H. Dixit, J. H. Lee, J. Krogel, S. Okamoto and V. R. Cooper Stabilization of weak ferromagnetism by strong magnetic response to epitaxial strain in multiferroic BiFeO3 Sci. Rep. 5, 12969 (2015)

R. E. Ruther, A. M. Pezeshki, H. Dixit, R. L. Sacci, V. R. Cooper, J. Nanda and G. M. Veith Correlating local structure with electrochemical activity in Li2MnO3: A combined experimental and theoretical Raman spectroscopic investigation J. Phys. Chem. C 119, 18022 (2015)

H. Dixit, C. Beekman, C. M. Schlep���tz, W. Siemons, Y. Yang, N. Senabulya, R. Clarke, M. Chi, H. M. Christen and V. R. Cooper Understanding strain-induced phase transformations in BiFeO3 thin films Adv. Sci. 2, 1500041 (2015)

H. Dixit, W. Zhou, J.-C. Idrobo, J. Nanda and V. R. Cooper Facet dependent disorder in pristine high voltage Lithium-Manganese-rich cathodes ACS Nano 8, 12710 (2014)

Stephen Cramer

L. B. Gee et al., Docking and migration of carbon monoxide in nitrogenase: the case for gated pockets from infrared spectroscopy and molecular dynamics. Biochemistry 54, 3314-3319 (2015).

M. Maiuri et al., Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy - Observation of a candidate promoting vibration. J Inorg Biochem, (2015).

Silvia Crivelli

Khoury, G., Liwo, A., Khatib, F., Zhou, H., Chopra, G., Bacardit, J., Bortot, L., Delbem, A.C., Deng, X., Faccioli, R., He, Y., Krupa, P., Li, J., Mozolewska, M., Baker, D., Cheng, J., Floudas, C., Keasar, C., Levitt, M., Popović, Z., Scheraga, H., Skolnick, J., Crivelli, S. & Foldit Players (2014). WeFold: A coopetition for protein structure prediction. Proteins: Structure, Function, and Bioinformatics 82(9), 1850-1868.

Mirzaei, S., Sidi, T., Keasar, C., and Crivelli, S. (2015) Purely structural protein scoring functions using support vector machine and ensemble learning. IEEE Transactions on Computational Biology and Bioinformatics. In press.

Blake, L., Khatib, F., Keasar, C., Wallner, B., Zang, Y., Chopra, G., Faraggi, E., Pawlowski, M., Kloczkowski, A., Koepnick, B., McGuffin, L., Seok, C., Heo, L., Rie, G., Krupa, P., Mozolewska, M., Sieradzan, A., He, Y., Yin, Y., Lipska, A., Ślusarz, M., Ślusarz, R., Kieslich, C., Smadbeck, J., Khoury, G., Tamamis, P., Floudas, C., Baranowski, M., Czaplewski, C., Ganzynkowicz, R., Giedo&;, A. Liwo, A., Ołdziej, S., Wirecki, T., Zaborowski, B., Scheraga, H., Li, J., Bhattacharya, D., Cheng, J., Ovchinnikov, S., Baker, D., Faccioli, R., Bortot, L., Defelicibus, A., Delbem A., Vishveshwara, S., Ghosh, S., Crivelli, S. , and Foldit Players (2016). CASP11 though the WeFold glass. To be submitted.

Peter Cummings

C. Klein, C. R. Iacovella, C. McCabe, P. T. Cummings. "Tunable Transition from Hydration to Monomer-Supported Lubrication in Zwitterionic Monolayers Revealed by Molecular Dynamics Simulation." Soft Matter, 2015, 11(17), 3340-3346.

J. Black, C. R. Iacovella, C. McCabe, P. T. Cummings. ?Molecular Dynamics Study of Alkylsilane Monolayers on Realistic Amorphous Silica Substrates.? Langmuir, 2015, 31(10), 3086-3093.

L. A. Mitchell, B. Schindler, G. Das, M. C. dos Ramos, C. McCabe, P. T. Cummings, and M. D. LeVan, ?Prediction of n-Alkane Adsorption on Activated Carbon Using the SAFT-FMT-DFT Approach" Journal of Physical Chemistry C, 2015, 119(3), 1457?1463.

H. Zhou, A. Uysal, D. M. Anjos, Y. Cai, S. H. Overbury, M. Neurock, J. K. McDonough, Y. Gogotsi, and P. Fenter, "Understanding Defect-Stabilized NonCovalent Functionalization of Graphene,"Advanced Materials Interface, 2015, 1500277(1-8) (2015). DOI: 10.1002/admi.201500277

Guang Feng, Song Li, Wei Zhao and Peter T. Cummings, "Microstructure of Room Temperature Ionic Liquids at Stepped Graphene Electrodes," AIChE Journal, 2015, 61 (9), 3022- 3028. (Tribute to Founders: John M. Prausnitz. Thermodynamics and Molecular-Scale Phenomena)

Jennifer M. Black, M. Baris Okatan, Guang Feng, Peter T. Cummings, Sergei V. Kalinin, and Nina Balke*, "Topological defects in electric double layers of ionic liquids at carbon interfaces," Nano Energy, 2015, 15, 737?45

Song Li, Wei Zhao, Guang Feng, and Peter T. Cummings, "Computational Study of Dicationic Ionic Liquids/CO2 Interfaces," Langmuir, 2015, 31 (8), 2447?454

Ahmet Uysal, Hua Zhou, Guang Feng, Sang Soo Lee, Song Li, Peter T. Cummings, Pasquale F. Fulvio, Sheng Dai, John K. McDonough, Yury Gogotsi and Paul Fenter*, "Interfacial Ionic ?iquids? Connecting Static and Dynamic Structures," Journal of Physics: Condensed Matter, 2015, 27(3), 032101. (Fast Track Communication)

Song Li, Jos? Leobardo Ba?uelos, Pengfei Zhang, Guang Feng, Sheng Dai and Peter T. Cummings, "Toward Understanding the Structural Heterogeneity and Ion Pair Stability in Dicationic Ionic Liquids by Molecular Dynamics Simulation and Small-Angle X-ray Scattering," Soft Matter, 2014, 10 (45), 9193 - 9200.

X. Kong, Z.X. Li, D. N. Lu, Z. Liu, and J. Wu, "Molecular dynamics for the charging behavior of nanostructured electric double layer capacitors containing room temperature ionic liquids", Nano Research, 8(3): 931?40, 2015.

J. Fu, R. Custelcean, J. Wu, D.E. Jiang, "Nitrogen-Doped Porous Aromatic Frameworks for Enhanced CO2 Adsorption," Journal of Colloid and Interface Science, 438, 191-195 (2015).

J. Fu, Y. Liu, Y. Tian, J. Wu, "Density functional methods for fast screening of metal-organic frameworks for hydrogen storage," Journal of Physical Chemistry C, 119 (10), 5374-5385, 2015.

W. Silvestre-Alcantara, D. Henderson, J. Wu, M. Kaja and S. Lamperski, "Structure of an electric double layer containing a 2:2 valency dimer electrolyte," Journal of Colloid and Interface Science, 449 175?79, 2015.

X. Kong, J. Wu, and D. Henderson, "Density functional theory study of the capacitance of single file ions in a narrow cylinder," Journal of Colloid and Interface Science, 449, 130?35, 2015.

N. Mehio, S. Dai, J. Wu, and D. Jiang, "Theoretic Insights into Porous Carbon-Based Super capacitors," Chapter in "Nanocarbons for Advanced Energy Storage," edited by X. L. Feng, John Wiley & Sons, Inc., 361-378, 2015.

X. Kong, A. Gallegos, D. N. Lu, Z. Liu, and J. Wu, "Molecular Theory for Optimization of Electrode Configuration and Process Parameters in Blue Energy Extraction," Phys. Chem. Chem. Phys., DOI: 10.1039/c5cp03514g, 2015.

C. Zhan, J. Neal, J. Wu, D. Jiang, "Quantum Effects on the Capacitance of Carbon Electrodes," J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.5b05930

B. Anasori, Y. Xie, M. Beidaghi, J. Lu, B. Hosler, L. Hultman, P. R. C. Kent, Y. Gogotsi and M. W. Barsoum. ACS Nano (2015). DOI: 10.1021/acsnano.5b03591

Maria Curet-Arana

B. Montejo-Valencia, M.C. Curet-Arana, DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge, Journal of Physical Chemistry C. 119(8) 4148-4157. DOI: 10.1021/jp512269s

Meza, P.; Curet-Arana, M.C. ?DFT Analysis of Coordination Polymer Ligands: Unraveling the Electrostatic Properties and their Effect on CO2 Interaction" Adsorption, 2015, DOI: 10.1007/s10450-015-9692-6.

Santiago, Y.; Curet-Arana, M.C. ?Quantum Mechanical Study of the Reaction of CO2 and Ethylene Oxide Catalyzed by Metal-Salen Complexes: Effect of the Metal Center and the Axial Ligand?, React. Kinet. Mech. Catal., 2015, DOI: 10.1007/s11144-015-0904-6

Hern?ez-Maldonado, A.; Curet-Arana, M.C. ?Rigid and Flexible Nanoporous and Nanostructured Adsorbents for Gas Separation and Storage? book chapter submitted to be included in ?High Performance Nanostructured Materials?, Meador, M., Ed., Springer Verlag, 2015.

Lois Curfman Mcinnes

Adams, Brown, Knepley, Samtaney, Segmental Refinement: A Multigrid Technique for Data Locality, accepted by SISC.

Valerie Daggett

Childers, M. C., Towse, C-L., Daggett, V. "GGXGG vs AAXAA: Investigation of chirality and simple Cbeta steric neighbor effects in pentapeptide models of unfolded proteins" (submitted)

Towse, C-L., S J Rysavy, I M Vulovic and V Daggett, "New Dynamic Rotamer Libraries: Data-Driven Analysis of Side Chain Conformational Propensities" (revision requested and submitted)

Towse, C-L., J Vymetal, J Vondrasek and V Daggett, "Insights into the residual structure in unfolded proteins from the intrinsic phi/psi propensities of the AAXAA host-guest series" (revision requested and submitted)

Kellock, J., Hopping, G., Caughey, B, Daggett, V. "Peptides Comprised of Alternating L- and D- Amino Acids Inhibit Amyloidosis in Three Distinct Amyloid Systems Independent of Sequence" (revision requested and submitted)

Towse, C-L., Hopping, G., Vulovic, I., Daggett, V. "Nature versus design: the conformational propensities of D-amino acids and the importance of side chain chirality", Protein Eng. Des. Sel., 27,447-445 (2014)

Rysavy, S.J., Beck, D. A. C, Daggett, V. "Dynameomics: Data-driven methods and models for utlizing large-scale protein structure repositories for improving fragment-based loop prediction. Protein Sci, 23, 1584-1595 (2014)

Ronald Davidson

E. V. Belova, N. N. Gorelenkov, N. A. Crocker, et al., Coupling of Neutral-beam-driven Compressional Alfven Eigenmodes to Kinetic Alfven Waves in NSTX and Energy Channeling, Phys. Rev. Lett. v. 115, 015001 (2015).

E. V. Belova, N. A. Crocker, N. N. Gorelenkov, et al., Numerical and Experimental Studies of High Frequency Alfven Eigenmodes in NSTX, Proceedings of the 25th Int. Conf.,Saint Petersburg, Russia, 2014, paper IAEA-TH-W(International Atomic Energy Agency, Vienna, 2014).

Bert Debusschere

F. Rizzi, K.Morris, K. Sargsyan, P.Mycek, C.Safta, O.P. Le Maítre, O.M. Knio and B.J. Debusschere - ``Partial Differential Equations Preconditioner Resilient to Soft and Hard Faults'', FTS15 co- located with IEEE Cluster 2015.

F. Rizzi, K.Morris, K.Dahlgren, K. Sargsyan, P.Mycek, C.Safta, O.P. Le Maítre, O.M. Knio and B.J. Debusschere - ``PDE Preconditioner Resilient to Soft and Hard Faults'', poster, The International Conference for High Performance Computing, Networking, Storage and Analysis, SC15.

F. Rizzi, K.Morris, K. Sargsyan, P.Mycek, C.Safta, O.P. Le Maítre, O.M. Knio and B.J. Debusschere - ``Scalability of Partial Differential Equations Preconditioner Resilient to Soft and Hard Faults'', Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA15), co- located with SC15.

James Demmel

CA-SVM: Communication-avoiding support vector machines on clusters International Parallel & Distributed Processing Symposium (IPDPS'15), May 2015 Yang You, James Demmel, Kenneth Czechowski, Le Song, Richard Vuduc [Best Paper Award]

William Detmold

W.~Detmold, C.~Lehner and S.~Meinel, ``$\Lambda_b \to p \ell^- \bar{\nu}_\ell$ and $\Lambda_b \to \Lambda_c \ell^- \bar{\nu}_\ell$ form factors from lattice QCD with relativistic heavy quarks,'' Physical Review D92 (2015) 3, 034503

R.~R.~Horgan, Z.~Liu, S.~Meinel and M.~Wingate, ''Rare $B$ decays using lattice QCD form factors,'' PoS LATTICE {\bf 2014}, 372 (2015) [arXiv:1501.00367 [hep-lat]].

Z.~S.~Brown, W.~Detmold, S.~Meinel and K.~Orginos, ``Charmed bottom baryon spectroscopy from lattice QCD,'' Phys. Rev. D 90, 9, 094507 (2014)

Ram Devanathan

C. A. Yablinsky, R. Devanathan, J. Pakarinen, J. Gan, D. Severin, C. Trautmann, and T. R. Allen. "Characterization of swift heavy ion irradiation damage in ceria." Journal of Materials Research 30(9) (2015) 1473-1484.

Thomas Devereaux

W.-S. Lee, J.J. Lee, E.A. Nowadnick, S. Gerber, W. Tabis, S.W. Huang, V.N. Strocov, E.M. Motoyama, G. Yu, B. Moritz, H.Y. Huang, R.P. Wang, Y.B. Huang, W.B. Wu, C.T. Chen, D.-J. Huang, M. Greven, T. Schmitt, Z.-X. Shen, T.P. Devereaux, "Asymmetry of collective excitations in electron-and hole-doped cuprate superconductors", Nature Physics 10, 883-889 (2014)

Y. F. Kung, C.-C. Chen, B. Moritz, S. Johnston, R. Thomale, and T. P. Devereaux, "Numerical exploration of spontaneous broken symmetries in multi- orbital Hubbard models", Physical Review B 90, 224507 (2014)

X. Deng, C. J. Jia, C.-C. Chien, "Sitewise manipulations and Mott insulator- superfluid transition of interacting photons using superconducting circuit simulators", Physical Review B 91 (5), 054515 (2015)

E. A. Nowadnick, S. Johnston, B. Moritz, and T. P. Devereaux, "Renormalization of spectra by phase competition in the half-filled Hubbard-Holstein model", Physical Review B 91, 165127 (2015)

N. Plonka, C. J. Jia, Y. Wang, B. Moritz, and T. P. Devereaux, "Fidelity study of superconductivity in extended Hubbard models", Physical Review B 92, 024503 (2015)

Y. Wang, K. Wohlfeld, B. Moritz, C. J. Jia, M. van Veenendaal, K. Wu, C.-C. Chen, and T. P. Devereaux, "Origin of strong dispersion in Hubbard insulators", Physical Review B 92, 075119 (2015)

Hepeng Ding

H. Ding, and M. Demkowicz, Hydrogen Reverses the Clustering Tendency of Carbon in Amorphous Silicon Oxycarbides, Scientific Reports 5, 13051 (2015)

H. Hu, H. Ding, and F. Liu, Quantum Hooke's Law to Classify Pulse Laser Induced Ultrafast Melting, Scientific Reports 5, 8212 (2015)

William Dorland

M. Landreman, T. M. Antonsen Jr., and W. Dorland, Universal instability for wavelengths below the ion Larmor scale, Physical Review Letters 114, 095003 (2015).

M. Landreman, G. G. Plunk, and W. Dorland, Generalized universal instability: Transient linear amplification and subcritical turbulence, Journal of Plasma Physics 81, 905810501 (2015).

Wilkie, Abel, Highcock, Dorland. "Validating modeling assumptions of alpha particles in electrostatic turbulence." Journal of Plasma Physics, Vol. 81, Issue 3, pg. 905810306 (2015). http://dx.doi.org/10.1017/S002237781400124X

P. A. Cassak, R. N. Baylor, R. L. Fermo, M. T. Beidler, M. A. Shay, M. Swisdak, J. F. Drake, and H. Karimabadi, Fast magnetic reconnection due to anisotropic electron pressure, Phys. Plasmas, 22, doi: 10.1063/1.4908545, 2015.

M. A. Shay, C. C. Haggerty, T. D. Phan, J. F. Drake, P. A. Cassak, P. Wu, M. Oieroset, M. Swisdak, and K. Malakit, Electron heating during magnetic reconnection: A simulation scaling study, Phys. Plasmas, 21, doi:10.1063/1.4904203, 2014.

J. T. Dahlin, J. F. Drake, and M. Swisdak, The mechanisms of electron heating and acceleration during magnetic reconnection, Phys. Plasmas, 21, doi:10.1063/1.4894484, 2014.

J. F. Drake and M. Swisdak, The onset of ion heating during magnetic reconnection with a strong guide field, Phys. Plasmas, 21, 072903, doi:10.1063/1.4889871, 2014.

J. F. Drake, M. Swisdak, P. A. Cassak, and T. D. Phan, On the 3-D structure and dissipation of reconnection-driven flow bursts, Geophys. Res. Lett., 44, 11, 3710--3716 doi:10.1002/2014GL060249, 2014.

A Kanekar, AA Schekochihin, W Dorland, NF Loureiro, Fluctuation-dissipation relations for a plasma-kinetic Langevin equation, J. Plasma Phys. 81, 3004, 2015.

Richard Dubois

http://adsabs.harvard.edu/abs/2015MNRAS.453..469T

Robert Edwards

Coupled $\pi\pi, K\overline{K}$ scattering in $P$-wave and the $\rho$ resonance from lattice QCD By David J. Wilson, Raul A. Briceno, Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas. arXiv:1507.02599 [hep-ph], to be published in Phys. Rev. D.

Spectroscopy of doubly-charmed baryons from lattice QCD By M. Padmanath, Robert G. Edwards, Nilmani Mathur, Michael Peardon. 10.1103/PhysRevD.91.094502. Phys.Rev. D91 (2015) 9, 094502.

Excited meson radiative transitions from lattice QCD using variationally optimized operators By Christian J. Shultz, Jozef J. Dudek, Robert G. Edwards. 10.1103/PhysRevD.91.114501. Phys.Rev. D91 (2015) 11, 114501.

Resonances in coupled $\pi K, \eta K$ scattering from lattice QCD By David J. Wilson, Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas. 10.1103/PhysRevD.91.054008. Phys.Rev. D91 (2015) 5, 054008.

Resonances in coupled $\pi K -\eta K$ scattering from quantum chromodynamics By Jozef J. Dudek, Robert G. Edwards, Christopher E. Thomas, David J. Wilson. 10.1103/PhysRevLett.113.182001. Phys.Rev.Lett. 113 (2014) 18, 182001.

Charlotte Elster

Coulomb Wave Functions in Momentum Space, V. Eremenko, N.~J. Upadhyay, I.~J. Thompson, Ch. Elster, F.~M. Nunes, G. Arbanas, J.~E. Escher, L. Hlophe (TORUS Collaboration), Comp. Phys. Comm. 187, 195 (2015).

Huazhi Fang

Huazhi Fang, Yi Wang, Shunli Shang and Zi-Kui Liu, “Nature of ferroelectric- paraelectric phase transition and origin of negative thermal expansion in PbTiO3", Physical Review B. 91 (2015), 024104. http://dx.doi.org/10.1103/PhysRevB.91.024104

Zhangfeng Zheng, Huazhi Fang, ZiKui Liu and Yan Wang, “A Fundamental Stability Study for Amorphous LiLaTiO3 Solid Electrolyte”, Journal of The Electrochemical Society, 162 (2015), A244-A248, http://dx.doi.org/10.1149/2.0011503jes

S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, “Insight into structural, elastic, phonon, and thermodynamic properties of a- sulfur and energy-related sulfides: A comprehensive first-principles study”, Journal of Materials Chemistry A 3 (2015) 8002-8014. http://dx.doi.org/10.1039/C4TA07062C

Greta Lindwall1, Xuan L. Liu, Austin Ross, Huazhi Fang, Bi-Cheng Zhou and Zi-Kui Liu, "Thermodynamic Modeling of the Aluminum-Iron-Oxygen System", CALPHAD, accepted (2015).

Jerome Fast

Shrivastava, M., R. Easter, X. Liu, A. Zelenyuk, B. Singh, K. Zhang, P.-L. Ma, D. Chand, S. Ghan, J.-L. Jimenez, Q. Zhang, J. Fast, P. Rasch, and P. Tiitta, 2015: Global transformation and fate of SOA: Implications of low volatility SOA and gas-phase fragmentation reactions, J. Geophys. Res., 120. DOI:10.1002/2014JD022563.

Rodrigo Fernandez

Outflows from accretion discs formed in neutron star mergers: effect of black hole spin Authors: R. Fernandez, D. Kasen, B. Metzger, E. Quataert Journal: Monthly Notices of the Royal Astronomical Society, 446, 750 (2015)

The interplay of disc wind and dynamical ejecta in the aftermath of neutron star-black hole mergers Authors: R. Fernandez, E. Quataert, J. Schwab, D. Kasen, S. Rosswog Journal: Monthly Notices of the Royal Astronomical Society, 449, 390 (2015)

Kilonova light curves from the disc wind outflows of compact object mergers Authors: D. Kasen, R. Fernandez, B. Metzger Journal: Monthly Notices of the Royal Astronomical Society, 450, 1777 (2015)

Three-dimensional simulations of SASI- and convection-dominated core-collapse supernovae Author: R. Fernandez Journal: Monthly Notices of the Royal Astronomical Society, 452, 2071 (2015)

Monte Carlo Neutrino Transport Through Remnant Disks from Neutron Star Mergers Authors: S. Richers, D. Kasen, E. O'Connor, R. Fernandez, C. Ott Journal: The Astrophysical Journal (2015), in press, arXiv:1507.03606

Maria Fernandez-Serra

Fernandez-Serra, the PI is a new user. Hybertsen publications: M. Z. Ertem, N. Kharche, V. S. Batista, M. S. Hybertsen, J. C. Tully, and J. T. Muckerman, "Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton- Coupled Electron-Transfer Step," ACS Catalysis 5, 2317 (2015).

N. Kharche, J. T. Muckerman, and M. S. Hybertsen, "First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces," Phys. Rev. Lett. 113, 176802 (2014).

N. Kharche, M. S. Hybertsen, and J. T. Muckerman, "Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy," Physical Chemistry Chemical Physics 16, 12057 (2014).

Graham Fleming

Influence of weak vibrational-electronic couplings on 2D electronic spectra and inter-site coherence in weakly coupled photosynthetic complexes, D. M. Monahan, L. Whaley-Mayda, A. Ishizaki, and G. R. Fleming, J. Chem. Phys. 143, 065101 (2015)

Measuring correlated electronic and vibrational spectral dynamics usig line shapes in two- dimensional electronic-vibrational spectroscopy, N. H. C. Lewis, H. Dong, T. A. A. Oliver, and G. R. Fleming, J. Chem. Phys. 142, 174202 (2015)

Determining the static electronic and vibration energy correlations via two-dimensional electronic- vibrational spectroscopy, H. Dong, N. H. C. Lewis, T. A. A. Oliver, and G. R. Fleming, J. Chem. Phys. 142, 174201 (2015)

Arthur Freeman

Michael J. DeVries Vermeer, Xiuwen Zhang, Giancarlo Trimarchi, Martin D. Donakowski, Peter J. Chupas, Kenneth R. Poeppelmeier, and Alex Zunger Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three- Dimensional Inorganic Network J. Am. Chem. Soc., 2015, 137 (35), pp 11383-11390

Karl Rickert, Eric A Pozzi, Rabi Khanal, Masatoshi Onoue, Giancarlo Trimarchi, Julia E Medvedeva, Mark C Hersam, Richard P Van Duyne, Kenneth R Poeppelmeier Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8 Inorg. Chem., 2015, 54 (13), 6513-6519

Giancarlo Trimarchi, Xiuwen Zhang, Michael J. DeVries Vermeer, Jacqueline Cantwell, Kenneth R. Poeppelmeier, and Alex Zunger Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe Phys. Rev. B, in press.

Jino Im, Constantinos C Stoumpos, Hosub Jin, Arthur J Freeman, Mercouri G Kanatzidis, Antagonism between Spin-Orbit Coupling and Steric Effects Causes Anomalous Band Gap Evolution in the Perovskite Photovoltaic Materials CH3NH3Sn1-xPbxI3, J. Phys. Chem. Lett., 2015, 6 (17), pp 3503?3509

Lei Fang, Jino Im, Constantinos C Stoumpos, Fengyuan Shi, Vinayak Dravid, Maxime Leroux, Arthur J Freeman, Wai-Kwong Kwok, Duck Young Chung, Mercouri Kanatzidis Two-Dimensional Mineral [Pb2BiS3][AuTe2]: High-Mobility Charge Carriers in Single-Atom-Thick Layers J. Am. Chem. Soc., 2015, 137 (6), pp 2311?2317

Nicholas P Calta, Jino Im, Alexandra P Rodriguez, Lei Fang, Daniel E Bugaris, Thomas C Chasapis, Arthur J Freeman, Mercouri G Kanatzidis Hybridization Gap and Dresselhaus Spin Splitting in EuIr4In2Ge4 Angewandte Chemie Volume 127, Issue 32, pages 9318?9323, August 3, 2015

Daniel E Bugaris, Fei Han, Jino Im, Duck Young Chung, Arthur J Freeman, Mercouri G Kanatzidis, Crystal Growth, Structures, and Properties of the Complex Borides, LaOs2Al2B and La2Os2AlB2, Inorg. Chem., 2015, 54 (16), pp 8049?8057

Fei Han, Jino Im, Duck Young Chung, Arthur J Freeman, Mercouri G Kanatzidis, Daniel E Bugaris, Mihai Sturza, Flux Crystal Growth of the Ternary Polygermanide LaPtGe2, a p-Type Metal European Journal of Inorganic Chemistry, Volume 2015, Issue 12, pages 2164?2172, April 2015

M. Onoue, G. Trimarchi, A. J. Freeman, V. Popescu, and M. R. Matsen, Magnetization of ternary alloys based on Fe0.65Ni0.35 invar with 3d transition metal additions: an ab initio study, J. Appl. Phys. 117 , 043912 (2015).

G. Trimarchi, X. Zhang, A. J. Freeman, and A. Zunger, Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators, Phys. Rev. B 90, 161111(R) (2014); paper highlighted as an Editors'Suggestion.

James Freericks

M. A. Sentef, M. Claassen, A. F. Kemper, B. Moritz, T. Oka, J. K. Freericks, and T. P. Devereaux, Theory of Floquet band formation and local pseudospin textures in pump-probe photoemission of graphene, Nature Commun. 6, 7047 (2015).

Benjamin Fregoso

Benjamin M. Fregoso and Sinisa Coh, Intrinsic surface dipole in topological insulators. arXiv:1412.8509. in press, J. Phys. Condens. Matter (Fast Track Communication) (2015)

Madhab Neupane, Su-Yang Xu, Yukiaki Ishida, Shuang Jia, Benjamin M. Fregoso, Chang Liu, Ilya Belopolski, Guang Bian, Nasser Alidoust, Tomasz Durakiewicz, Victor Galitski, Shik Shin, Robert J. Cava, and M. Zahid Hasan, Gigantic surface life-time of an intrinsic topological insulator. Phys. Rev. Lett. 115, 116801 (2015)(Editor's Suggestion)

Jan P. Dahlhaus, Benjamin M. Fregoso, Joel E. Moore, Magnetization Signatures of Light-Induced Quantum Hall Edge States. Phys. Rev. Lett. 114, 24680 (2015)

Michael Frenklach

S. Pakhira, B. S. Lengeling, O. Olatunji-Ojo, M. Caffarel, M. Frenklach, and W. A. Lester, Jr., “A quantum Monte Carlo study of the reactions of CH with acrolein,” J. Phys. Chem A 119, 4214-4223 (2015).

R. Singh, A. Mebel, and M. Frenklach, "Oxidation of graphene-edge six- and five-member rings by molecular oxygen," J. Phys. Chem. A 119, 7528-7547 (2015).

Ann Fridlind

Vogelmann, A.M., A.M. Fridlind, T. Toto, S. Endo, W. Lin, J. Wang, S. Feng, Y. Zhang, D.D Turner, Y. Liu, Z. Li, S. Xie, A.S. Ackerman, M. Zhang, and M. Khairoutdinov, 2015: RACORO continental boundary layer cloud investigations. Part I: Case study development and ensemble large-scale forcings. J. Geophys. Res. Atmos., 120, no. 12, 5962-5992, doi:10.1002/2014JD022713.

Endo, S., A.M. Fridlind, W. Lin, A.M. Vogelmann, T. Toto, A. Ackerman, G.M. McFarquhar, R.C. Jackson, and Y. Liu, 2015: RACORO continental boundary layer cloud investigations. Part II: Large-eddy simulations of cumulus clouds and evaluation with in-situ and ground-based observations. J. Geophys. Res. Atmos., 120, no. 12, 5993-6014, doi:10.1002/2014JD022525.

Lin, W., Y. Liu, A.M. Vogelmann, A.M. Fridlind, S. Endo, S. Feng, T. Toto, Z. Li, and M. Zhang, 2015: RACORO continental boundary layer cloud investigations. Part III: Separation of parameterization biases in single-column model CAM5 simulations of shallow cumulus. J. Geophys. Res. Atmos., 120, no. 12, 6015-6033, doi:10.1002/2014JD022524.

Mrowiec, A.A., O.M. Pauluis, A.M. Fridlind, and A.S. Ackerman, 2015: Properties of a mesoscale convective system in context of an isentropic analysis. J. Atmos. Sci., 72, no. 5, 1945-1962, doi:10.1175/JAS-D-14-0139.1.

Alex Friedman

Peter A. Seidl, Arun Persaud, William L. Waldron, John J. Barnard, Ronald C. Davidson, Alex Friedman, Erik P. Gilson, Wayne G. Greenway, David P. Grote, Igor D. Kaganovich, Steven M. Lidia, Matthew Stettler, Jeffrey H. Takakuwa, and Thomas Schenkel, �Short intense ion pulses for materials and warm dense matter research,� Nucl. Inst. and Methods in Physics Res. A 800, 98-103 (2015)

Guoyong Fu

H.S. Cai and G.Y. Fu “Influence of resistive internal kink on runaway current profile”, Nucl. Fusion 55, 022001 (2015)

W. Shen, G. Y. Fu, B. Tobias et al. , “Nonlinear hybrid simulation of internal kink with beam ion effects in DIII-D”. Physics of Plasmas 22, 042510 (2015);

D. Liu, G. Y. Fu, N. A. Crocker et al., “Hybrid simulation of toroidal Alfvén eigenmode on the National Spherical Torus Experiment”, Physics of Plasmas 22, 042509 (2015);

Y. Chen, J. Chowdhury, S. E. Parker, and W. Wan, “Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode”, Physics of Plasmas 22, 042111 (2015)

Brent Fultz

M. Bernardi, D. Vigil-Fowler, J. Lischner, J. B. Neaton, and S. G. Louie. Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon. Phys. Rev. Lett. 112, 257402 (2014).

M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie. Ab Initio Study of Hot Electrons in GaAs. Proc. Natl. Ac. Sci. U.S.A (PNAS) 112, 5291-5296 (2015).

M. Bernardi, J. Mustafa, J. B. Neaton, and S. G. Louie. Theory and Computation of Hot Carriers Generated by Surface Plasmon Polaritons in Noble Metals. Nature Commun. 6, 7044 (2015).

Laura Gagliardi

In Soo Kim, Joshua Borycz, Ana E. Platero-Prats, Samat Tussupbayev, Timothy C. Wang, Omar K. Farha, Joseph T. Hupp, Laura Gagliardi, Karena W. Chapman, Christopher J. Cramer, and Alex B. F. Martinson, Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition, Chemistry of Materials. Pragya Verma, Konstantinos D. Vogiatzis, Nora Planas, Joshua Borycz, Dianne J. Xiao, Jeffrey R. Long, Laura Gagliardi, and Donald G. Truhlar, Mechanism of Oxidation of Ethane to Ethanol at Iron (IV)–Oxo Sites in Magnesium-Diluted Fe2(dobdc), Journal of the American Chemical Society. Emmanuel Haldoupis, Joshua Borycz, Huiliang Shi, Konstantinos D. Vogiatzis, Peng Bai, Wendy L. Queen, Laura Gagliardi, and J. Ilja Siepmann, Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M= Mn, Co, Ni, Cu), Journal of Physical Chemistry C.

Giulia Galli

Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting, Tae Woo Kim, Yuan Ping, Giulia Galli, and Kyoung-Shin Choi Nature Comm. 2015 (accepted)

Colloidal Nanoparticles for Intermediate Band Solar Cells, Márton Vörös, Giulia Galli, and Gergely Zimanyi, ACS Nano 9, 6882 (2015).

Surface Dangling Bonds Are a Cause of B-Type Blinking in Si Nanoparticles, Nicholas Brawand, Márton Vörös and Giulia Galli Nanoscale 7, 3737 (2015).

Stefano Gandolfi

J. E. Lynn, J. Carlson, E. Epelbaum, S. Gandolfi, A. Gezerlis, A. Schwenk, "Quantum Monte Carlo calculations of light nuclei using chiral potentials", Phys. Rev. Lett. 113, 192501 (2014).

S. Gandolfi, A. Lovato, J. Carlson, Kevin E. Schmidt, "From the lightest nuclei to the equation of state of asymmetric nuclear matter with realistic nuclear interactions", Phys. Rev. C 90, 061306(R) (2014).

A. W. Steiner, S. Gandolfi, F. J. Fattoyev, W. G. Newton, "Using Neutron Star Observations to Determine Crust Thicknesses, Moments of Inertia, and Tidal Deformabilities", Phys. Rev. C 91, 015804 (2015).

Diego Lonardoni, Alessandro Lovato, Stefano Gandolfi, Francesco Pederiva, "The hyperon puzzle: new hints from Quantum Monte Carlo calculations", Phys. Rev. Lett. 114, 092301 (2015).

A. Lovato, S. Gandolfi, J. Carlson, Steven C. Pieper, R. Schiavilla, "Electromagnetic and neutral-weak response functions of 4He and 12C", Phys. Rev. C 91, 062501(R) (2015).

J. Carlson, S. Gandolfi, F. Pederiva, Steven C. Pieper, R. Schiavilla, K.E. Schmidt, R.B. Wiringa, "Quantum Monte Carlo methods for nuclear physics", Rev. Mod. Phys. 87, 1067 (2015).

Phillip Geissler

Noriega, R., Finley, D. T., Haberstroh, J., Geissler, P. L., Francis, M. B., & Ginsberg, N. S. (2015). Manipulating Excited-State Dynamics of Individual Light-Harvesting Chromophores through Restricted Motions in a Hydrated Nanoscale Protein Cavity. The Journal of Physical Chemistry B, 119(23), 6963-6973.

"Dynamics of ABeta 40 -Fibril Growth from Atomistic MD Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step Submission" August 2015, Journal of the American Chemical Society Manuscript ID: ja-2015-08717c

Alexandros Gezerlis

Local chiral effective field theory interactions and quantum Monte Carlo applications A. Gezerlis, I. Tews, E. Epelbaum, M. Freunek, S. Gandolfi, K. Hebeler, A. Nogga, A. Schwenk Phys. Rev. C 90, 054323 (2014)

Neutron Matter from Low to High Density Stefano Gandolfi, Alexandros Gezerlis, J. Carlson Ann. Rev. Nucl. Part. Sci. 65, 303 (2015)

Steven Ghan

DeFlorio, M. J., I. D. Goodwin, D. R. Cayan, A. J. Miller, S. J. Ghan, D. W. Pierce, L. M. Russell, and B. Singh, 2015: Interannual modulation of subtropical Atlantic boreal summer dust interannual variability by ENSO, Clim. Dyn., DOI 10.1007/s00382-015-2600-7.

Xu, L., D.W. Pierce, L. M. Russell, A. J. Miller, R. C. J. Somerville, C. Twohy, S. J. Ghan, B. Singh, J.-H. Yoon, and P. J. Rasch, 2015: Interannual to decadal climate variability of sea salt aerosols in the coupled model CESM1.0. J. Geophys. Res., 120, doi: 10.1002/2014JD022888.

DeFlorio, M. J., S. J. Ghan, B. Singh, A. J. Miller, D. R. Cayan, and L. M. Russell, 2014: Semi-direct dynamical and radiative impact of North African dust transport on lower tropospheric clouds over the subtropical North Atlantic in CESM 1.0. J. Geophys. Res, 119, 8284–8303, doi:10.1002/2013JD020997.

Wang, Y., M. Wang, R. Zhang, S. J. Ghan, Y. Lin, J. Hu, B. Pan, M. Levy, J. H. Jiang, and M. J. Molina, 2014: Assessing the impacts of anthropogenic aerosols on Pacific storm track using a multi-scale global climate model. Proc. Nat. Acad. Sci., www.pnas.org/cgi/doi/10.1073/pnas.1403364111.

Steven Ghan

Wang, M., V. Larson, S. Ghan, M. Ovchinnikov, D. P. Schanen, H. Xiao, X. Liu, P. Rasch, and Z. Guo, 2015: A Multi-scale Modeling Framework model (superparameteized CAM5) with a higher-order turbulence closure: model description and low cloud simulations. J. Adv. Model. Earth Sys., 7, doi:10.1002/2014MS000375.

Guo, Z., M. Wang, Y. Qian, V. E. Larson, S. Ghan, M. Ovchinnikov, P. Bogenchutz, A. Gettelman, and T. Zhou, 2015: Parametric behaviors of CLUBB in simulations of low clouds in the Community Atmosphere Model (CAM). J. Adv. Model. Earth Sys., 7, DOI: 10.1002/2014MS000375.

Gautam Ghosh

A hierarchical microstructure due to chemical ordering in the bcc lattice:Early stages of formation in a ferritic Fe?Al?Cr?Ni?Ti alloy C.H. Liebscher, V.R. Radmilovic, U. Dahmen, N.Q. Vo, D.C. Dunand, M. Asta and G. Ghosh Acta Materialia, 92, 220-232 (2015) doi: http://dx.doi.org/10.1016/j.actamat.2015.03.043

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli G. Ghosh AIP Advances, 5, 087102-1 to 087102-21 (2015) doi: http://dx.doi.org/10.1063/1.4928208

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure V.I. Razumovskiy and G. Ghosh Computational Materials Science, 110, 169 to 181 (2015) doi: http://dx.doi.org/10.1016/j.commatsci.2015.08.006

A hierarchical microstructure due to chemical ordering in the bcc lattice:Early stages of formation in a ferritic Fe–Al–Cr–Ni–Ti alloy C.H. Liebscher, V.R. Radmilovic, U. Dahmen, N.Q. Vo, D.C. Dunand, M. Asta and G. Ghosh Acta Materialia, 92, 220-232 (2015) doi: http://dx.doi.org/10.1016/j.actamat.2015.03.043

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli G. Ghosh AIP Advances, 5, 087102-1 to 087102-21 (2015) doi: http://dx.doi.org/10.1063/1.4928208

A first-principles study of cementite (Fe3C) and its alloyed counterparts: Structural properties, stability, and electronic structure V.I. Razumovskiy and G. Ghosh Computational Materials Science, 110, 169 to 181 (2015) doi: http://dx.doi.org/10.1016/j.commatsci.2015.08.006

John Gibson

A. F. Lucena, J. M. Carretas, J, Marcalo, M. C. Michelini, Y. Gong, J. K. Gibson, "Gas-Phase Reactions of Molecular Oxygen with Uranyl(V) Anionic Complexes. Synthesis and Characterization of New Superoxides of Uranyl(VI)" Journal of Physical Chemistry A, 2015, 119, 3628-3635 (DOI: 10.1021/acs.jpca.5b01445).

A. F. Lucena, C. Lourenco, M. C. Michelini, P. X. Rutkowski, J. M. Carretas, N. Zorz, L. Berthon, A. Dias, M. C. Oliveira, J. K. Gibson, J. Marcalo, "Synthesis and Hydrolysis of Gas-Phase Lanthanide and Actinide Oxide Nitrate Complexes: A Correspondence to Trivalent Metal Ion Redox Potentials and Ionization Energies," Physical Chemistry Chemical Physics, 2015, 17, 9942- 9950 (DOI: 10.1039/C5CP00515A).

Vassiliki-Alexandra Glezakou

DC Cantu, BP McGrail, VA Glezakou (2014) ? Formation Mechanism of the Secondary Building Unit in a Chromium Terephthalate Metal?Organic Framework?, Chemistry of Materials, 26, 6401-6409. Featured in journal cover Volume 26, Issue 22, Nov 25 2014.

Authors: Herbert T Schaef, John S Loring, Vassiliki-Alexandra Glezakou, Quin RS Miller, Jeffrey Chen, Antoinette T Owen, Mal-Soon Lee, Eugene S Ilton, Andrew R Felmy, B Pete McGrail, Christopher J Thompson Title: Competitive sorption of CO2 and H2O in 2:1 layer phyllosilicates Journal: Geochimica et Cosmochimica Acta 161, 248-257 (2015)

Authors: Mal-Soon Lee, B. Peter McGrail, Roger Rousseau, Vassiliki-Alexandra Glezakou Title: Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations Journal: accepted to Scientific Reports.

James Glimm

J. Glimm and D. H. Sharp and H. Lim and R. Kaufman and W. Hu, 2015, "Euler equation existence, non-uniqueness and mesh converged statistics", Phil. Trans. R. Soc. A, Vol 373, 20140282.

R. Kaufman and H. Lim and J. Glimm, 2015, "Conservative front tracking: the algorithm, the rationale and the API", Bulletin of the Institute of Mathematics, Academia Sinica New Series, In Press.

J. Melvin, H. Lim, V. Rana, B. Cheng, J. Glimm, D. H. Sharp and D. C. Wilson, 2015, "Sensitivity of inertial confinement fusion hot spot properties to the deuterium-tritium fuel adiabat", Physics of Plasmas, 022708.

J. Melvin, H. Lim, V. Rana, B. Cheng, J. Glimm, D. H. Sharp and D. C. Wilson, 2015, "Effects of Preheat on the Thermodynamics of the ICF Hot Spot", Journal of Physical Science and Application, pp. 24-28.

Daniel Gordon

D.F. Gordon et al., "Amplitude flux, probability flux, and gauge invariance in the finite volume scheme for the Schroedinger equation," J. Comp. Phys. 280, 457 (2015)

J.P. Palastro et al., "A nonlinear plasma retroreflector for single pulse Compton backscattering," New J. Phys. 17, 023072 (2015)

J.P. Palastro et al., "Enhanced betatron x-rays from axially modulated plasma wakefields," Phys. Plasmas 22, 063111 (2015)

Niri Govind

1. Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan. Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation 2015, (in review)

Lars Grabow

R. C. Nelson, B. Baek, P. Ruiz, B. Goundie, A. M. Brooks, M. C. Wheeler, B. G. Frederick, L. C. Grabow and R. N. Austin, "Experimental And Theoretical Insights Into The Hydrogen-Efficient Direct Hydrodeoxygenation Mechanism Of Phenol Over Ru/TiO2", ACS Catal. DOI: 10.1021/acscatal.5b01554 (2015)

Liang, Y., Yoo, H. D., Li, Y., Shuai, J., Calderon-Benavides, H., Robles Hernandez, F. C., Grabow, L. C. & Yao, Y. Interlayer-Expanded Molybdenum Disulfide Nanocomposites for Electrochemical Magnesium Storage. Nano Lett. 15, 2194–2202 (2015).

Arce-Ramos, J.-M., Grabow, L. C., Handy, B. E. & Cárdenas-Galindo, M.-G. Nature of Acid Sites in Silica-Supported Zirconium Oxide: A Combined Experimental and Periodic DFT Study. J. Phys. Chem. C 119, 15150–15159 (2015).

Giorgio Gratta

J.B. Albert et al. (EXO-200 Collaboration), Search for Majoron-emitting modes of double-beta decay of Xe-136 with EXO-200, Physical Review D 90, 092004

J. B. Albert et al. (EXO-200 Collaboration), Investigation of radioactivity-induced backgrounds in EXO-200, Physical Review C 92, 015503

J. B. Albert et al. (EXO-200 Collaboration), Measurements of the ion fraction and mobility of alpha and beta decay products in liquid xenon using EXO-200, Physical Review C (accepted 9 Sep 2015)

Jeffrey Greeley

Zhao, Zhi-Jian; Greeley, Jeffrey P. Identification of surface intermediates during ethylidyne formation on Pt(111) by calculation of infrared intensities and deuterium isotope shifts SURFACE SCIENCE 640 112 118 10.1016/j.susc.2015.01.022 Oct 2015

Zeng, Zhenhua; Chan, Maria K. Y.; Zhao, Zhi-Jian; Kubal, Joseph; Fan, Dingxin; Greeley, Jeffrey Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams JOURNAL OF PHYSICAL CHEMISTRY C 119 32 18177-18187 10.1021/acs.jpcc.5b03169 AUG 13 2015 2015

Liu, Bin; Zhou, Mingxia; Chan, Maria K. Y.; Greeley, Jeffrey P. Understanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts-A DFT Study of Glycerol ACS CATALYSIS 5 8 4942 4950 10.1021/acscatal.5b01127 15-Aug 2015 Gu, Xiang-Kui; Liu, Bin; Greeley, Jeffrey First-Principles Study of Structure Sensitivity of Ethylene Glycol Conversion on Platinum ACS CATALYSIS 5 4 2623 2631 10.1021/cs5019088 15-Apr 2015

Detwiler, Michael D.; Gharachorlou, Amir; Mayr, Lukas; Gu, Xiang-Kui; Liu, Bin; Greeley, Jeffrey; Delgass, W. Nicholas; Ribeiro, Fabio H.; Zemlyanov, Dmitry Y. Reaction of Trimethylaluminum with Water on Pt(111) and Pd(111) from 10(-5) to 10(-1) Millibar JOURNAL OF PHYSICAL CHEMISTRY C 119 5 2399 2411 10.1021/jp510032u FEB 5 2015 2015

Yildirim, Handan; Kinaci, Alper; Zhao, Zhi-Jian; Chan, Maria K. Y.; Greeley, Jeffrey P. First- Principles Analysis of Defect-Mediated Li Adsorption on Graphene ACS APPLIED MATERIALS & INTERFACES 6 23 21141 21150 10.1021/am506008w DEC 20 2014 2014

William Green

Suleimanov, Y. V., & Green, W. H. (2015). Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods. Journal of Chemical Theory and Computation, 11 (9), pp 4248�4259. http://doi.org/10.1021/acs.jctc.5b00407

Chris Greene

A. Alijah and V. Kokoouline Vibrational states of the triplet electronic state of H3+. The role of non-adiabatic coupling and geometrical phase. Chem. Phys. (2015) doi:10.1016/j.chemphys.2015.04.020

N. Douguet, S. Fonseca dos Santos, M. Raoult, O. Dulieu, A.E. Orel, and V. Kokoouline Theoretical study of radiative electron attachment to CN, C2H, and C4H molecules J. Chem. Phys. 142, 234309 (2015) http://dx.doi.org/10.1063/1.4922691

N. Douguet, S. Fonseca dos Santos, V. Kokoouline, and A.E. Orel Simplified model to describe the dissociative recombination of linear polyatomic ions of astrophysical interest EPJ Web of Conferences 84, 07003 (2015), http://dx.doi.org/10.1051/epjconf/20158407003

N. Douguet, V. Kokoouline, and A.E. Orel Photodetachment cross sections of the C2nH- (n =1-3) hydrocarbon chain anions Phys. Rev. A 90, 063410 (2014) http://dx.doi.org/10.1103/PhysRevA.90.063410

M.-Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kokoouline, Y. Nakamura, J. Tennyson Cross sections for electron collisions with methane J. Phys. Chem. Ref. Data 44, 023101 (2015); doi: 10.1063/1.4918630

S. Fonseca dos Santos, N. Douguet, V. Kokoouline, and A.E. Orel Scattering matrix approach to the dissociative recombination of N2H+ and HCO+ J. Chem. Phys. 140, 164308 (2014)

Gary Grest

K. Michael Salerno, Dan S. Bolintineanu, J. Matthew D. Lane, and Gary S. Grest, Unique High Strength, Molecularly Thin Nanoparticle Membranes, Physical Review Letters 113, 258301 (2014).

Jagannathan T. Kalathi, Sanat K. Kumar, Michael Rubinstein, and Gary S. Grest, Rouse Mode Analysis of Chain Relaxation in Homopolymer Melts, Macromolecules 47, 6925 (2014).

Jagannathan T. Kalathi, Sanat K. Kumar, Michael Rubinstein, and Gary S. Grest, Rouse Mode Analysis of Chain Relaxation in Polymer Nanocomposites, Soft Matter 11, 4123 (2015).

Jeffrey Grossman

David Cohen-Tanugi and Jeffrey C. Grossman, "Mechanical Strength of Nanoporous Graphene as a Desalination Membrane" Nano Letters

Yun Liu and Jeffrey C. Grossman, "Accelerating the Design of Solar Thermal Fuel Materials through High Throughput Simulations" Nano Letters

Kayahan Saritas, Can Ataca, and Jeffrey C. Grossman, "Predicting Electronic Structure in Tricalcium Silicate Phases with Impurities Using First-Principles" The Journal of Physical Chemistry C

David Cohen-Tanugi and Jeffrey C. Grossman, "Nanoporous graphene as a reverse osmosis membrane: recent insights from theory and simulation" Desalination

Nicola Ferralis, Yun Liu, Kyle D. Bake, Andrew E. Pomerantz, and Jeffrey C. Grossman, "Direct correlation between aromatization of carbon-rich organic matter and its visible electronic absorption edge" Carbon

Maurizia Palummo, Marco Bernardi, and Jeffrey C. Grossman, "Exciton radiative lifetimes in two- dimensional transition metal dichalcogenides" Nano Letters

Jeong Yun Kim and Jeffrey C. Grossman, "High-efficiency thermoelectrics with functionalized graphene" Nano Letters

Gyu Weon Hwang, Donghun Kim, Jose M. Cordero, Mark W. B. Wilson, Chia-Hao M. Chuang and Jeffrey C. Grossman, Moungi G. Bawendi, "Identifying and eliminating emissive sub-bandgap states in thin films of PbS nanocrystals"

Huashan Li, David A. Strubbe, and Jeffrey C. Grossman, "Functionalized Graphene Superlattice as a Single-Sheet Solar Cell" Advanced Functional Materials.

Emanuel Gull

Superconducting Fluctuations in the Normal State of the Two-Dimensional Hubbard Model Xi Chen, J.P.F. LeBlanc, Emanuel Gull PRL in press

Pairing Glue in the Two Dimensional Hubbard Model Emanuel Gull, Andrew J. Millis Journal-ref: Phys. Rev. B 90, 041110(R) (2014)

Quasiparticle Properties of the Superconducting State of the Two Dimensional Hubbard Model Emanuel Gull, Andrew J. Millis Journal-ref: Phys. Rev. B 91, 085116 (2015)

Hua Guo

E. J. Peterson, A. T. DeLaRiva, S. Lin, R. S. Johnson, H. Guo, J. T. Miller, J. H. Kwak, C. H. F. Peden, B. Kiefer, L. F. Allard, F. H. Ribeiro, A. K. Datye, Nat. Comm., 5, 4885 (2014).

J. J. Melko, S. G. Ard, R. Johnson, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Phys. Chem. A (Castleman Festschrift), 118, 8141 (2014).

B. Zhao, Z. Sun and H. Guo, J. Chem. Phys., 141, 154112 (2014).

H. Song, J. Li, and H. Guo, J. Chem. Phys., 141, 164316 (2014).

B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 16, 24704 (2014).

B. Jiang and H. Guo, J. Phys. Chem. C, 118, 26851 (2014).

A. Li and H. Guo, J. Phys. Chem. A, 118, 11168 (2014).

S. G. Ard, A. Li, O. Martinez Jr., N. S. Shuman, A. A. Viggiano, H. Guo, J. Phys. Chem. A, 118, 11485 (2014).

H. Guo and B. Jiang, Acc. Chem. Res., 47, 3679 (2014).

Y. S. Suleimanov, W. J. Kong, H. Guo, W. H. Green, J. Chem. Phys., 141, 244103 (2014).

J. Ma, C. Xie, X. Zhu, D. Yarkony, D. Xie, and H. Guo, J. Phys. Chem. A (Yarkony Festschrift), 118, 11926 (2014).

H. Song and H. Guo, J. Chem. Phys., 141, 244311 (2014).

H. Han, A. Li, H. Guo, J. Chem. Phys., 141, 244312 (2014).

R. Dawes, B. Jiang, and H. Guo, J. Am. Chem. Soc., 137, 50 (2015).

M. Nakajima, Q. Yue, J. Li, H. Guo, and Y. Endo, Chem. Phys. Lett. (Editor�s Choice), 621, 129 (2015).

J. Li, H. Song, and H. Guo, Phys. Chem. Chem. Phys., 17, 4259 (2015).

H. Song and H. Guo, J. Phys. Chem. A, 119, 826 (2015).

S. Lin, J. Huang, X. Gao, X. Ye, and H. Guo, J. Phys. Chem. C, 119, 2680 (2015).

B. Zhao and H. Guo, J. Phys. Chem. Lett., 6, 676 (2015).

W. Xie, L. Liu, Z. Sun, H. Guo, R. Dawes, J. Chem. Phys., 142, 064308 (2015).

A. R. Whitehill, B. Jiang, H. Guo, and S. Ono, Atmos. Chem. Phys., 15, 1843 (2015).

J. Li, J. C. Corchado, and J. Espinosa-Garcia, H. Guo, J. Chem. Phys., 142, 084314 (2015).

A. Li and H. Guo, Chem. Phys. Lett., 624, 102 (2015).

C. Xie, X. Zhu, J. Ma, D. R. Yarkony, D. Xie, and H. Guo, J. Chem. Phys., 142, 091101 (2015).

L. Zhou, D. Xie, and H. Guo, J. Chem. Phys., 142, 124317 (2015).

H. Han, H. Song, J. Li, and H. Guo, J. Phys. Chem. A, 119, 3400 (2015).

O. Martinez Jr., J. Sanchez, S. G. Ard, A. Li, J. J. Melko, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Chem. Phys., 142, 154305 (2015).

B. Jiang and H. Guo, Phys. Rev. Lett., 114, 166101 (2015).

H. Song and H. Guo, J. Chem. Phys., 142, 174309 (2015).

Z. Sun, D. Yu, W. Xie, J. Hou, R. Dawes, and H. Guo, J. Chem. Phys., 142, 174312 (2015).

J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and H. Guo, J. Phys. Chem. A, 119, 4667 (2015) (invited feature article, Editor�s Choice, and cover).

J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys., 142, 204302 (2015).

Y.-H. Huang, J. Li, H. Guo, and Y.-P. Lee, J. Chem. Phys., 142, 214301 (2015).

H. Song and H. Guo, J. Phys. Chem. A, 191, 6188 (2015).

B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 142, 241101 (2015).

L. Zou, J. Li, H. Wang, J. Ma, and H. Guo, J. Phys. Chem. A (Harding-Michael-Wagner Festschrift), 119, 7316 (2015).

V. G. Ushakov, J. Troe, R. S. Johnson, H. Guo, S. G. Ard, J. J. Melko, N. S. Shuman, and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19700 (2015).

S. G. Ard, R. S. Johnson, J. J. Melko, O. Martinez Jr, N. S. Shuman, J. Troe, V. Ushakov, H. Guo, and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19709 (2015).

M. Majumder, S. E. Hegger, R. Dawes, S. Manzhos, X.-G. Wang, T. Carrington Jr., J. Li, and H. Guo, Mol. Phys. (Handy Memorial Issue) 113, 1823 (2015).

L. Guo, H. Han, J. Ma, and H. Guo, J. Phys. Chem. A., (Editors� Choice) 119, 8488 (2015).

William Gustafson

Martini, M. N., W. I. Gustafson, T. A. O?Brien, and P.-L. Ma, 2015: Evaluation of tropical channel refinement using MPAS-A aquaplanet simulations. J. Adv. Model. Earth Sys., doi:10.1002/2015MS000470, in press.

Xiao, H., W. I. Gustafson, S. Hagos, C.-M. Wu, and H. Wan, 2015: Resolution-dependent behavior of subgrid-scale vertical transport in the Zhang-McFarlane convection parameterization. J. Adv. Model. Earth Sys., 7, 537-550, doi:10.1002/2014MS000356.

Francois Gygi

M. Schlipf and F. Gygi, "Optimization Algorithm for the Generation of ONCV Pseudopotentials", Comput. Phys. Comm. 36, 196 (2015).

A. P. Gaiduk, F. Gygi, G. Galli, "Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals, J. Phys. Chem. Lett. 6, 2902 (2015).

W. Dawson and F. Gygi, "Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems", J. Chem. Theory Comput. (submitted) (2015).

Salman Habib

Lukic, Zarija; Stark, Casey W.; Nugent, Peter; White, Martin; Meiksin, Avery A.; Almgren, Ann: The Lyman Alpha; forest in optically thin hydrodynamical simulations, Monthly Notices of the Royal Astronomical Society, Volume 446, Issue 4, p.3697, 2015

C. Chang, et al., Wide-Field Lensing Mass Maps from Dark Energy Survey Science Verification Data, Physical Review Letters, Volume 115, Issue 5, id.051301

V. Vikram, et al., Wide-field lensing mass maps from Dark Energy Survey science verification data: Methodology and detailed analysis, Physical Review D, Volume 92, Issue 2, id.022006

R. Mandelbaum, et al., GREAT3 results - I. Systematic errors in shear estimation and the impact of real galaxy morphology, Monthly Notices of the Royal Astronomical Society, Volume 450, Issue 3, p.2963-3007

P. Melchior, et al., Mass and galaxy distributions of four massive galaxy clusters from Dark Energy Survey Science Verification data, Monthly Notices of the Royal Astronomical Society, Volume 449, Issue 3, p.2219-2238

J. Kwan, K. Heitmann, S. Habib, N. Padmanabhan, E. Lawrence, H. Finkel, N. Frontiere, A. Pope, Cosmic Emulation: Fast Predictions for the Galaxy Power Spectrum, The Astrophysical Journal, Volume 810, Issue 1, article id. 35, 14 pp. (2015)

R. Madduri, A. Rodriguez, T. Uram, K. Heitmann, T. Malik, S. Sehrish, R. Chard, S. Cholia, M. Paterno, J. Kowalkowski, S. Habib, PDACS: A Portal for Data Analysis Services for Cosmological Simulations, Comput. Sci. Eng. 17, 18 (2015) (Invited Article)

Z. Lukic, C.W. Stark, P. Nugent, M. White, A.A. Meiksin, A. Almgren, The Lyman α forest in optically thin hydrodynamical simulations, Monthly Notices of the Royal Astronomical Society, Volume 446, Issue 4, p.3697-3724

Samson Hagos

Hagos, S. M., Feng, Z., Burleyson, C. D., Zhao, C., Martini, M. N, Berg L. K., 2015 : Moist process biases in simulations of the Madden-Julian Oscillation episodes observed during the AMIE/DYNAMO field campaign. Submitted to Journal of Climate.

Ahmed F., and C. Schumacher Z. Feng and S. Hagos A retrieval of tropical latent heating using 3D structure of precipitation features. Submitted to JAMC.

Xiao, H, W. Gustafson , S. Hagos, C. Wu and H Wan. 2015 : Resolution-dependent behavior of subgrid-scale vertical transport in the Zhang-McFarlane convection parameterization. J. Adv. Model. Earth Syst., 7(2) :537-550. doi :10.1002/2014MS000356.

Feng, Z., S. Hagos, C. Burleyson, A. Rowe, M. Martini, 2015 : Mechanisms of Convective Cloud Organization by Cold Pools over TropicalWarm Ocean during the AMIE/DYNAMO Experiment. J. Adv. Model. Earth Syst., DOI : 10.1002/2014MS000384.

Hagos, S., Z. Feng, K-S. S. Lim, C. N. Long., D. Wu, and G. Thompson 2014 : Evaluation of high resolution simulations of cloud populations in Madden-Julian Oscillation using data collected during AMIE/DYNAMO field campaign. Journal of Geophysical Research : Atmospheres 119(21) :12,052-12,068. DOI :10.1002/2014JD022143.

Hagos S., Z. Feng, K. Landu, C. N. Long 2014 : Advection, Moistening, and Shallow to-Deep Convection Transitions during the Initiation and Propagation of Madden-JulianOscillation, J. Adv. Model. Earth Syst., doi :10.1002/2014MS000335.

Thomas Hamill

Galarneau, T. J., Jr., and T. M. Hamill, 2015: Diagnosis of track forecast errors for Tropical Cyclone Rita (2005) using GEFS reforecasts. Wea. Forecasting, accepted/minor.

Scheuerer, M., and T. M. Hamill, 2015: Statistical post-processing of ensemble precipitation forecasts by fitting censored, shifted Gamma distributions. Mon. Wea. Rev.,

C. Hamill, T. M., M. Scheuerer, and G. T. Bates, 2015: Analog probabilistic precipitation forecasts using GEFS Reforecasts and Climatology-Calibrated Precipitation Analyses. Mon. Wea. Rev., 143, 3300-3309.

McGovern, A., others, and T. M. Hamill, 2014: Solar energy prediction: an international contest to initiate interdisciplinary research on compelling meteorological topics. Bull. Amer. Meteor. Soc., in press.

Baxter, M. A., G. M. Lackmann, K. M. Mahoney, T. E. Workoff, and T. M. Hamill, 2014: Verification of precipitation reforecasts over the Southeast United States. Wea. Forecasting, 29, 1199-1207.

Moore, B. J., E. M. Sukovich, R. Cifelli, and T. M. Hamill, 2014: Climatology and environmental characteristics of extreme precipitation events in the southeastern United States. Mon. Wea. Rev., in press.

Glenn Hammond

Johnson T., R. Versteeg, J. Thomle, G. Hammond, X. Chen and J. Zachara (2015) Four-dimensional electrical conductivity monitoring of stage-driven river instruction: Accounting for water table effects using a transient mesh boundary and conditional inversion constraints, Water Resources Research, 51, doi:10.1002/2014WR016129.

Maciej Haranczyk

C.M. Simon, R. Mercado, S. Schnell, B. Smit, M. Haranczyk -What are the best materials to separate a xenon/krypton mixture?- Chemistry of Materials 27 (2015) 4459-4475

B. Medasani, M. Haranczyk, A. Canning, M. Asta � Vacancy Formation Energies in Metals: A Comparison of MetaGGA with LDA and GGA Exchange-Correlation Functionals � Computational Material Science 101 (2015) 96-107.

A. Buonaugurio, J. Graham, A. Buytendyk, K.H. Bowen, M.R. Ryder, Z.G. Keolopile, M. Haranczyk, M. Gutowski- Remarkable Electrophilicity of the Oxalic Acid Monomer: An anion photoelectron spectropscopy and theoretical study- J. Chem. Phys. 140, 221103 (2014).

Z.G. Keolopile, M.R. Ryder, M. Gutowski- Intermolecular Interactions between Molecules in Various Conformational States: the Dimer of Oxalic Acid- J. Phys. Chem. A (Ken Jordan Festschrift), 118, 7385 (2014).

Z.G. Keolopile, M. Gutowski, A. Buonaugurio, E. Collins, X. Zhang, J. Erb, T. Lectka, K.H. Bowen, M. Allan- On the Importance of Time Scale and Local Environment in Electron-Driven Proton Transfer. The Anion of Acetoacetic Acid, J. Am. Chem. Soc., in press

Bruce Harmon

Satvik Shah, Rana Biswas, Fundamental atomic mechanisms underlying intrinsic degradation in organic solar cell materials, J Physical Chemistry C, 119 (35), 20265–20271 (August, 2015). http://10.1021/acs.jpcc.5b05234. (IF = 4.77)

Emily S. Hellerich, Robert Heise, Eeshita Manna, Rana Biswas, Ruth Shinar, and Joseph Shinar, Deep blue/ultraviolet microcavity OLEDs based on solution-processed PVK:CBP. Organic Electronics 24, 246-253 (2015). doi:10.1016/j.orgele.2015.05.041 (IF= 3.83 (5-yr 3.97))

Yuqing Chen, Moneim Elshobaki, Ryan Gebhardt, Stephen Bergeson, Joong-Mok Park, Andrew C. Hillier, Kai-Ming Ho, Rana Biswas, and Sumit Chaudhary, Reducing optical losses in organic solar cells using microlens arrays: theoretical-experimental investigation of microlens dimensions, Physical Chemistry Chemical Physics (PSSC), 17, 3723 – 3730 (2015). DOI: 10.1039/C4CP05221H

E. Manna, F. Fungara, R. Biswas, J. Shinar, and R. Shinar, “Tunable Near UV Microcavity OLED Arrays: Characterization and Analytical Applications”, Advanced Functional Materials 25, 1226-1232 (2015). DOI: http://dx.doi.org/10.1002/adfm.201403313 . (I.F.= 10.4 - high impact)

Xukai Xin, Bo. Li, J. Jung, Y. Yoon, Rana Biswas, Zhiqun Lin, Ab initio Simulation of Charge Transfer at the Quantum Dot/TiO2 Interface in quantum dot sensitized solar cells” Particle & Particle Systems Characterization, 32, Issue 1, 80–90, (January 2015) Wiley VCH. 10.1002/ppsc.201400111

A. Peer, R. Biswas, Nano-photonic organic solar cell architecture for advanced light management utilizing dual photonic crystals, SPIE Paper Number 9567-11, (2015).

"Growth Morphology and Properties of Metals on Graphene", Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, Prog. Surf. Sci. 90, 397-443 (2015).

"Structural evolution of the Pb/ Si(111) interface with metal overlayer thickness", J. Souto-Casares, T. L. Chan, J. R. Chelikowsky, K. M. Ho, C. Z. Wang, S. B. Zhang, Phys. Rev. B 92, 094103 (2015).

"The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces", T. L. Chan, J. Souto-Casares, J. R. Chelikowsky, K. M. Ho, C. Z. Wang, S. B. Zhang, Solid State Commun. 217, 43-46 (2015).

"Charge oscillation and interaction between potassium adatoms on graphene by first-principles calculations", X. J. Liu, C. Z. Wang, H. Q. Lin, K. Chang, J. Chen, and K. M. Ho, Phys. Rev. B 91, 035415 (2015).

"Determining whether metals nucleate homogeneously on graphite: A case study with copper", D. Appy, H. P. Lei, Y. Han, C. Z. Wang, M. C. Tringides, D. H. Shao, E. J. Kwolek, J. W. Evans, P. A. Thiel, Phys. Rev. B 90, 195406 (2014).

"Structures and magnetic properties of Fe clusters on graphene", X. J. Liu, C. Z. Wang, H. Q. Lin, M. Hupalo, P. A. Thiel, K. M. Ho, M. C. Tringides, Phys. Rev. B 90, 155444 (2014).

"Transition Metals on the (0001) Surface of Graphite: Fundamental Aspects of Adsorption, Diffusion, and Morphology" D. Appy, H. P. Lei, C. Z. Wang, M. C. Tringides, D. J. Liu, J. W. Evans and P. A. Thiel Progress in Surface Science, 89, 219-238 (2014).

Teresa Head-Gordon

S. Sasmal and T. Head-Gordon (2015). The effect of paramagnetic label on the intrinsically disordered peptide ensemble of amyloid-beta42;. Submitted. Talks and abstracts 1. Determining the Structural Ensemble of Intrinsically Disordered Disease Peptides combining Theory and Experiment: Applications to Alzheimer’s Disease Biology. Lorentz Center Workshop on Amyloid Aggregation: Single Molecule Approaches to a Many Molecule Problem, Leiden University, Netherlands April 13 - 17, 2015

Determining the Structural Ensemble of Intrinsically Disordered Disease Peptides combining Theory and Experiment: Applications to Alzheimer’s Disease Biology. ACS PHYS. Denver, Colorado, March 22, 2015.

A. Albaugh, O. N. Demerdash, and T. Head-Gordon (2015). An efficient and stable hybrid extended lagrangian/self-consistent field scheme for solving classical mutual induction. J. Chem. Phys. accepted

M. Laury, L.-P. Wang, V. S. Pande, T. Head-Gordon, J. Ponder (2015). Revised parameters for the AMOEBA polarizable atomic multipole water model. J. Phys. Chem. B (Branka Ladanyi Festschrift) 119 (29), 9423-9437. Abstracts and Talks 1. Electrostatic Embedding Schemes of the Many-Body Expansion for Classical Polarizable Models. ACS PHYS. Boston, Massachusetts, August 20-24, 2015. 2. Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces. Telluride Workshop. THG, J. Ponder, J. Essex, co-organizers, June 14-20, 2015.

Advanced Potential Energy Surfaces for Solvation. German Bunsen-Society for Physical Chemistry, Bunsentagung 2015, Ruhr-Universit�t Bochum, Germany, May 14-16, 2015

Advanced Potential Energy Surfaces for Water Simulations. ACS COMP. Denver, Colorado, March 25, 2015.

Advanced Potential Energy Surfaces for Condensed Phase Simulation. Frontiers in Materials Science Lecture Series. Pacific Northwest National Laboratories. Jan. 26, 2015.

New Polarizable Models for Water. Workshop on Fundamental Problems in the Physics and Chemistry of Water. Houston, Texas Jan. 16, 2015.

A. Bhowmick, S. Sharma, and T. Head-Gordon (2015). The role of side chain entropy and mutual information for improving the de novo design of Kemp Eliminases KE07 and KE70.

L. E. Felberg, D. H. Brookes, J. E. Rice, T. Head-Gordon, and W. Swope (2015). Role of hydrophilicity and length of diblock arms for determining star polymer physical properties. J. Phys. Chem. B (William Jorgensen Festschrift) 119 (3), 944-957

Abstract Computational Studies Of Diblock Star Polymers And Polyelectrolyte Membranes. ACS COMP. Boston, Massachusetts, August 20-24, 2015.

Electrostatic Embedding Schemes of the Many-Body Expansion for Classical Polarizable Models. ACS PHYS. Boston, Massachusetts, August 20-24, 2015.

Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces. Telluride Workshop. THG, J. Ponder, J. Essex, co-organizers, June 14-20, 2015.

Advanced Potential Energy Surfaces for Solvation. German Bunsen-Society for Physical Chemistry, Bunsentagung 2015, Ruhr-Universit��������� Bochum, Germany, May 14-16, 2015

Advanced Potential Energy Surfaces for Water Simulations. ACS COMP. Denver, Colorado, March 25, 2015.

Advanced Potential Energy Surfaces for Condensed Phase Simulation. Frontiers in Materials Science Lecture Series. Pacific Northwest National Laboratories. Jan. 26, 2015.

PB-SAM, a novel solution to the Poisson-Boltzmann equation for applications in polymer membrane design. ACS COMP. Boston, Massachusetts, August 20-24, 2015.

Eric Held

E. D. Held, S. E. Kruger, J.-Y. Ji, E. A. Belli and B. C. Lyons, ``Verification of continuum drift kinetic equation solvers in NIMROD", {\em Phys. Plasmas}, {\bf 22}, 032511 (2015).

T. G. Jenkins and E. D. Held, ``Coupling extended magnetohydrodynamic fluid codes with radiofrequency ray tracing codes for fusion modeling", {\em J. Comp. Phys}, {\bf 297}, 427 (2015).

Graeme Henkelman

W.-Y. Yu, L. Zhang, G. M. Mullen, G. Henkelman and C. B. Mullins, “Effect of annealing in oxygen on alloy structures of Pd-Au bimetallic model catalysts,” Phys. Chem. Chem. Phys. 17 20588-20596 (2015).

L. Luo, L. Zhang, G. Henkelman, and R. M. Crooks, “Unusual activity trend for CO oxidation on PdxAu140-x@Pt core@shell nanoparticle electrocatalysts”, J. Phys. Chem. Lett. 6, 2562-2568 (2015).

W.-Y. Yu, L. Zhang, G. Mullen, G. Henkelman, and C. B. Mullins, “Oxygen activation and reaction on Pd-Au bimetallic surfaces,” J. Phys. Chem. C 119 11754-11762 (2015).

R. M. Anderson, D. F. Yancey, L. Zhang, S. T. Chill, G. Henkelman, and R. M. Crooks, “A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity,” Acc. Chem. Res. 48 1351-1357 (2015).

S. T. Chill, R. M. Anderson, D. F. Yancey, A. I. Frenkel, R. M. Crooks, and G. Henkelman, “Probing the limits of conventional extended x-ray absorption fine structure analysis using thiolated Au nanoparticles,” ACS Nano 9 4036-4042 (2015).

L. Zhang, R. M. Anderson, R. M. Crooks, and G. Henkelman, “Correlating Structure and Function of Metal Nanoparticles for Catalysis,” Surf. Sci. 640 65-72 (2015).

Z. Duan and G. Henkelman, “CO oxidation at the Au/TiO2 boundary: The role of the Au/Ti5c site,” ACS Catal. 5, 1589-1595 (2015).

G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, “Control of selectivity in allylic alcohol oxidation on gold surfaces: The role of oxygen adatoms and hydroxyl species,” Phys. Chem. Chem. Phys. 17, 4730-4738 (2015).

L. Zhang and G. Henkelman, “Computational design of alloy-core@shell metal nanoparticle catalysts,” ACS Catal. 5, 655-660 (2015).

S. García, L. Zhang, G. W. Piburn, G. Henkelman, and S. M. Humphrey, “Microwave Synthesis of Classically Immiscible Rhodium-Silver and Rhodium-Gold Alloy Nanoparticles: Highly Active Hydrogenation Catalysts,” ACS Nano 8, 11512-11521 (2014).

Z. Duan and G. Henkelman, “CO oxidation on the Pd(111) surface,” ACS Catal. 4, 3435-3443 (2014).

G. M. Mullen, L. Zhang, E. J. Evans Jr., T. Yan, G. Henkelman, and C. B. Mullins, “Oxygen and hydroxyl species induce multiple reaction pathways for the partial oxidation of allyl alcohol over Au(111),” J. Am. Chem. Soc. 136, 6489-6498 (2014).

N. Sai, K. Leung, J. Zador, and G. Henkelman, “First principles study of photo-oxidation degradation mechanisms in P3HT for organic solar cells,” Phys. Chem. Chem. Phys. 16, 8092-8099 (2014).

Andreas Heyden

Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propanoic Acid: Identification of Active Sites, S. Behtash, J. Lu, C. T. Williams, J. R. Monnier, A. Heyden, J. Phys. Chem. C 119(4), 1928-1942 (2015).

Unraveling the mechanism of propanoic acid hydrodeoxygenation on palladium using deuterium kinetic isotope effects, Y.K. Lugo-Jose, S. Behtash, M. Nicholson, J.R. Monnier, A. Heyden, C.T. Williams, J. Mol. Catal. A-Chem. 406, 85-93 (2015).

Theoretical Investigation of the Decarboxylation and Decarbonylation Mechanism of Propanoic Acid over a Ru(0001) Model Surface, J. Lu, M. Faheem, S. Behtash, A. Heyden, J. Catal. 324, 14-24 (2015).

Theoretical Investigation of the Reaction Mechanism of the Hydrodeoxygenation of Guaiacol over a Ru(0001) Model Surface, J. Lu, A. Heyden, J. Catal. 321, 39-50 (2015).

Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst, J. Lu, S. Behtash, O. Mamun, A. Heyden, ACS Catalysis 5, 2423-2435 (2015).

Understanding Oxidation Reactions on Pt-Re Bimetallic Surfaces: Methanol Oxidation on Pt(111) and Pt-Re Alloys, A. S. Duke, R. P. Galhenage, S. A. Tenney, S. C. Ammal, A. Heyden, D. Starr, P. Sutter, D. A. Chen, J. Phys. Chem. C. accepted (2015).

Ian Hinchliffe

G. Aad et al. [ATLAS Collaboration], “Search for production of WW/WZ resonances decaying to a lepton, neutrino and jets inpp collisions at √s = 8 TeV with the ATLAS detector,” Eur. Phys. J. C 75, no. 5, 209 (2015)

G. Aad et al. [ATLAS Collaboration], “Search for pair and single production of new heavy quarks that decay to a Z boson and a third-generation quark inpp collisions at √s = 8 TeV with the ATLAS detector,” JHEP 1411, 104 (2014)

G. Aad et al. [ATLAS Collaboration], “Search for heavy lepton resonances decaying to a Z boson and a lepton in pp collisions at √s = 8 TeV with the ATLAS detector,” arXiv:1506.01291 [hep-ex] (submitted to JHEP)

G. Aad et al. [ATLAS Collaboration], “Evidence for the Higgs-boson Yukawa coupling to tau leptons with the ATLAS detector,” JHEP 1504, 117 (2015)

[ATLAS Collaboration], “Light-quark and gluon jet discrimination in pp collisions at √s = 7 TeV with the ATLAS detector,” Eur. Phys. J. C 74, no. 8, 3023 (2014)

G. Aad et al. [ATLAS Collaboration], “Light-quark and gluon jet discrimination in pp collisions at √s = 7 TeV with the ATLAS detector,” Eur. Phys. J. C 74, no. 8, 3023 (2014)

G. Aad et al. [ATLAS Collaboration], “Measurement of the production of a W boson in association with a charm quark inpp collisions at √s = 7 TeV with the ATLAS detector,” JHEP 1405,068 (2014)

G. Aad et al. [ATLAS Collaboration], “Measurement of differential production cross-sections for a Z boson in association with b-jets in 7 TeV proton-proton collisions with the ATLAS detector,” JHEP 1410, 141 (2014)

G. Aad et al. [ATLAS Collaboration], “A measurement of the ratio of the production cross sections for W and Z bosons in association with jets with the ATLAS detector,” Eur. Phys. J. C 74, no. 12, 3168 (2014)

G. Aad et al. [ATLAS Collaboration], “Evidence for Electroweak Production of W±W±jj in pp Collisions at √s = 8 TeV with the ATLAS Detector,” Phys. Rev. Lett. 113, no. 14, 141803 (2014)

G. Aad et al. [ATLAS Collaboration], “Search for squarks and gluinos in events with isolated leptons, jets and missing transverse momentum at √s = 8 TeV with the ATLAS detector,” JHEP 1504, 116 (2015)

Brian Hingerty

Mu H, Geacintov NE, Zhang Y, Broyde S. Recognition of Damaged DNA for Nucleotide Excision Repair: A Correlated Motion Mechanism with a Mismatched cis-syn Thymine Dimer Lesion. Biochemistry. 2015 Aug 18. [Epub ahead of print] PubMed PMID: 26270861.

Cai Y, Kropachev K, Terzidis MA, Masi A, Chatgilialoglu C, Shafirovich V, Geacintov NE, Broyde S. Differences in the Access of Lesions to the Nucleotide Excision Repair Machinery in Nucleosomes. Biochemistry. 2015 Jul 14;54(27):4181-5. doi: 10.1021/acs.biochem.5b00564. Epub 2015 Jun 30. PubMed PMID: 26091016.

Lior-Hoffmann L, Ding S, Geacintov NE, Zhang Y, Broyde S. Structural and dynamic characterization of polymerase κ's minor groove lesion processing reveals how adduct topology impacts fidelity. Biochemistry. 2014 Sep 9;53(35):5683-91. doi: 10.1021/bi5007964. Epub 2014 Aug 22. PubMed PMID: 25148552; PubMed Central PMCID: PMC4159208.

Lee YC, Cai Y, Mu H, Broyde S, Amin S, Chen X, Min JH, Geacintov NE. The relationships between XPC binding to conformationally diverse DNA adducts and their excision by the human NER system: is there a correlation? DNA Repair (Amst). 2014 Jul;19:55-63. doi: 10.1016/j.dnarep.2014.03.026. Epub 2014 Apr 29. PubMed PMID: 24784728; PubMed Central PMCID: PMC4070384.

Rodríguez FA, Liu Z, Lin CH, Ding S, Cai Y, Kolbanovskiy A, Kolbanovskiy M, Amin S, Broyde S, Geacintov NE. Nuclear magnetic resonance studies of an N2-guanine adduct derived from the tumorigen dibenzo[a,l]pyrene in DNA: impact of adduct stereochemistry, size, and local DNA sequence on solution conformations. Biochemistry. 2014 Mar 25;53(11):1827-41. doi: 10.1021/bi4017044. Epub 2014 Mar 11. PubMed PMID: 24617538; PubMed Central PMCID: PMC3985812.

Kropachev K, Ding S, Terzidis MA, Masi A, Liu Z, Cai Y, Kolbanovskiy M, Chatgilialoglu C, Broyde S, Geacintov NE, Shafirovich V. Structural basis for the recognition of diastereomeric 5',8-cyclo-2'-deoxypurine lesions by the human nucleotide excision repair system. Nucleic Acids Res. 2014 Apr;42(8):5020-32. doi: 10.1093/nar/gku162. Epub 2014 Mar 10. PubMed PMID: 24615810; PubMed Central PMCID: PMC4041128.

Kai-Ming Ho

"Understanding the role of silicon oxide shell in oxide-assisted SiNWs growth", S. Q. Wu, C. Z. Wang, Z. Z. Zhu, K. M. Ho, Mater Chem. Phys. 148, 1145-1148 (2014).

"The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces", T. L. Chan, J. Souto-Casares, J. R. Chelikowsky, K. M. Ho, C. Z. Wang, S. B. Zhang, Solid State Commun. 217, 43-46 (2015).

"Structures and stability of metal-doped GenM (n=9, 10) clusters", W. Qin, W. C. Lu, L. H. Xia, L. Z. Zhao, Q. J. Zang, C. Z. Wang, K. M. Ho, AIP Adv. 5, 067159 (2015).

"Three-center tight-binding potential model for C and Si", W. C. Lu, C. Z. Wang, L. Z. Zhao, W. Qin, and K. M. Ho, Phys. Rev. B 92, 035206 (2015).

"Theoretical Study on the Structures and Optical Absorption of Si172 Quantum Dots", Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang, C. Z. Wang, and K. M. Ho, Nanoscale, 7, 14444(2015).

"Growth Morphology and Properties of Metals on Graphene", Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, Prog. Surf. Sci. 90, 397-443 (2015).

"Broadband optical absorption by tunable Mie resonance in silicon nanocone arrays", Z.Y. Wang, R. J. Zhang, S. Y. Wang, M. Lu, X. Chen, Y. X. Zheng, L. Y. Chen, Z. Ye, C. Z. Wang and K. M. Ho, Scientific Reports, 5, 7810 (2015).

Stefan Hoeche

Higgs boson production in association with a jet at NNLO using jettiness subtraction By Radja Boughezal, Christfried Focke, Walter Giele, Xiaohui Liu, Frank Petriello. arXiv:1505.03893 [hep-ph]. 10.1016/j.physletb.2015.06.055. Phys.Lett. B748 (2015) 5-8.

Higgs boson production in association with a jet at next-to-next-to-leading order By Radja Boughezal, Fabrizio Caola, Kirill Melnikov, Frank Petriello, Markus Schulze. arXiv:1504.07922 [hep-ph]. 10.1103/PhysRevLett.115.082003. Phys.Rev.Lett. 115 (2015) 8, 082003.

W-boson production in association with a jet at next-to-next-to-leading order in perturbative QCD By Radja Boughezal, Christfried Focke, Xiaohui Liu, Frank Petriello. arXiv:1504.02131 [hep-ph]. 10.1103/PhysRevLett.115.062002. Phys.Rev.Lett. 115 (2015) 6, 062002.

Daniel Hogan

J. Renner et al. (NEXT Collaboration). Ionization and scintillation of nuclear recoils in gaseous xenon. Nucl. Instrum. Meth. A 793, 62 (2015).

Sampyo Hong

S. Hong and T. S. Rahman, “Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations”, Phys. Chem. Chem. Phys. (2015). DOI: 10.1039/c5cp00299k.

T. B. Rawal, S. Hong, A. Pulkkinen, M. Alatalo, and T. S. Rahman, “Adsorption, diffusion and vibration of oxygen on Ag(110)”, Phys. Rev. B. 92, 035444 (2015)

Tianzhen Hong

Sang Hoon Lee, Tianzhen Hong, Mary Ann Piette, Geof Sawaya, Yixing Chen. Accelerating the energy retrofit of commercial buildings using a database of energy efficiency Performance. Energy. Accepted. 2015.

Tianzhen Hong, Mary Ann Piette, Yixing Chen, Sang Hoon Lee, Sarah Taylor-Lange, Kaiyu Sun, Rongpeng Zhang. Commercial Building Energy Saver: An energy retrofit analysis toolkit. Applied Energy. Accepted. 2015.

Frances Houle

K. P. Lucht, J. L. Mendoza-Cortes, �Bernessite: A layered manganese oxide to capture sunlight for water-splitting catalysis�, J. Phys. Chem. (in press).

H.H. Pham, G.T. Barkema, L.W. Wang, �DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS�, Phys. Chem. Chem. Phys. (in press) (DOI: 10.1039/C5CP04623H) �

H. H. Pham, L.W. Wang, �Electronic structures and current conductivities by B, C, N and F defects in amorphous titanium dioxide�, Phys. Chem. Chem. Phys. 17, 11908-11913 (2015).

H. H. Pham, L.W. Wang, �Oxygen vacancy and hole conduction in amorphous TiO2�, Phys. Chem. Chem. Phys., 17, 541-550 (2015).

S.K. Suram, J.A. Haber, J. Jin, J. M. Gregoire, �Generating Information-Rich High-Throughput Experimental Materials Genomes using Functional Clustering via Multitree Genetic Programming and Information Theory� ACS Combinatorial Science 17 (4), 224-233 (2015).

L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P.F. Newhouse, N. Becerra-Stasiewicz, S.M. Chatman, J.A. Haber, J.B. Neaton, J.M. Gregoire, Adv. Energy Mater. In press (2015).

Y. Ping, W. Goddard, G. Galli, �Energetics and solvation effects at the photoanode-catalyst interface�, J. Amer. Chem. Soc. 137, 5264, (2015).

Y. Ping, G. Galli, W. Goddard, �Electronic structure of IrO2: the role of the metal d orbitals�, J. Phys. Chem. C, 119, 11570, (2015).

Y. Ping, R. Sundararaman, W. Goddard �Solvation effect on band edge positions of photocatalysts from first principles�, (submitted, 2015).

. Ma, L.W. Wang, "The role of the isolated 6s states in BiVO4: electronic and atomic structures", Appl. Phys. Lett. 105, 172102, (2014)

J. Ma, L.W. Wang, "Nanoscale charge localization induced by random orientations of organic molecules in CH3NH3PbI3 hybrid perovskite material" Nano Lett., 15, 248 (2015).

L. Chen, J. Yang, S. Klaus, L. Lee, R. Woods-Robinson, J. Ma, Y. Lum, J. Cooper, F. Toma, L.W. Wang, I. Sharp, A. Bell, J. Ager, "P-type transparent conducting oxide n-type semiconductor heterojunctions for efficient and stable solar water oxidation" J. Amer. Chem. Soc. 137, 9595 (2015).

Huang, Y., Nielsen, R. J., Goddard, W. A. & Soriaga, M. P. �The Reaction Mechanism with Free Energy Barriers for Electrochemical Dihydrogen Evolution on MoS2� J. of Amer. Chem. Soc. (in press) DOI: 10.1021/jacs.5b03329 (2015).

Javier, A. et al. �Overlayer Au-on-W Near-Surface Alloy for the Selective Electrochemical Reduction of CO2 to Methanol: Empirical (DEMS) Corroboration of a Computational (DFT) Prediction�. Electrocatalysis, (in press) DOI: 10.1007/s12678-015-0276-8 (2015).

Lam, Y. C., Nielsen, R. J., Gray, H. B. & Goddard, W. A. �A Mn Bipyrimidine Catalyst Predicted To Reduce CO2 at Lower Overpotential�. ACS Catalysis 5(4) 2521-2528, (2015).

Sundararaman, R. & Goddard, W. A. �The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model�, The Journal of Chemical Physics 142, 064107 (2015).

D. Friebel, et.al, �Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting�, J. Amer. Chem. Soc. 137, 1305 (2015).

R. Sundararaman, P. Narang, A. Jermyn, W.A. Goddard III and H.A. Atwater, �Theoretical predictions for hot-carrier generation from surface plasmon decay�, Nat. Comm. 5, 5788 (2014)

A. Brown, R. Sundararaman, P. Narang, W.A. Goddard III and H.A. Atwater, �Ab initio description of non-radiative plasmon decays including phonon-assisted hot carrier generation�, (under review at ACS Nano)

Y. Ping, R. Sundararaman and W.A. Goddard III, �Solvation effects on the band edge positions of photocatalysts from first principles�, (under review at PCCP)

Eric Hsiao

Hsiao et al. 2015, Strong near-infrared carbon in the Type Ia supernova iPTF13ebh, Astronomy & Astrophysics, Volume 578, id.A9, 18 pp.

Amanullah et al. 2015, Diversity in extinction laws of Type Ia supernovae measured between 0.2 and 2 um, Monthly Notices of the Royal Astronomical Society, Volume 453, Issue 3, p.3300-3328

Walker et al. 2015, First Results from the La Silla-QUEST Supernova Survey and the Carnegie Supernova Project, The Astrophysical Journal Supplement Series, Volume 219, Issue 1, article id. 13, 15 pp.

Kuncarayakti et al. 2015, Nebular phase observations of the Type-Ib supernova iPTF13bvn favour a binary progenitor, Astronomy & Astrophysics, Volume 579, id.A95, 9 pp.

Valenti et al. 2015, Supernova 2013by: a Type IIL supernova with a IIP-like light-curve drop, Monthly Notices of the Royal Astronomical Society, Volume 448, Issue 3, p.2608-2616

Fox et al. 2015, On the nature of Type IIn/Ia-CSM supernovae: optical and near-infrared spectra of SN 2012ca and SN 2013dn, Monthly Notices of the Royal Astronomical Society, Volume 447, Issue 1, p.772-785

Milisavljevic et al. 2015, The Broad-lined Type Ic SN 2012ap and the Nature of Relativistic Supernovae Lacking a Gamma-Ray Burst Detection, The Astrophysical Journal, Volume 799, Issue 1, article id. 51, 14 pp.

Marion et al. 2015, Early Observations and Analysis of the Type Ia SN 2014J in M82, The Astrophysical Journal, Volume 798, Issue 1, article id. 39, 12 pp.

Stritzinger et al. 2015, Comprehensive observations of the bright and energetic Type Iax SN 2012Z: Interpretation as a Chandrasekhar mass white dwarf explosion, Astronomy & Astrophysics, Volume 573, id.A2, 24 pp.

Folatelli et al. 2014, Supernova 2010as: The Lowest-velocity Member of a Family of Flat- velocity Type IIb Supernovae, The Astrophysical Journal, Volume 792, Issue 1, article id. 7, 24 pp.

Gonzalez-Gaitan et al. 2014, Defining Photometric Peculiar Type Ia Supernovae, The Astrophysical Journal, Volume 795, Issue 2, article id. 142, 23 pp.

Kevin Huang

X. Lei, Y. Jee and K. Huang, �Amorphous Na2Si2O5 as a Fast Na+-ion Conductor: An Ab-initio Molecular Dynamics Simulation�, Journal of Materials Chemistry A, DOI: 10.1039/C5TA04474J

Mark Hybertsen

N. Kharche, J. T. Muckerman, and M. S. Hybertsen, "First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces," Phys. Rev. Lett. 113, 176802 (2014).

M. Z. Ertem, N. Kharche, V. S. Batista, M. S. Hybertsen, J. C. Tully, and J. T. Muckerman, "Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step," ACS Catalysis 5, 2317 (2015).

Hakim Iddir

Laila Jaber-Ansari , Kanan P. Puntambekar , Soo Kim , Muratahan Aykol , Langli Luo,Jinsong Wu , Benjamin D. Myers , Hakim Iddir , John T. Russell , Spencer J. Saldaña ,Rajan Kumar , Michael M. Thackeray , Larry A. Curtiss , Vinayak P. Dravid ,Chris Wolverton , and Mark C. Hersam*, “Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene” Adv, Energy Mater. (2015), 1500646

Jason R. Croy, Hakim Iddir, Kevin Gallagher, Christopher S. Johnson, Roy Benedek, and Mahalingam Balasubramanian, “Instabilities of layered-layered lithium-ion-battery materials: oxygen vacancy formation and Mn migration” Physical Chemistry Chemical Physics, (2015), 17, 24382 – 24391

Hakim Iddir, Baris Key, Fulya Dogan, John T. Russell, Brandon R. Long, Javier Bareño, Jason R. Croy, and Roy Benedek, “Pristine-state structure of lithium-ion-battery cathode material Li1.2Mn0.4Co0.4O2 derived from NMR bond pathway analysis” J. Mater. Chem. A. 3, 11471-11477 (2015) DOI: 10.1039/c5ta01510c

Juan Idrobo

Ryo Ishikawa, Rohan Mishra, Andrew R. Lupini, Scott D. Findlay, Takashi Taniguchi, Sokrates T. Pantelides, and Stephen J. Pennycook, "Direct Observation of Dopant Atom Diffusion in a Bulk Semiconductor Crystal Enhanced by a Large Size Mismatch", Phys. Rev. Lett. 113, 155501 (2014).

Junhao Lin, Sokrates T. Pantelides, and Wu Zhou, "Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer", ACS Nano 9, 5189 (2014).

Yeliang Wang, Linfei Li, Wei Yao, Shiru Song, J. T. Sun, Jinbo Pan, Xiao Ren, Chen Li, Eiji Okunishi, Yu-Qi Wang, Eryin Wang, Yan Shao, Y. Y. Zhang, Hai-tao Yang, Eike F. Schwier, Hideaki Iwasawa, Kenya Shimada, Masaki Taniguchi, Zhaohua Cheng, Shuyun Zhou, Shixuan Du, Stephen J. Pennycook, Sokrates T. Pantelides, and Hong-Jun Gao, "Monolayer PtSe2, a New Semiconducting Transition-Metal-Dichalcogenide, Epitaxially Grown by Direct Selenization of Pt", Nano Letters 15, 4013 (2015).

Matthias Ihme

Hao Wu, Yee Chee See, Qing Wang, and Matthias Ihme, "A Pareto-efficient combustion framework with submodel assignment for predicting complex flame configurations" Combustion and Flame, 2015, in press.

Benedetta Franzelli, Aymeric Vie, and Matthias Ihme, "Characterizing spray flame-vortex interaction: a spray spectral diagram for extinction." Combustion and Flame, 2015, in press.

Aymeric Vie, Benedetta Franzelli, Yang Gao, Tianfeng Lu, Hai Wang, and Matthias Ihme, "Analysis of segregation and bifurcation in turbulent spray flames: A 3D counterflow configuration." Proceedings of the Combustion Institute, 35, 1675�1683, 2015.

Benedetta Franzelli, Aymeric Vie, and Matthias Ihme, "Characterizing the regimes of spray flame-vortex interactions: a spray spectral diagram for extinction and re-ignition." ILASS-Europe 2014, 26th Annual Conference on Liquid Atomization and Spray Systems, 8-10 Sept. 2014, Bremen, Germany.

Wai Lee Chan, Hemanth Kolla, Jacqueline H. Chen, Matthias Ihme, "Assessment of model assumptions and budget terms of the unsteady flamelet equations for a turbulent reacting jet-in-cross-flow." Combustion and Flame, 161, 2601�2613, 2014.

Brent A. Rankin, Matthias Ihme, Jay P. Gore, "Quantitative model-based imaging of mid-infrared radiation from a turbulent nonpremixed jet flame and plume." Combustion and Flame 162, 1275�1283, 2015.

Ivaylo Ivanov

Brosey, C.A., Soss, S.E., Brooks, S., Yan, C., Ivanov, I., Dorai, K., & Chazin, W.J. Functional dynamics in RPA DNA binding and protein recruitment domains Structure (2015) 23, 1028-1038, doi:10.1016/j.str.2015.04.008

Tsutakawa, S.E., Yan, C., Xu, X., Weinacht, C., Frudental, B., Zhuang, Z., Washington, M.T., Tainer, J.A. & Ivanov, I.* Structurally distinct ubiquitin- and SUMO-modified PCNA: Implications for their distinct roles in the DNA Damage response Structure (2015) 23, 724-733, doi:10.1016/j.str.2015.02.008

Xu, X., Yan, C., Wohlhueter, R., & Ivanov I* Integrative Modeling of Macromolecular Assemblies from Low to Near-Atomic Resolution Computational and Structural Biotechnology Journal doi:10.1016/j.csbj.2015.08.005 (in press)

Valerie Izzo

VA Izzo, PB Parks, NW Eidietis, D Shiraki, EM Hollmann, N Commaux, RS Granetz, DA Humphreys, CJ Lasnier, RA Moyer, C Paz-Soldan, R Raman, EJ Strait, "The role of MHD in 3D aspects of massive gas injection", Nuclear Fusion 55 (7), 073032 (2015)

Robert Jacobsen

"Radiogenic and Muon-Induced Backgrounds in the LUX Dark Matter Detector," Astropart. Phys. 62 (2015) 33-46, arXiv:1403.1299

"First results from the LUX dark matter experiment at SURF," Phys. Rev. Lett. 112, 091303. arXiv:1310.8214

"Technical Results from the Surface Run of the LUX Dark Matter Experiment," arXiv:1210.4569

"An Ultra-Low Background PMT for Liquid Xenon Detectors," arXiv:1205.2272

"Radio-assay of Titanium samples for the LUX Experiment," arXiv:1112.1376

LUX-ZEPLIN (LZ) Conceptual Design Report (also arXiv:1509.02910 [physics.ins-det]) 2015 Expected background in the LZ experiment, (LRT 2015, AIP Conf. Proc. 1672, 060003 (2015))

Anubhav Jain

Flowable Perylene Bisimide-Polysulfide Gel Networks as Reconfigurable Nanostructured Redox Mediators in Lithium-Sulfur Batteries Frischmann P.D., Gerber L.C.H., Doris S.E., Tsai E.Y., Fan F.Y., Qu X., Jain A., Persson K.A., Chiang YM.,Helms B.A. / Chemistry of Materials (2015)

Materials Design Rules for Multi-Valent Ion Mobility in Intercalation Structures Rong Z., Malik R., Canepa P., Gopalakrishnan S.G., Liu M., Jain A., Persson K.A., Ceder G. / Chemistry of Materials (2015)

Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first principles high-throughput screening Zhu H., Hautier G., Aydemir U., Gibbs Z.M., Li G., Bajaj S., Pohls J.-H., Broberg D., Chen W., Jain A., Asta M., Snyder J., Persson K., Ceder G. / J. Materials Chemistry C (2015)

FireWorks: a Dynamic Workflow System Designed for High-Throughput Applications Jain A., Ong S.P., Chen W., Medasani B., Qu X., Kocher M., Brafman M., Petretto G., Rignanese G.- M., Hautier G., Gunter D., Persson K.A. / Concurrency and Computation: Practice and Experience (2015)

Charting the Complete Elastic Properties of Inorganic Crystalline Compounds de Jong M., Chei W., Angsten T., Jain A., Notestine R., Gamst A., Sluiter M., Ande C., van der Zwaag S., Curtarolo S., Toher C., Plata J.J., Ceder G., Persson K., Asta M. / Nature Scientific Data (2015)

The Electrolyte Genome Project: A Big Data Approach in Battery Materials Discovery Qu X., Jain A., Rajput N.N., Cheng L., Zhang Y., Ong S.P., Brafman M., Maginn E., Curtiss L.A., Persson K.A. / Computational Materials Science (2015)

First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst Yu J., Yan Q., Chen W., Jain A., Neaton J., Persson K.A. / Chemical Communications (2015)

Relating Voltage and Thermal Safety in Li-ion Battery Cathodes: a High-Throughput Computational Study Jain A., Hautier G., Ong S., Dacek S., Ceder G. / Physical Chemistry Chemical Physics (2015)

[[cover article]] Accelerating Electrolyte Discovery for Energy Storage by High Throughput Screening Cheng L., Assary R.S., Qu X., Jain A., Ong S.P., Rajput N.N., Persson K.A., Curtiss L.A. / Journal of Physical Chemistry Letters (2015)

The Materials API: A simple, flexible and efficient application programming interface (API) for materials data based on REpresentational State Transfer (REST) Principles. Ong S., Cholia S., Jain A., Brafman M., Gunter D., Ceder G., Persson K.A. / Comp. Mat. Sci (2015)

Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations Liu M., Rong Z., Malik R., Canepa P., Jain A., Persson K.A., Ceder G. / Energy & Environmental Science (2014)

[[cover article]] New Light Harvesting Materials Using Accurate and Efficient Bandgap Calculations Castelli I.E., Huser F., Pandey M., Li H., Thygesen K.S., Seger B., Jain A., Persson K.A., Ceder G., Jacobsen K.W. / Advanced Energy Materials (2014)

Atul Jain

Ahlström A, MR Raupach, G Schurgers, B Smith, A Arneth, M Jung, M Reichstein, JG Canadell, P Friedlingstein, AK Jain, E Kato, B Poulter, SS Benjamin, D Stocker, N Viovy, YP Wang,16 A Wiltshire, S Zaehle, N Zeng (2015) The dominant role of semi-arid ecosystems in the trend and variability of the land CO2 sink, Science, 348, 895-899.

El-Masri B, S Shu, AK Jain (2015): Implementation of a dynamic rooting depth and phenology into a land surface model: Evaluation of carbon, water, and energy fluxes in high latitude ecosystems, Agricultural and Forest Meteorology, 211, 85-99.

Le Quéré C, R Moriarty, RM Andrew, GP Peters, P Ciais, P Friedlingstein, SD Jones, S Sitch, P Tans, A Arneth, TA Boden, L Bopp, Y Bozec, JG Canadell, F Chevallier, CE Cosca, I Harris, M Hoppema, RA Houghton, JI House, A K. Jain, T Johannessen, E Kato, RF Keeling, V Kitidis, K Klein Goldewijk, C Koven, CS Landa, P Landschützer, A Lenton, ID Lima, G Marland, JT Mathis, N Metzl, Y Nojiri, A Olsen, T Ono, W Peters, B Pfeil, B Poulter, MR Raupach, P Regnier, C Rödenbeck, S Saito, JE Salisbury, U Schuster, J Schwinger, R Séférian, J Segschneider, T Steinhoff, BD Stocker, AJ Sutton, T Takahashi, B Tilbrook, GR van der Werf, N Viovy, Y-P Wang, R Wanninkhof, A Wiltshire, and N Zeng (2015), Global carbon budget 2014, Earth Syst. Sci. Data, 7, 47-85, 2015.

Medlyn BE, S Zaehle, MG De Kauwe1, AP Walker, MC Dietze, PJ Hanson, T Hickler, AK Jain, Y Luo, W Parton, IC Prentice1, PE Thornton, S Wang, Y Ping Wang, E Weng, CM Iversen, HR McCarthy, JM Warren, R Oren and RJ Norby (2015) Using ecosystem experiments to improve vegetation models, Nature Climate Change, 5, 528-534.

Meiyappan P, AK Jain, J House (2015), Increased influence of nitrogen limitation on CO2 emissions from future land use and land-use change, Global Change Biology, 30, doi:10.1002/2015GB005086.

Niyogi D, X Liu, J Andresen, Y Song, AK Jain, O Kellner, ES Takle and OC Doering (2015) Crop models capture the impacts of climate variability on corn yield, Geophysical Research Letters, doi: 10.1002/2015GL063841.

Smith, P, JI. House, M Bustamante, J Sobocká, R Harper, G Pan, P West, J Clark, T Adhya, C Rumpe, K Paustian, P Kuikman, MF Cotrufo, JA Elliott, R McDowell, RI Griffiths, S Asakawa, A Bondeau, AK Jain, J Meersmans and TAM Pugh (2015), Global Change Pressures on Soils from Land Use and Management, Global Change Biology, doi:10.1111/gcb.13068.

Tian H, C Lu, J Yang, K Banger, DN Huntinzger, CR Schwalm, AM Michalak, R Cook, P Ciais, D Hayes, M Huang, A Ito, AK Jain, H Lei, J Mao, S Pan, WM Post, S Peng, B Poulter, W Ren, D Ricciuto, K Schaefer, X Shi, B Tao, W Wang, Y Wei, Q Yang, B Zhang, N Zeng (2015) Global Patterns and controls of soil organic carbon dynamics as simulated by multiple terrestrial biosphere models: current status and future directions, Global Biogeochemical Cycles, 29, doi:10.1002/2014GB005021.

Barman R, AK Jain (2015), Comparison of effects of cold-region soil/snow processes and the uncertainties from model forcing data on permafrost physical characteristics, Journal of Advances in Modeling Earth Systems (Revised).

Barman R, S Shu and AK Jain (2015), Dominant role of soil physical states over nitrogen cycle on permafrost soil carbon, Proceedings of National Academy of Sciences (Submitted).

Stephen Jardin

Jardin, S. C., Ferraro, N., Krebs, I. "Self-organized Stationary States of Tokamaks", Phys. Rev. Lett (to appear 2015)

Lyons, B. C. Jardin, S. C. Ramos, J. J. "Steady-state benchmarks of DK4D: A time-dependent, axisymmetric drift-kinetic equations solver", Phys. Plasmas 22 056103 (2015)

Strauss, H. R. "Toroidal current asymmetry in tokamak disruptions", Phys. Plasmas 21 102509 (2014)

Breslau, J, Bhattachargee, A. "Wall-touching kink mode calculations with the M3D code", Phys. Plasmas 22 062506 (2015)

Sugiyama, L.E. "Mode coupling and aspect ratio effects on low and high-n plasma instabilities", Nuclear Fusion 55 073006 (2015)

Delgado-Aparicio, L, Sugiyama, L., Shiraiwa, S., et al, "Non-resonant destabilization of the (1/1) internal kink mode by suprathermal electron pressure", Phys. Plasmas 22 050701 (2015)

Paz-Soldan,C., ..., Ferraro, N., et al, "Observation of a Multimode Plasma Response and its Relationship to Density Pump-out and Edge-Localized Mode Suppression, Phys. Rev. Lett. 114 105001 (2015)

Julius Jellinek

TRANSITION FROM ATOMS TO CLUSTERS TO CONDENSED MATTER J. Jellinek Adv. Chem. Phys. 157, 25-41 (2015)

H2 SATURATION ON PALLADIUM CLUSTERS A. W. Pelzer, J. Jellinek, and K. A. Jackson J. Phys. Chem. A119, 3594-3603 (2015)

REACTIVE SCATTERING CALCULATIONS FOR 87Rb + 87RbHe ->Rb2(3"SIGMA";u+, v) + He FROM ULTRALOW TO INTERMEDIATE ENERGIES R. Rodriguez-Cantano, T. Gonzales-Lezana, R. Prosmiti, G. Delgado-Barrio, P. Villarreal, and J. Jellinek J. Chem. Phys. 142, 164304(1-8) (2015)

MORPHOLOGY TAILORING OF Pt NANOCATALYSTS FOR THE OXYGEN REDUCTION REACTION: THE PARADIGM OF Pt13 W. Zhang, A. Sumer, J. Jellinek and D. Cheng ChemNanoMat (in press)

Frank Jenko

Gyrokinetic Studies of Trapped Electron Mode Turbulence in the Helically Symmetric eXperiment Stellarator B. Faber et al., Phys. Plasmas 22, 072305 (2015)

Overview of Gyrokinetic Studies of Finite-Beta Microturbulence P. W. Terry, D. Carmody, H. Doerk, W. Guttenfelder, D. R. Hatch, C. C. Hegna, A. Ishizawa, F. Jenko, W. M. Nevins, I. Predebon, M. J. Pueschel, J. S. Sarff, and G. G. Whelan, Nuclear Fusion 55, 104011 (2015)

Gyrokinetic Study of ASDEX Upgrade Inter-ELM Pedestal Profile Evolution D. R. Hatch, D. Told, F. Jenko, H. Doerk, M. G. Dunne, E. Wolfrum, E. Viezzer, the ASDEX Upgrade Team, and M. J. Pueschel, Nuclear Fusion 55, 063028 (2015)

Enhanced Magnetic Reconnection in the Presence of Pressure Gradients M. J. Pueschel, P. W. Terry, D. Told, and F. Jenko, Physics of Plasmas 22, 062105 (2015)

Overview of Recent Pedestal Studies at ASDEX Upgrade E. Wolfrum, E. Viezzer, A. Burckhart, M. G. Dunne, P. A. Schneider, M. Willensdorfer, E. Fable, R. Fischer, D. Hatch, F. Jenko, B. Kurzan, P. Manz, S. K. Rathgeber, and the ASDEX Upgrade Team, Nuclear Fusion 55, 053017 (2015)

Core Turbulence Behavior Moving from Ion-Temperature-Gradient Regime Towards Trapped- Electron- Mode Regime in the ASDEX Upgrade Tokamak and Comparison with Gyrokinetic Simulation T. Happel, A. Banon Navarro, G. D. Conway, C. Angioni, M. Bernert, M. Dunne, E. Fable, B. Geiger, T. Gorler, F. Jenko, R. M. McDermott, F. Ryter, U. Stroth, and the ASDEX Upgrade Team, Physics of Plasmas 22, 032503 (2015)

Chueng Ryong Ji

C.-R.Ji, Z.Li and A.T.Suzuki, ``Electromagnetic gauge field interpolation between the instant form and the front form of the Hamiltonian dynamics", Phys. Rev. D91, No.6, 065020 (2015)

H.-M.Choi and C.-R.Ji, ``Consistency of the light-front quark model with chiral symmetry in the pseudoscalar meson analysis", Phys. Rev.D91, No.1, 014018 (2015)

Y.Salamu, C.-R.Ji, W.Melnitchouk and P.Wang, ``dbar-ubar asymmetry in the proton in chiral effective theory", Phys. Rev. Lett. 114, 122001 (2015)

De-en Jiang

Tian, Z. Q.; Dai, S.; Jiang, D. E.* Expanded Porphyrins as Two-Dimensional Porous Membranes for CO2 Separation, ACS Applied Materials & Interfaces, 13073-13079 (2015).

Tian, Z. Q.; Dai, S.; Jiang, D. E.* Stability and Core-level Signature of Nitrogen Dopants in Carbonaceous Materials, Chem. Mater., 27, 5775-5781 (2015).

Fu, J.; Custelcean, R.; Wu, J.; Jiang, D. E.* Nitrogen-Doped Porous Aromatic Frameworks for Enhanced CO2 Adsorption, J. Colloid and Interface Sci., 438, 191-195, 2015.

Ouyang, R.; Xie, Y.; Jiang, D. E.* Global minimization of gold clusters by combining neural network potentials and the basin-hopping method, Nanoscale, 7, 14817-14821 (2015).

Tang, Q.; Jiang, D. E.* Stabilization and Band-Gap Tuning of 1T-MoS2 Monolayer by Covalent Functionalization, Chemistry of Materials, 27, 3743-3748 (2015).

(ACS Editors' Choice, open access to all; top 10 most downloaded papers in May 2015 and June 2015)

Ouyang, R.; Jiang, D. E.* Ligand-Conformation Energy Landscape of Thiolate-Protected Gold Nanoclusters, J. Phys. Chem. C, Article ASAP. (http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b06994) Tang, Q.; Ouyang, R.; Tian, Z.; Jiang, D. E.* Ligand effect on isomer stability of Au24(SR)20 clusters, Nanoscale, 7, 2225-2229 (2015).

Tang, Q.; Jiang, D. E.* nsights into the PhCC/Au Interface, J. Phys. Chem. C, 119, 10804-10810 (2015).

Padmos, J. D.; Personick, M.; Tang, Q.; Duchesne, P.; Jiang, D. E.; Mirkin, C.; Zhang, P. The Surface Structure of Silver-coated Gold Nanocrystals and Its Influence on Shape Control, Nature Comm., 6, 7664 (2015).

Yanfei Jiang

Yan-Fei Jiang, Matteo Cantiello, Lars Bildsten, Eliot Quataert & Omer Blaes Local Radiation Hydrodynamic Simulations of Massive Star Envelopes at the Iron Opacity Peak, The Astrophysical Journal accepted, arXiv:1509.05417

Yiguang Ju

Kinetic studies of methyl acetate pyrolysis and oxidation in a flow reactor and a low-pressure flat flame using molecular-beam mass spectrometry X Yang, D Felsmann, N Kurimoto, J Kr?ger, T Wada, T Tan, EA Carter, ... Proceedings of the Combustion Institute 35 (1), 491-498

Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals T Tan, X Yang, CM Krauter, Y Ju, EA Carter The Journal of Physical Chemistry A in press

Ab Initio Reaction Kinetics of CH3O(=O) and CH2OC(=O)H Radicals T Tan, X Yang, Y Ju, EA Carter The Journal of Physical Chemistry B accepted

Ananth Kalyanaraman

Daily, J. Kalyanaraman, A., Krishnamoorthy, S., and Vishnu, A. (2015), A work stealing based approach for enabling scalable optimal sequence homology detection. Journal of Distributed and Parallel Computing (JPDC), Vol. 79- 80, pp. 132-142, May 2015. doi: 10.1016/j.jpdc.2014.08.009.

Lu, Hao, Mahantesh Halappanavar, and Ananth Kalyanaraman. (2015), Parallel heuristics for scalable community detection. Parallel Computing, 47:19-37, August 2015, doi:10.1016/j.parco.2015.03.003. (Most downloaded article in Parallel Computing since August 2015).

Lu, H., Halappanavar, M., Chavarria-Miranda, D., Gebremedhin, A., & Kalyanaraman, A. (2015, May). Balanced Coloring for Parallel Computing Applications. In Parallel and Distributed Processing Symposium (IPDPS), 2015 IEEE International (pp. 7-16). IEEE.

Chavarria, D., Halappanavar, M., and Kalyanaraman, A. (2014), A. Scaling graph community detection on the Tilera Many-core architecture. Proc. IEEE International Conference on High Performance Computing (HiPC), December 17- 20, 2014,Goa, India.

Yosuke Kanai

K. Reeves, A. Schleife, A. A. Correa, Y. Kanai, Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First Principles Dynamics Simulation Study, Nano Lett., accepted (2015).

Z. Watson, S. Keinan, Y. Kanai,Electronic and Optical Properties of Polypyridylruthenium Derivatized Polystyrenes:Multi-level Computational Analysis of Metallo-Polymeric Chromophore Assemblies, Phys. Chem. Chem. Phys., 17, 1776 (2015).

D. Lee, J. L. Dubois, Y. Kanai, Importance of Excitonic Effect in Charge Separation at Quantum- Dot/Organic Interface: First-Principles Many-Body Calculations, Nano Lett., 14, 6884 (2014).

Yosuke Kanai, Giancarlo Cicero, Scaling and Spatial Analysis of Dielectric Response in Cadmium Selenide Nanowires, Phys. Rev. B, 90, 16517 (2014)

Y. Yao and Y. Kanai, Reptation Quantum Monte Carlo Calculation of Charge Transfer: The Na-Cl Dimer, Chem. Phys. Lett., 618, 236 (2015).

Y. Yao, Y. Kanai, M. Berkowitz, Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions, J. Phys. Chem. Lett., 5, 2711 (2014).

Abdelkader Kara

On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study J. Jia, A. Kara, L. Pasquali, A. Bendounan, F. Sirotti and V. A. Esaulov J. Chem. Phys. 143, 104702 (2015)

Silicene, a promising new 2D material H. Oughaddoua, H. Enriquez, M. R. Tchalala, H. Yildirim, A. J. Mayne, A. Bendounan, G. Dujardin, M. Ait Ali, A. Kara, Progress in Surface Science, V. 90, (2015), Pages 46–83

Insight into the Effect of Long Range Interactions for the Adsorption of Benzene on Transition Metal (110) Surfaces J. Matos, H. Yildirim, and A. Kara J. Phys. Chem. C, 2015, 119 (4), pp 1886–1897

Atomic and electronic structures of the (root(13)×root(13))R13.9° of silicene sheet on Ag(1 1 1) M. Rachid Tchalalaa, H. Enriquez, H. Yildirim, A. Kara, A. J. Mayne, G. Dujardina, M. Ait Ali, H. Oughaddou, App. Surf. Sci. V. 303, 1 June 2014, Pages 61–66

Martin Karplus

K. Nam, J. Pu, and M. Karplus, "Trapping the ATP binding state leads to a detailed understanding of the F1-ATPase mechanism", Proc. Natl. Acad. Sci. USA 111, 17851-17856 (2014).

M. Karplus and R. Lavery, "Significance of Molecular Dynamics Simulations for Life Sciences", Isr. J. Chem. 54, 1042-1051 (2014).

Y. Zhou and J. Pu, "Reaction Path Force Matching: A New Strategy of Fitting Specic Reaction Parameters for Semiempirical Methods in Combined QM/MM Simulations", J. Chem. Theory Comput. 10, 30383054 (2014).

P. Ojeda-May, L. Yaozong, V. Ovchinnikov, and K. Nam, "Role of Protein Dynamics in Allosteric Control of the Catalytic Phosphoryl Transfer of Insulin Receptor Kinase," J. Am. Chem. Soc. , in press (2015).

Daniel Kasen

N. Roth and D. Kasen, “Monte Carlo Radiation-Hydrodynamics With Implicit Methods”, ApJS, 217, 9 (2015).

D. Kasen, R. Fernandez, and B. Metzger, “Kilonova light curves from the disc wind outflows of compact object mergers”, MNRAS, 450, 1777 (2015).

R. Olling, R. Mushotzky, E. Shaya, A. Rest, P Garnavich, B. Tucker, D. Kasen, S. Margheim, A. Filippenko, “No signature of ejecta interaction with a stellar companion in three type Ia supernovae”, Nature, 521, 332 (2015).

X. Ma, D. Kasen, et al., “The difficulty of getting high escape fractions of ionizing photons from high- redshift galaxies: a view from the FIRE cosmological simulations”, MNRAS, 453, 960 (2015).

S. Richer, D. Kasen, E. O’Connor, R. Fernandez, C. Ott, “Monte Carlo Neutrino Transport in Post- Merger Disks”, ApJ in Press, arXiv:15070.3606 (2015).

B. Metzger, B. Margalit, D. Kasen, E. Quataert, “The Diversity of Transients from Magnetar Birth”, MNRAS submitted, arXiv:15080.2712 (2015).

D. Kasen, B. Metzger, L. Bildsten “Magnetar Driven Shock Breakout and Double Peaked Supernova Light Curves”, ApJ submitted, arXiv:15070.3645 (2015).

Shawn Kathmann

J.L. Stinson, S.M. Kathmann, and I.J. Ford, �Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water�, Journal of Chemical Physics, 140, 024306 (2014).

B. Sellner and S.M. Kathmann, �A Matter of Quantum Voltages�, Invited - Special Issue of Journal of Chemical Physics, 141, 18C534 (2014).

Feature Cover Article - J.A. Fournier, C.T. Wolke, M.A. Johnson, T.T. Odbadrakh, K.D. Jordan, S.M. Kathmann and S.S. Xantheas, �Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2-28 Clusters�, Journal of Physical Chemistry A, 119, 9425 (2015).

J.L. Stinson, S.M. Kathmann, and I.J. Ford, �A classical reactive potential for molecular clusters of sulphuric acid and water�, Molecular Physics, in press (2015).

Massoud Kaviany

S. Shin, and M. Kaviany, Optical phonon production by upconversion: Heterojunction-transmitted versus native phonons, Physical Review B, 91, 165310, 2015.

S. Shin, and M. Kaviany, Toward reversing Joule heating with a phonon- absorbing heterobarrier, Physical Review B, 91, 85301, 2015.

H. Kim, S. Ballinkaya, H. Chi, J.-P. Ahn, K. Ahn, C. Uher, and M. Kaviany, Ultralow thermal conductivity of beta-Cu2Se by atomic fluidity and structure distortion, Acta Materialia, 86, 247-253 , 2015.

H. Kim, M.H. Kim, and M. Kaviany, Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics, Journal of Applied Physics, 115, 123510-1-8, 2014.

Efthimios Kaxiras

G. Kolesov, D. Vinichenko, G. Tritsaris, C.M. Friend, E. Kaxiras. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C-H Acidity Mechanism of Methoxy Photo-oxidation on Titania. J. Phys. Chem. Lett, 2015, 6, 1624

Alexander Kemper

Thickness-Dependent Coherent Phonon Frequency in Ultrathin FeSe/SrTiO3 Films Shuolong Yang, Jonathan A. Sobota, Dominik Leuenberger, Alexander F. Kemper, James J. Lee, Felix T. Schmitt, Wei Li, Rob G. Moore, Patrick S. Kirchmann, and Zhi-Xun Shen Nano Letters 2015 15 (6), 4150-4154 DOI: 10.1021/acs.nanolett.5b01274

Paul Kent

43 papers published or in press including 13 publications in high impact journals: 1 Science, 2 Nature Communications, 1 Nano Letters, 1 Angew Chem, 2 ACS Nano, 2 JACS, 1 Journal of Physical Chemistry Letters, and 3 Physical Review Letters. 14 additional papers are under review. Copies of all papers are available on request. A formatted, easily copyable list is included in the 13.2 document. The total 8000 character limit in Section 14.1 and 14.2 is not sufficient to list our published and accepted publications (43 total).

Cheryl Kerfeld

Leverenz, R.L., Sutter, M., Wilson A., Gupta, S., Thurotte, A., Bourcier de Carbon, C., Petzold, C.J., Ralston, C., Perreau, F., Kirilovsky, D., Kerfeld, C.A. (2015). A 12 Å carotenoid translocation in a photoswitch associated with cyanobacterial photoprotection. Science 348 (6242): 1463-1466.

Alexander Khain

Lynn, B. A, A. P. Khain, W. Bao, S. A. Michelson, T. Yuan, G. Kelman, D.Rosenfeld, J. Shpund, and N. Benmoshe, 2015: The sensitivity of Hurricane Irene to aerosols and ocean coupling: simulations with WRF spectral bin microphysics. J. Atmospheric Sciences. e-View doi: http://dx.doi.org/10.1175/JAS-D-14-0150.1

Khain, A. P., B. H. Lynn, J. Shpund, 2015: High resolution WRF simulations of Hurricane Irene: Sensitivity to aerosols and choice of microphysical schemes. Atmos. Research, 167 1 January 2016, Pages 129�145.

Shiv Khanna

“Stable magnetic order and charge induced rotation of magnetization in nano-clusters.” M.F. Islam and S.N. Khanna App. Phys. Lett. 105, 152409(2014).

“Does the 18-Electron Rule Apply to CrSi12?” M.B. Abreu, A.C. Reber, and S.N. Khanna J. Phys. Chem. Lett. 5, 3492-3496(2014).

”The Effects of Alkaline-Earth Counterions on the Architectures,Band-Gap Energies, and Proton Transfer of Triazole-Based Coordination Polymers. K. S. Asha, A.C. Reber, A.F. Pedicini, S.N. Khanna and S. Mandal. European J. Inorganic Chemistry, Early View (2015).

Dmitri Kilin

Ge Yao, Qingguo Meng, Mary T. Berry, P. Stanley May, Dmitri Kilin, Molecular dynamics in finding nonadiabatic coupling for β- NaYF4: Ce(3+) nanocrystals, Mol. Phys. (2015) vol. 113, iss. 3-4, pp. 385-391. (DOI: 10.1080/00268976.2014.972475) (IF=1.642, cited 2 times)

Qingguo Meng, Mary T. Berry, P. Stanley May, Dmitri Kilin, Time-resolved Electronic and optical properties of a thiolate protected Au38 nanocluster, Mol. Phys. (2015) vol. 113, iss. 3-4, pp. 408-417. (DOI: 10.1080/00268976.2014.999838) (IF=1.642)

Dayton Jon Vogel and Dmitri S. Kilin, Electron dynamics of solvated Titanium Hydroxide, Mol. Phys. (2015) vol. 113, iss. 3-4, pp. 397-407. (DOI: 10.1080/00268976.2014.999837) (IF=1.642)

Yulun Han, David A. Micha, Dmitri S. Kilin, Ab initio study of the photocurrent at the Au/Si metal semiconductor nano-interface, Mol. Phys. (2015) vol. 113, iss. 3-4, pp. 327-335. (DOI: 10.1080/00268976.2014.944598) (IF=1.642)

Svetlana Kilina, Dmitri Kilin, Sergei Tretiak, Light-driven and phonon-assisted dynamics in or- ganic and semiconductor nanostructure, Chemical Reviews, (2015) 115 (12), pp 5929-5978, DOI: 10.1021/acs.chemrev.5b00012. (IF=45.661)

Stephanie J. Jensen and Dmitri S. Kilin, Electronic properties of nickel-doped TiO2 anatase J. Phys. Cond. Matt., (2015) 27, 134207 (DOI: 10.1088/0953-8984/27/13/134207)

Tijo Vazhappilly, Dmitri S. Kilin, and David A. Micha, Modeling the Surface Photovoltage of Silicon Slabs with Varying Thickness, J. Phys. Cond. Matt., (2015) 27, 134204 (DOI: 10.1088/0953- 8984/27/13/134204) (IF=2.355, cited 3 times) 4 in production

Spin-polarized electronic structure in metal-organic complexes, Wendi, Adam, and Rick Wang, Mol. Phys. Accepted. [W. Sapp, A. Erck, Z. Wang, D. Kilin, Electronic and spectral properties of a metal-organic super container molecule by single point DFT, Mol. Phys.(2015) DOI: 10.1080/00268976.2015.1076899]

A. Kryjevski, D. Kilin, Enhanced multiple exciton generation in amorphous silicon nanowires and films, Mol. Phys.(2015) DOI:10.1080/00268976.2015.1076580

Reaction Dynamics at surface of metal catalyst, accepted, by Riley Paulsen Paulsen, R. T.; Kilin, D. S. Silver Nanoparticles for Catalysis of Hydrogen Peroxide Decomposition: Atomistic Modeling. MRS Online Proceedings Library 2015, 1787, http://dx.doi.org/10.1557/opl.2015.1731.

Junkman, D.; Han, Y.; Vogel, D. J.; D., K. Ab Initio Analysis of Charge Carrier Dynamics in Organic-Inorganic Lead Halide Perovskite Solar Cells. Mater. Res. Soc. Symp. Proc. 2015, 1776, DOI: 10.1557/opl.2015.1782.

Stephanie Jensen and Dmitri Kilin, "Cobalt doped TiO2: A computational analysis of dopant placement and charge transfer direction on thin film anatase" Mol. Phys. 2015, accepted, in production.

Photoluminescence of semiconductors, JPCC paper by Jon Vogel in review: D.J. Vogel, D.S. Kilin, "First Principles Treatment of Photoluminescence in Semiconductors", J. Phys. Chem. C 2015, jp-2015-06434m.R1, in review

Charge transfer at organic-inorganic interface, Khaled Rashwan, Grigoriy Sereda, Dmitri Kilin,"Adsorption Patterns of Caffeic Acid on Titania: Affinity, Charge Transfer, and Sunscreen Applications" 2015, TMPH-2015-0279.R1, in review for Mol. Phys. 2 in revision:

Excited state dynamics in metal-organic complexes, Mariah Hoffman, A. Sykes, D. Kilin, �Effect of oxidation state and coordination with Hg(II) on the electronic spectra of an anthraquinone-rhodamine sensor� TMPH-2015-0282.R1 in revision for Mol. Phys.

Y. Han, Q. Meng, B. Rasulev, P.S. May, M.T. Berry, D.S. Kilin, "Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs. Experiment", 2015, J. Phys. Chem. A,jp-2015-07209u.R1, in revision,

Dmitri Kilin

Junkman, D.; Han, Y.; Vogel, D. J., and Kilin, D., Ab Initio Analysis of Charge Carrier Dynamics in Organic-Inorganic Lead Halide Perovskite Solar Cells. Mater. Res. Soc. Symp. Proc. 2015, 1776, DOI: 10.1557/opl.2015.1782.

Svetlana Kilina

C. Olson*, S. Gangopadhyay*, K. Hoang, F. Alema, S. Kilina, Konstantin Pokhodnya. Magnetic Exchange in Mn-Tetracyanoethylene Molecular Magnets with Two- and Three-Dimensional Magnetic Network; J. Phys. Chem. C. 2015 (conditionally accepted)

S. Gangopadhyay*, A. E. Masunov, and S. Kilina; Predictions of the Spin Configuration on Mn12 Molecular Magnets Made With the Help of Hubbard U on the Ligand Atoms. J. Phys. Chem. C, 2014, 118, 20605–20612

B. Miller, N. Dandu, R. J. Anthony, U. R. Kortshagen, D. M. Kroll, K. Velizhanin, S. Kilina, and E. K. Hobbie. Silicon Nanocrystal Interactions and Enhanced Ensemble Luminescence; ACS Nano 2015 (in press); DOI: 10.1021/acsnano.5b02676

J. Liu, S. Kilina, S. Tretiak, and O. Prezhdo. Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots; ACS Nano 2015; DOI: 10.1021/acsnano.5b03255 (in press)

S. Kilina, D. Kilin, and S. Tretiak. Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures. Chem. Rev. 2015, 15, 5929–5978

N. S. Makarov, P. C. Lau, C. Olson, K. A. Velizhanin, K. M. Solntsev, K. Kieu, S. Kilina, S. Tretiak, R. A. Norwood, N. Peyghambarian, J. W. Perry; Two-Photon Absorption in CdSe Colloidal Quantum Dots Compared to Organic Molecules. ACS Nano 2014, 18, 12572�12586

S. Kilina, P. Cui, S. A. Fischer, and S. Tretiak; Conditions for Directional Charge Transfer in CdSe Quantum Dots Functionalized by Ru(II) Polypyridine Complexes. J. Phys. Chem. Lett. 2014, 5, 3565�3576

Kyungjoo Kim

N. Trask, M. Maxey, K. Kim, M. Perego, M. Parks. A scalable consistent second-order SPH solver for unsteady low Reynolds number flows. Computer Methods in Applied Mechanics and Engineering, vol. 289, pp. 155-178, 2015.

Jacob King

T. G. Jenkins and E. D. Held, Coupling extended magnetohydrodynamic fluid codes with radiofrequency ray tracing codes for fusion modeling, J. Comp. Phys. 297, 427 (2015).

E. D. Held, S. E. Kruger, J.-Y. Ji, E. A. Belli and B. C. Lyons Verification of continuum drift kinetic equation solvers in NIMROD, Phys. Plasmas 22, 032511 (2015).

Emmanouil Kioupakis

J. Lee, W. Lu, and E. Kioupakis, Electronic Properties of tantalum pentoxide polymorphs from first- principles calculations, Applied Physics Letters 105, 202108 (2014)

A. McAllister, D. ���berg, A. Schleife and E. Kioupakis, Auger recombination in sodium-iodide scintillators from first principles, Applied Physics Letters 106, 141901 (2015)

D. Bayerl and E. Kioupakis, Theoretical limits of thermoelectric figure of merit in n-type TiO2 polymorphs, Physical Review B 
91, 165104 (2015)

A. S. Toulouse, B. P. Isaacoff, G. Shi, M. Matuchov���, E. Kioupakis, and R. Merlin, Frenkel-like Wannier-Mott excitons in few-layer PbI2, Physical Review B 91, 165308 (2015).

G. Shi and E. Kioupakis, Electronic and optical properties of nanoporous silicon for solar-cell applications, ACS Photonics 2, 208���215 (2015).

G. Shi and E. Kioupakis, Quasiparticle band structures and thermoelectric transport properties of p-type SnSe, Journal of Applied Physics 117, 065103 (2015)

A. Olvera, G. Shi, H. Djieutedjeu, A. Page, C. Uher, E. Kioupakis*, and P. F. P. Poudeu*, Pb7Bi4Se13: A Lillianite Homologue with Promising Thermoelectric Properties, Inorg. Chem. 54, 746-755 (2015)

K. Chung, A. McAllister, D. Bilby, B. Kim, M. Kwon, E. Kioupakis, J. Kim, Designing interchain and intrachain properties of conjugated polymers for latent optical information coding, Chemical Science (2015), in press

G. Shi and E. Kioupakis, Anisotropic spin transport and strong visible-light absorbance in few-layer SnSe and GeSe, submitted J. Jokisaari, D. Bayerl, K. Zhang, L. Xie, Y. Nie, D.G. Schlom, E. Kioupakis, G. Graham, X. Pan, Polarization- dependent 
Raman spectroscopy of epitaxial TiO2(B) thin films, submitted M. K. L. Man, S. Deckoff-Jones, A. Winchester, G. Shi, G. Aditya, S. Kar, E. Kioupakis, S. Talapatra, and K. M. Dani, Protecting the properties of monolayer MoS2 on silicon based substrates with an atomically thin buffer, submitted.

Denise Kirschner

Cilfone, N, Kirschner, D and Linderman, JJ. Strategies for Efficient numerical implementation of hybrid multi-scale agent-based models to describe biological systems. Cellular and Molecular Bioengineering, Nov, 2014. DOI: 10.1007/s12195-014-0363-6.

Elsje Pienaar, Nicholas A. Cilfone, Philana Ling Lin, Veronique Dartois, Joshua T. Mattila, Russ Butler, JoAnne L. Flynn, Denise E. Kirschner and Jennifer J. Linderman. A computational tool integrating host immunity with antibiotic dynamics to study tuberculosis treatment J. Theo. Biol, 2014, NIHMS-649301

Nicholas A. Cilfone, Christopher B. Ford, Simeone Marino, Joshua T. Mattila, Hannah P. Gideon, JoAnne L. Flynn, Denise E. Kirschner, and Jennifer J. Linderman. Computational Modeling Predicts IL-10 Control of Lesion Sterilization by Balancing Early Host Immunity???Mediated Antimicrobial Responses with Caseation during Mycobacterium tuberculosis Infection. J Immunol 2015 194:664-677; published ahead of print December 15 2014, doi:10.4049/jimmunol.1400734

Cilfone, N, Pienaar, E, Thurber, G, Kirschner, D and Linderman, JJ. A systems pharmacology approach towards the design of inhaled formulations of rifampicin and isoniazid for treatment of tuberculosis. CPT Pharmacometrics Syst. Pharmacol. (2015) 4, e22, DOI: 10.1002/psp4.22, PMID: n/a, PMCID: 4394619

Linderman, Jennifer J, Nicholas A Cilfone, Elsje Pienaar, Chang Gong, and Denise E Kirschner. 2015. A Multi-Scale Approach to Designing Therapeutics for Tuberculosis. Integrative Biology 7 (5): 591???609.

Marino, SA, Cilfone, NA, Matilla, JT, Linderman, JL, Flynn, JL and Kirschner, DE. Macrophage polarization drives granuloma outcome during M. tuberculosis infection, Infection and Immunity, Jan 2015, Vol 83: 324-338; DOI: 10.1128/IAI.02494-14.

Gong, Chang, Jennifer J Linderman, and Denise Kirschner. 2015. ???A Population Model Capturing Dynamics of Tuberculosis Granulomas Predicts Host Infection Outcomes.??? Mathematical Biosciences and Engineering: MBE 12 (3): 625???642.

Gideon HP, Phuah J, Myers AJ, Bryson BD, Rodgers MA, Coleman MT, Maiello P, Rutledge T, Marino S, Fortune SM, Kirschner DE, Lin PL, Flynn JL. Variability in Tuberculosis Granuloma T Cell Responses Exists, but a Balance of Pro- and Anti-inflammatory Cytokines Is Associated with Sterilization. PLoS Pathog. 2015 Jan 22;11(1):e1004603. doi: 10.1371/journal.ppat.1004603. PMID: 25611466

Giorgio Guzzetta, Marco Ajelli, Zhenhua Yang, Leonard N Mukasa, Naveen Patil, Joseph H Bates, Denise E Kirschner, Stefano Merler. Effectiveness of contact investigations for tuberculosis control in Arkansas, Journal of Theoretical Biology (Pending Release in 2015), DOI: 10.1016/j.jtbi.2015.05.031, PMID: 26051196, PMCID: Pending (NIHMSID: NIHMS697517)

Michael Klein

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics Arindam Bankura, Anwesa Karmakar, Vincenzo Carnevale, Amalendu Chandra, and Michael L. Klein The Journal of Physical Chemistry C 2014 118 (50), 29401-29411 DOI: 10.1021/jp506120t

Richard Klein

Li, McKee, & Klein 2015, M.N.R.A.S. 452, 2500

Kwok Ko

B. Xiao, L. Alberty, S. Belomestnykh, I. Ben-Zvi, R. Calaga, C. Cullen, O. Capatina, L Hammons, Z. Li, C. Marques, J. Skaritka, S. Verdu-Andres and Q. Wu, Designing, Prototyping and Testing a Compact Superconducting Double Quarter-Wave Crab Cavity. Phys. Rev. ST Accel. Beams 18 (2015).

Jiahang Shao, Sergey P. Antipov, Sergey V. Baryshev, Huaibi Chen, Manoel Conde, Darrell S. Doran, Wei Gai, Chunguang Jing, Wanming Liu, John Power, Jiaqi Qiu, Jiaru Shi, Dan Wang, Faya Wang, Charles E. Whiteford, Eric Wisniewski, Liling Xiao, Observation of Field Emission Dependence on Stored Energy, submitted to Phys. Rev. Lett. Z. Wu, C.L. Lee, K.P. Wootton, C.K. Ng, M.H. Qi, and R.J. England, A Traveling-Wave Forward Coupler Design for A New Accelerating Mode in A Silicon Woodpile Accelerator, IEEE J. Sel. Topics Quantum Electron, Special Issue on Optical Waveguides: Technologies and Applications, accepted, August 2015.

F. Cullinan et al., Long Bunch Trains Measured using a Prototype Cavity Beam Position Monitor for the Compact Linear Collider, submitted to PRST-AB.

Brian Kolb

B. Kolb and A. M. Kolpak, Chemistry of Materials (2015)

L. Guo, H. Han, J. Ma, and H. Guo, J. Phys. Chem. A., (Editor's Choice) 119, 8488 (2015)

M. Majumder, S. E. Hegger, R. Dawes, S. Manzhos, X.-G. Wang, T. Carrington Jr., J. Li, and H. Guo, Mol. Phys. (Handy Memorial Issue) 113, 1823 (2015)

S. G. Ard, R. S. Johnson, J. J. Melko, O. Martinez Jr, N. S. Shuman, J. Troe, V. Ushakov, H. Guo, and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19709 (201

5) V. G. Ushakov, J. Troe, R. S. Johnson, H. Guo, S. G. Ard, J. J. Melko, N. S. Shuman, and A. A. Viggiano, Phys. Chem. Chem. Phys., 17, 19700 (2015)

L. Zou, J. Li, H. Wang, J. Ma, and H. Guo, J. Phys. Chem. A (Harding-Michael-Wagner Festschrift), 119, 7316 (2015)

B. Zhao, Z. Sun, and H. Guo, J. Chem. Phys., 142, 241101 (2015)

H. Song and H. Guo, J. Phys. Chem. A, 191, 6188 (2015)

Y.-H. Huang, J. Li, H. Guo, and Y.-P. Lee, J. Chem. Phys., 142, 214301 (2015)

J. Li, J. Chen, Z. Zhao, D. Xie, D. H. Zhang, and H. Guo, J. Chem. Phys., 142, 204302 (2015)

J. Li, B. Jiang, H. Song, J. Ma, B. Zhao, R. Dawes, and H. Guo, J. Phys. Chem. A, 119, 4667 (2015) (invited feature article, Editorï�1⁄2s Choice, and cover)

Z. Sun, D. Yu, W. Xie, J. Hou, R. Dawes, and H. Guo, J. Chem. Phys., 142, 174312 (2015)

H. Song and H. Guo, J. Chem. Phys., 142, 174309 (2015)

B. Jiang and H. Guo, Phys. Rev. Lett., 114, 166101 (2015)

O. Martinez Jr., J. Sanchez, S. G. Ard, A. Li, J. J. Melko, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Chem. Phys., 142, 154305 (2015)

H. Han, H. Song, J. Li, and H. Guo, J. Phys. Chem. A, 119, 3400 (2015)

L. Zhou, D. Xie, and H. Guo, J. Chem. Phys., 142, 124317 (2015)

C. Xie, X. Zhu, J. Ma, D. R. Yarkony, D. Xie, and H. Guo, J. Chem. Phys., 142, 091101 (2015)

A. Li and H. Guo, Chem. Phys. Lett., 624, 102 (2015)

J. Li, J. C. Corchado, and J. Espinosa-Garcia, H. Guo, J. Chem. Phys., 142, 084314 (2015)

A. R. Whitehill, B. Jiang, H. Guo, and S. Ono, Atmos. Chem. Phys., 15, 1843 (2015)

W. Xie, L. Liu, Z. Sun, H. Guo, R. Dawes, J. Chem. Phys., 142, 064308 (2015)

B. Zhao and H. Guo, J. Phys. Chem. Lett., 6, 676 (2015)

S. Lin, J. Huang, X. Gao, X. Ye, and H. Guo, J. Phys. Chem. C, 119, 2680 (2015)

H. Song and H. Guo, J. Phys. Chem. A, 119, 826 (2015)

J. Li, H. Song, and H. Guo, Phys. Chem. Chem. Phys., 17, 4259 (2015)

M. Nakajima, Q. Yue, J. Li, H. Guo, and Y. Endo, Chem. Phys. Lett. (Editor's Choice), 621, 129 (2015)

R. Dawes, B. Jiang, and H. Guo, J. Am. Chem. Soc., 137, 50 (2015)

H. Han, A. Li, H. Guo, J. Chem. Phys., 141, 244312 (2014)

H. Song and H. Guo, J. Chem. Phys., 141, 244311 (2014)

J. Ma, C. Xie, X. Zhu, D. Yarkony, D. Xie, and H. Guo, J. Phys. Chem. A (Yarkony Festschrift), 118, 11926 (2014)

Y. S. Suleimanov, W. J. Kong, H. Guo, W. H. Green, J. Chem. Phys., 141, 244103 (2014)

H. Guo and B. Jiang, Acc. Chem. Res., 47, 3679 (2014)

S. G. Ard, A. Li, O. Martinez Jr., N. S. Shuman, A. A. Viggiano, H. Guo, J. Phys. Chem. A, 118, 11485 (2014)

A. Li and H. Guo, J. Phys. Chem. A, 118, 11168 (2014)

B. Jiang and H. Guo, J. Phys. Chem. C, 118, 26851 (2014)

B. Jiang and H. Guo, Phys. Chem. Chem. Phys., 16, 24704 (2014)

H. Song, J. Li, and H. Guo, J. Chem. Phys., 141, 164316 (2014)

B. Zhao, Z. Sun and H. Guo, J. Chem. Phys., 141, 154112 (2014)

J. J. Melko, S. G. Ard, R. Johnson, N. S. Shuman, H. Guo, and A. A. Viggiano, J. Phys. Chem. A (Castleman Festschrift), 118, 8141 (2014)

E. J. Peterson, A. T. DeLaRiva, S. Lin, R. S. Johnson, H. Guo, J. T. Miller, J. H. Kwak, C. H. F. Peden, B. Kiefer, L. F. Allard, F. H. Ribeiro, A. K. Datye, Nat. Comm., 5, 4885 (2014)

Yury Kolomensky

"Search for Neutrinoless Double-Beta Decay of Te130 with CUORE-0" , Phys. Rev. Lett. 115, 102502 "Cosmogenic-neutron activation of TeO2 and implications for neutrinoless double-beta decay experiments", Phys. Rev. C 92 (2015), 024620

"Searching for Neutrinoless Double-Beta Decay of 130Te with CUORE", Advances in High Energy Physics Volume 2015 (2015), 879871

Alexie Kolpak

B. Kolb and A. M. Kolpak, “First-principles design and analysis of an efficient, Pb-free ferroelectric photovoltaic absorber derived from ZnSnO3,” Chem. Mater. 27, 5899 (2015).

S. Wannakao, N. Artrith, J. Limkatrul, and A. M. Kolpak, “Engineering Transition Metal- Coated Tungsten Carbides for Efficient and Selective Electrochemical Reduction of CO2 to Methane,” ChemSusChem 8, 2745 (2015).

N. Artrith and A. M. Kolpak, “Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials,” Comp. Mater. Sci. 110, 20 (2015).

X. Rong and A. M. Kolpak, “Ab Initio Approach for Prediction of Oxide Surface Structure, Stoichiometry, and Electrocatalytic Activity in Aqueous Solution,” J. Phys. Chem. Lett. 6, 1785 (2015).

Alice Koniges

Alice Koniges, Nathan Masters, Aaron Fisher, David Eder, Wangyi Liu, Robert Anderson, David Benson, and Andrea Bertozzi, "Multi-Matierial ALE with AMR for Modeling Hot Plasmas and Cold Fragmenting Materials", Plasma Science and Technology 17, No. 2, 117-128, 2015

A.C. Fisher, D.S. Bailey, T.B. Kaiser, D.C. Eder, B.T.N. Gunney, N.D. Masters, A.E. Koniges, R.W. Anderson, "An AMR Capable Finite Element Diffusion Solver for ALE Hydrocodes", Plasma Science and Technology 17, No. 2, 109-116, 2015

J.N. Brooks, A. Hassanein, A. Koniges, P.S. Krstic, T.D. Rognlien, T. Sizyuk, V. Sizyuk, and D. P. Stotler, "Scientific and Computational Challenges in Coupled Plasma Edge/Plasma-Material Interactions for Fusion Tokamaks", Contrib. Plasma Phys. 54, No. 4-6, 329-40, 2014

Alice Koniges, Wangyi Liu, Steven Lidia, Thomas Schenkel, John Barnard, Alex Friedman, David Eder, Aaron Fisher, and Nathan Masters, "Advanced Target Effects Modeling for Ion Accelerators and other High-Energy-Density Experiments", The Eighth International Conference on Inertial Fusion Sciences and Application (in review), 2014

Joel Koplik

J. Koplik and T. S. Lo, Channeling and stress during fluid and suspension flow in self-affine fractures, Phys. Rev. E 89, 023010 (2014).

V. Rao Kotamarthi

Drewniak, B. A., Mishra, U., Song, J., Prell, J., and Kotamarthi, V. R., "Modeling the impact of agricultural land use and management on US carbon budgets", Biogeosciences, 12, 2119-2129, 2015.

Bilionis, I., Drewniak, B.A., and Constantinescu, E.M., "Crop Physiology Calibration in CLM", Geoscientific Model Development, 8, 1071-1083, 2015.

Wang, J., F. N. U. Swati, M. L. Stein, and V. R. Kotamarthi, 2015: Model performance in spatiotemporal patterns of precipitation: New methods for identifying value added by a regional climate model, J. Geophys. Res. Atmos., 120, 1239Ð1259, doi:10.1002/2014JD022434

Wang, J. and Kotamarthi, V. R. (2015), High-resolution dynamically downscaled projections of precipitation in the mid and late 21st century over North America. Earth's Future, 3: 268Ð288. doi:10.1002/2015EF000304

Wang, J., Y. Han, M. Stein, and V. R. Kotamarthi, 2015: evaluation of dynamical downscaled extreme temperature using an improved generalized extreme value (GEV) model. Under review by Climate Dynamics.

Petr Kral

M. K. Bera, H. Chan, D. F. Moyano, H. Yu, S. Tatur, D. Amoanu, W. Bu, V. M. Rotello, M. Meron, P. Kral, B. Lin, and M. L. Schlossman, Interfacial Localization and Voltage-Tunable Arrays of Charged Nanoparticles, Nano Lett. 14, 6816 (2014).

J. Yeom, B. Yeom, H. Chan, K. W. Smith, S. Dominguez-Medina , J. H. Bahng, G. Zhao, W.-S. Chang, S.-J. Chang, A. Chuvilin, D. Melnikau, A. L. Rogach, P. Zhang, S. Link, P. Kral, and N. A. Kotov, Chiral Templating of Self-Assembling Nanostructures by Circularly Polarized Light, Nat. Mat. 14, 66 (2015).

Arnold Kritz

T Rafiq, A H Kritz, C Kessel, and AY Pankin, Fusion Power Production in ITER Baseline H-mode Scenarios, Physics of Plasmas, 22, 042511 (2015)

J. Ma, G. Wang, J. Weiland, T. Rafiq, and A.H. Kritz, Reversal of Particle Flux in Collisional-finite beta Tokamak Discharges, Physics of Plasmas, 22, 012304 (2015).

T. Rafiq, A.H. Kritz, V. Tangri, A.Y. Pankin, I. Voitsekhovitch, R.V. Budny and JET EFDA Contributors, Integrated Modeling of Temperature Profiles in L- Mode Tokamak Discharges, Physics of Plasmas 21, 122505 (2014).

Leeor Kronik

S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, “Relating the physical structure and optoelectronic function of crystalline TIPS-pentacene”, Adv. Funct. Mater. (Special Issue on Computational Modeling of Organic Semiconductors) 25, 2038 (2015).

D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, “Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory”, Nano Lett. 15 2448 (2015).

S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J. B. Neaton, L. Kronik, “Solid-state excitonic effects predicted from optimally-tuned time-dependent range-separated hybrid density functional theory”, Phys. Rev. B (Rapid Comm), in press (2015).

Neeraj Kumar

Shentan Chen, Ming-Hsun Ho, R. Morris Bullock, Daniel L. DuBois, Michel Dupuis, Roger Rousseau, and Simone Raugei, 'Computing Free Energy Landscapes: Application to Ni-Based Electrocatalysts with Pendant Amines for H2 Production and Oxidation', ACS Catal., 4 (2014), 229-42.

J. M. Darmon, S. Raugei, T. B. Liu, E. B. Hulley, C. J. Weiss, R. M. Bullock, and M. L. Helm, 'Iron Complexes for the Electrocatalytic Oxidation of Hydrogen: Tuning Primary and Secondary Coordination Spheres', Acs Catalysis, 4 (2014), 1246-60.

Jonathan M. Darmon, Neeraj Kumar, Elliott B. Hulley, Charles J. Weiss, Simone Raugei, R. Morris Bullock, and Monte L. Helm, 'Increasing the Rate of Hydrogen Oxidation without Increasing the Overpotential: A Bio- Inspired Iron Molecular Electrocatalyst with an Outer Coordination Sphere Proton Relay', Chemical Science, 6 (2015), 2737-45.

Daniel L. DuBois, 'Development of Molecular Electrocatalysts for Energy Storage', Inorg. Chem., 53 (2014), 3935-60.

7 Ming-Hsun Ho, Roger Rousseau, John A. S. Roberts, Eric S. Wiedner, Michel Dupuis, Daniel L. DuBois, R. Morris Bullock, and Simone Raugei, 'Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H2 Production Electrocatalysts', ACS Catalysis, 5 (2015), 5436-52.

Simone Raugei, Daniel L. DuBois, Roger J. Rousseau, Shentan Chen, Ming-Hsun Ho, R. Morris Bullock, and Michel Dupuis, 'Toward Molecular Catalysts by Computer', Accounts of chemical research, 48 (2015), 248-55.

Andrew Lacis

1. C. Boulet, Q. Ma, and R. H. Tipping, Line mixing in parallel and perpendicular bands of CO2: A further test of the refined Robert-Bonamy formalism, J. Chem. Phys. in press.

Uzi Landman

Interplay of relativistic and nonrelativistic transport in atomically precise segmented graphene nnaoribbons”, C. Yannouleas, I. Romanivsky, U. Landman, Nature/Scientific Reports (January 20, 2015), Sci. Rep. 5, 7893; DOI:10.1038/srep07893 (2015).

Transport, Aharonov-Bohm, and topological effects in graphene molecular junctions and graphene nanorings”, C. Yannouleas, I. Romanivsky, U. Landman, J. Phys. Chem. 119, 11131-11142 9 (2015). Special Issue: Current Trends in Clusters and Nanoparticles.

Water Splitting via Oxo-Bridge Hydroxylation and 18O-Exchange in Free Tetra Manganese Oxide Clusters, S.M. Lang, I. Fleischer, T.M. Bernhardt, R.N. Barnett and U. Landman, J. Phys. Chem. C 119, 10881-10887 (2015). Special Issue: Current Trends in Clusters and Nanoparticles.

Low Temperature CO Oxidation Catalyzed by Free Palladium Clusters: Similarities and differences to Pd Surfaces and Supported Particles”, S. M. Lang, I. Fleischer, T. M. Bernhardt, R.N. Barnett,] and U. Landman ACS Catal. 5, 2275 (2015).

M4Ag44p-MBA30 Molecular Nanoparticles”, B. Conn, A. Desireddy, A. Atnagulov, S. Wickramasinghe, B. Bhattarai, B. Yoon, R.N. Barnett, Y. Abdollahian Y. W. Kim, W. P. Griffith, S.R. J. Oliver, U. Landman, and T. P. Bigioni, J. Phys. Chem. C 119, 11238-11249 (2015). Special Issue: Current Trends in Clusters and Nanoparticles.

Michael Langston

Langston MA, Levine RS, Kilbourne BJ, Rogers GL, Kershenbaum AD, Baktash SH, Coughlin SS, Saxton AM, Agboto VK, Hood DB, Litchveld MY, Oyana TJ, Matthews-Juarez P and Juarez PD: Scalable Combinatorial Tools for Health Disparities Research. International Journal of Environmental Research and Public Health 11 (2014), 10419-10443.

Phillips CA, Baker EJ, Chesler EJ and Langston MA: Algorithmic Tools for Tripartite Data Analysis. BMC Bioinformatics 15 Suppl 10:32 (2014).

Kershenbaum AD, Langston MA, Levine RS, Saxton AM, Oyana TJ, Kilbourne BJ, Rogers GL, Gittner LS, Baktash SH, Matthews-Juarez P and Juarez PD: Exploration of Preterm Birth Rates using the Public Health Exposome Database and Computational Analysis Methods. International Journal of Environmental Research and Public Health 11 (2014), 12346-12366.

Juarez PD, Matthews-Juarez P, Hood DB, Im W, Levine RS, Kilbourne BJ, Langston MA, Alhamdan MZ, Crosson WL, Estes MG, Estes S, Agboto VK, Robinson P, Wilson S and Lichtveld MY: The Public Health Exposome: A Population-based, Exposure Science Approach to Health Disparities Research. International Journal of Environmental Research and Public Health 11 (2014), 12866-12895.

Schoenrock A, Samanfar B, Pitre S, Hooshyar M, Jin K, Phillips CA, Wang H, Phanse S, Omidi K, Gui Y, Alamgir M, Wong A, Barrenas F, Babu M, Benson M, Langston MA, Green JR, Dehne F and Golshani A: Efficient Prediction of Human Protein-Protein Interactions at a Global Scale. BMC Bioinformatics 15:383 (2014).

Kershenbaum A, Langston MA, Rogers GL, Kilbourne BJ, Baktash SH, Alhamdan MZ, Juarez PD and Levine RS: A Data-Driven Approach to Mechanisms of Premature Birth in US Urban Counties: the Influence of Obesity in Combination with Other Well-Known Factors. Proceedings, Society for Epidemiologic Research Annual Meeting, Seattle, Washington, June, 2014.

Hagan RD, Phillips CA, Wang K, Rogers GL, Langston MA: Toward an Efficient, Highly Scalable Maximum Clique Solver for Massive Graphs. Proceedings, International Workshop on High Performance Big Graph Data Management, Analysis and Mining, Washington, DC, October, 2014.

Ha T, Swanson DJ, Larouche M, Weeden D, Hamre K, Langston MA, Phillips CA, Song M, Ouyang Z, Chesler EJ, Duvvurru S, Yordanova R, Cui Y, Campbell K, Ricker G, Phillips C, Homayouni R. and Goldowitz DA: CbGRiTS: Cerebellar Gene Regulation in Time and Space, Developmental Biology 397 (2015), 18-30.

Bubier JA, Phillips CA, Langston MA, Baker EJ and Chesler EJ. GeneWeaver: Finding Consilience in Heterogeneous Cross-Species Functional Genomics Data. Mammalian Genome 26 (2015), DOI: 10.1007/s00335-015-9575-x.

Sanderson M, Levine RS, Fadden MK, Kilbourne BJ, Pisu M, Cain V, Husaini BA, Langston MA, Gittner LS, Zoorob R, Rust GE and Hennekens CH: Mammography Screening Among the Elderly: A Research Challenge. The American Journal of Medicine (2015), DOI: 10.1016/j.amjmed.2015.06.032.

Mejia de Grubb MC, Levine RS, Kilbourne BJ, Husaini BA, Skelton T, Gittner LS, Langston MA and Rust GE: Rural Congestive Heart Failure Mortality among US Elderly, 1999-2013: Identifying Counties with Promising Outcomes and Opportunities for Implementation Research. Family Medicine and Community Health 3 (2015), 27-38.

Phillips CA, Wang K, Bubier J, Baker EJ, Chesler EJ and Langston MA. �Scalable Multipartite Subgraph Enumeration for Integrative Analysis of Heterogeneous Experimental Functional Genomics Data,� Proceedings, ACM International Workshop on Big Data in Life Sciences, Atlanta, Georgia, September, 2015.

Giovanni Lapenta

J. Park, N.A. Krall, P.E. Sieck, D.T. Offermann, M. Skillicorn, A. Sanchez, K. Davis, E. Alderson, G. Lapenta, High-Energy Electron Confinement in a Magnetic Cusp Con- figuration, Physical Review X, 5, 021024, http://dx.doi.org/10.1103/PhysRevX.5.021024, 2015.

G. Lapenta, S. Markidis, M.V. Goldman, D.L. Newman, Secondary reconnection sites in reconnectiongenerated flux ropes and reconnection fronts, Nature Physics, 11, 690695, doi:10.1038/nphys3406, 2015.

G. Lapenta, M.E. Innocenti, S. Markidis, J. Amaya, A. Johnson, J. Deca, V. Olshevsky, Progress towards Physics-Based Space Weather Forecasting with Exascale Comput- ing, Advances in Engineering Software, to appear, 2015.

M. Ashour-Abdalla, G. Lapenta, R. J.Walker, M. El-Alaoui, H. Liang, Multiscale study of electron energization during unsteady reconnection events, Journal of Geophysical Research: Space Physics, 120, 47844799, doi:10.1002/2014JA020316, 2015.

M. E. Innocenti, M. Goldman, D. Newman, S. Markidis, and G. Lapenta. Evidence of magnetic field switch-off in collisionless magnetic reconnection. The Astrophys- ical Journal Letters, 810(2):L19, 2015.

M. E. Innocenti, C. Norgren, D. Newman, M. Goldman, S. Markidis, and G. Lapenta, Study of electric and magnetic field fluctuations from Lower Hybrid Drift Instability waves in the terrestrial magnetotail with the fully kinetic, semi-implicit, adaptive Multi Level Multi Domain method. In preparation

Chung Law

H. Sun and G. L. Vaghjiani, Ab initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5-Dinitrobiuret, J. Chem. Phys., 142, 204301 (2015).

Frank Lee

Y.B. Yang, Y. Chen, A. Alexandru, S.J. Dong, T. Draper, M. Gong, F.X. Lee, A. Li, K.F. Liu, Z.F. Liu, M. Lujan, Charm and strange quark masses and fDs from overlap fermions, Phys. Rev. D (in press), arXiv:1410.3343 [hep-lat].

A. Alexandru, C. Gattringer, H.-P. Schadler, K. Splittor and J. J. M. Verbaarschot, Distribution of Canonical Determinants in QCD, Phys. Rev. D 91, no. 7, 074501 (2015) [arXiv:1411.4143 [hep-lat]].

A. Alexandru, Lattice Quantum Chromodynamics with Overlap Fermions on GPUs. Computing in Science & Engineering, (2015) 17, vol. 2, 14-22, doi:10.1109/MCSE.2014.114

A. Alexandru, I. Horvath, Chiral Symmetry Breaking and Chiral Polarization: Tests for Finite Temperature and Many Flavors. Nucl.Phys. B891 (2014) 1-41, arXiv:1405.2968 [hep- lat].

J. Schneible, L. Riha, M. Malik, T. El-Ghazawi, and A. Alexandru, Communication ecient work distributions in stencil operation based applications, Concurrency and Computation: Practice and Experience (2014), doi:10.1002/cpe.3210.

T. S. Harry Lee

Dynamical coupled-channels model of K−p reactions: Determination of partial-wave amplitudes H. Kamano, S.X. Nakamura, T.-S.H. Lee , T. Sato Phys.Rev. C90, 065204 (2014)

Dynamical coupled-channels model of K−p reactions. II. Extraction of Λ∗ and Σ∗ hyperon resonances H. Kamano, S.X. Nakamura , T. -S. H. Lee , T. Sato Phys.Rev. C92 , 025205 (2015)

Incoherent pion production in neutrino-deuteron interactions Jia-Jun Wu, T. Sato, T. -S. H. Lee Phys.Rev. C91 , 035203 (2015)

Finite-volume Hamiltonian method for coupled-channels interactions in lattice QCD Jia-Jun Wu, T.-S.H. Lee , A.W. Thomas, R.D. Young Phys.Rev. C90, 055206 (2014)

Wei-li Lee

"Identification of new turbulence contributions to plasma transport and confinement in spherical tokamak regime", W. X. Wang, S. Ethier, Y. Ren, S. Kaye, J. Chen, E. Startsev, and Z. Lu, to appear in Phys. Plasmas.

"Distinct turbulence sources and confinement features in spherical tokamak plasma regime", W. X. Wang, S. Ethier, Y. Ren, S. Kaye, J. Chen, E. Startsev, and Z. Lu, submitted to Nuclear Fusion

"Visualization Techniques for Studying Large-Scale Flow Fields from Fusion Simulations" Franz Sauer, Yubo Zhang, Weixing Wang, Stephane Ethier, and Kwan-Liu Ma to appear in Computing in Science & Engineering

"NERSC's Impact on Advances of Global Gyrokinetic PIC Codes for Fusion Energy Research" Stephane Ethier, Choon-Seock Chang, Seung-Hoe Ku, Wei-li Lee, and Weixing Wang, Zhihong Lin, and William Tang Computing in Science & Engineering, May/June 2015.

"First Experimental Observation of Nonlocality in ElectronThermal Transport and Turbulence in National Spherical Torus Experiment" Y. Ren, W.X. Wang, B. P. LeBlanc, W. Guttenfelder, S. M. Kaye, S. Ethier, E. Mazzucato, K.C. Lee, C. W. Domier, R. Bell, D. R. Smith, and H. Yuh5'

"Effect of q-profile structures on intrinsic torque reversals", Z. X. Lu, W. X. Wang, P. H. Diamond, G. Tynan, S. Ethier, J. Chen, C. Gao and J. E. Rice Nucl. Fusion (2015, in press)

"Intrinsic torque reversals induced by magnetic shear effects on the turbulence spectrum in tokamak plasmas", Z.X. Lu, W.X. Wang, P.H. Diamond, G. Tynan, S. Ethier, C. Gao, and J. Rice, Physics of Plasmas 22, 055705 (2015).

"Turbulent equipartition pinch of toroidal momentum in spherical torus", T.S. Hahm, J. Lee, W.X. Wang, P.H. Diamond, G.J. Choi, D.H. Na, Y.S. Na, K.J. Chung and Y.S. Hwang Nucl. Fusion 54 123012 (2014).

"An overview of recent physics results from NSTX", S.M. Kaye, ..., W.X. Wang,... Nucl. Fusion, 55, 104002 (2015).

"Distinct turbulence sources and confinement feature in spherical tokamak plasma regime", W. X. Wang, invited talk, the 7th IAEA Topical Meeting on the Theory of Plasma Instabilities, March 4 ? 6, 2015, Frascati, Italy.

Yongsheng Leng

Xu, R. G. and Leng, Y. S., �Contact Stiffness and Damping of Liquid Films in Dynamic Atomic Force Microscopy� (2015, submitted)

Rao, Q. and Leng, Y. S., �Molecular Simulation of Carbon Dioxide Aqueous Fluids in Montmorillonite Clay Interlayer under Geological CO2 Sequestration Conditions,� (2015, submitted)

Wang, H. C. and Leng, Y. S., �Gold/Benzenedithiolate/Gold Molecular Junction: A Driven Dynamics Simulation on Structural Evolution and Breaking Force under Pulling,� J. Phys. Chem. C, 119, 15216 (2015) (Highlighted in Chemical & Engineering News: http://cen.acs.org/articles/93/i24/Molecular-Device-Simulations-Spring.html? h=1153641086

Rao, Q. and Leng, Y. S., �Methane Aqueous Fluids in Montmorillonite Clay Interlayer under Near-Surface Geological Conditions: A Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study,� J. Phys. Chem. B, 118, 10956 (2014).

William Lester

"Quantum Monte Carlo Study of the Reactions of CH with Acrolein" Pakhira, S.; Lengeling, B.S.; Olatunji- Ojo, O.; Caffarel, M.; Frenklach, M.; Lester, W.A.Jr. JOURNAL OF PHYSICAL CHEMISTRY A 119, 4214-4223, 2015.

Lai-Yung Ruby Leung

Gao Y, J Lu, LR Leung, Q Yang, S Hagos, and Y Qian. 2015. “Dynamical and Thermodynamical Modulations of Future Changes in Landfalling Atmospheric Rivers Over North America.” Geophysical Research Letters. doi:10.1002/2015GL065435.

Hagos S, LR Leung, Q Yang, C Zhao, and J Lu. 2015. “Resolution and Dynamical Core Dependence of Atmospheric River Frequency in Global Model Simulations.” Journal of Climate. 28(7). 2764–2776. DOI:10.1175/JCLI-D-14-00567.1.

Lu J, G Chen, LR Leung, A Burrows, Q Yang, K Sakaguchi, and S Hagos. 2015. “Towards the Dynamical Convergence on the Jet Stream in Aquaplanet AGCMs.” Journal of Climate. doi: 10.1175/JCLI-D-14-00761.1.

Sakaguchi K, LR Leung, C Zhao, Q Yang, J Lu, S Hagos, SA Rauscher, L Dong, TD Ringler, and PH Lauritzen. 2015. “Exploring a Multi-Resolution Approach Using AMIP Simulations.” Journal of Climate. 150416115145002. DOI:10.1175/JCLI-D-14-00729.1.

Lu, J., G. Chen, L.R. Leung, A. Burrows, Q. Yang, K. Sakaguchi, and S. Hagos. 2015. “Towards the Dynamical Convergence on the Jet Stream in Aquaplanet AGCMs.” J. Clim., doi: 10.1175/JCLI-D-14-00761.1.

Sakaguchi, K., L.R. Leung, C. Zhao, Q. Yang, J. Lu, S. Hagos, T.D. Ringler, S.A. Rauscher, and L. Dong. 2015. “Exploring a Multi-resolution Approach Using AMIP Simulations.” J. Clim., 28(14), 5549-5574, doi:10.1175/JCLI-D-14-00729.1.

Hagos, S., L.R. Leung, Q. Yang, C. Zhao, and J. Lu. 2015. “Resolution and Dynamical Core Dependence of Atmospheric River Frequency in Global Model Simulations.” J. Clim., 28, 2764-2776, doi: 10.1175/JCLI-D-14-00567.1.

Lu, J., L.R. Leung, Q. Yang, G. Chen, W.D. Collins, F. Li, Z. Hou, and X. Feng. 2014. “The Robust Dynamical Contribution to Precipitation Extremes in Idealized Warming Simulations Across Model Resolutions.” Geophys. Res. Lett., 41:2971–2978, doi: 10.1002/2014GL059532.

Yang, Q., L.R. Leung, S. Rauscher, T. Ringler, and M. Taylor. 2014. “Spatial Resolution Dependence of Precipitation Extremes From Atmospheric Moisture Budgets in Aqua-Planet Simulations.” J. Clim., 27(10), 3565-3581, doi: 10.1175/jcli-d-13-00468.1.

Landu, K., L.R. Leung, S. Hagos, V. Vinoj, S. Rauscher, T. Ringler, and M. Taylor. 2014. “The Dependence of ITCZ Structure on Model Resolution and Dynamical Core in Aqua-Planet Simulations.” J. Clim., 27(6), 2375-2385, doi: 10.1175/JCLI-D-13-00269.1. O’

Xiaoye (Sherry) Li

B. Austin, E. Roman, X.S. Li, "Resilient Matrix Multiplication of Hierarchical Semi-Separable Matrices", Fault Tolerance for HPC at eXtreme Scale (FTXS) Workshop, June 15-19, 2015, Portland, Oregon. (Best Paper Award)

A. Druinsky, P. Ghysels, X.S. Li, O. Marques, S. Williams, A. Barker, D. Kalchev, P. Vassilevski, "Comparative Performance Analysis of Coarse Solvers for Algebraic Multigrid on Leading Multicore Architectures", 11th International Conference on Parallel Processing and Applied Mathematics (PPAM 2015), Sept. 6-9, 2015,

Poland. P. Ghysels, X.S. Li, F.-H Rouet, S. Williams, and A. Nopov, "An efficient multi-core implementation of a novel HSS-structured multifrontal solver using randomized sampling", SISC Special Issue on CSE 2015. (in review).

X. Hu, P. S. Vassilevski, and J. Xu, "A two-grid SA-AMG convergence bound that improves when increasing the polynomial degree,'" Available as Lawrence Livermore National Laboratory Technical Report LLNL- JRNL-660959, September 23, 2014.

Max la Cour Christensen, Umberto Villa, Allan P. Engsig-Karup, and Panayot S. Vassilevski, "Numerical Upscaling for Incompressible Flow in Reservoir Simulation: An Element-based Algebraic Multigrid (AMGe) approach," Available as Lawrence Livermore National Laboratory Technical Report LLNL-JRNL-661295, September 24, 2014.

D. Kalchev, C. S. Lee, U. Villa, Y. Efendiev, and P. S. Vassilevski, "Upscaling of Mixed Finite Element Discretization Problems by the Spectral AMGe Method," Available as Lawrence Livermore National Laboratory Technical Report LLNL-JRNL-676518, August 20, 2015.

P. D'Ambra and P. S. Vassilevski, "Compatible Matching Adaptive AMG ($\alpha-$AMG) Preconditioners for Laplacian Matrices on General Graphs," Available as Lawrence Livermore National Laboratory Technical Report LLNL-TR-676601, August 25, 2015.

Andrew T. Barker, Delyan Z. Kalchev, Ilya D. Mishev, Panayot S. Vassilevski, and Yahan Yang, "Accurate coarse-scale AMG-based finite volume reservoir simulations in highly heterogeneous media," Paper 173277, SPE Reservoir Simulation Symposium, The Woodlands, TX, United States, February 23--25, 2015. Available as Lawrence Livermore National Laboratory Technical Report LLNL-CONF-664737, November 24, 2014.

M. La Cour Christensen, U. Villa and P. S. Vassilevski, "Multilevel Techniques Lead to Accurate Numerical Upscaling and Scalable Robust Solvers for Reservoir Simulation,'' Paper 173257, SPE Reservoir Simulation Symposium. The Woodlands, TX, United States, February 23--25, 2015. Available as Lawrence Livermore National Laboratory Technical Report LLNL-CONF-664695, November 24, 2014.

Yan Li

A. Cunsolo, Y. Li et al, "Signature of a polyamorphic transition in the THz spectrum of vitreous GeO2", Scientific Report, in press (2015).

S. K. Ghose, Y. Li et al, "Understanding the Adsorption Mechanism of Xe and Kr in a Metal� Organic Framework from X-ray Structural Analysis and First-Principles Calculations", J. Phys. Chem. Lett., 6, 1790-1794 (2015).

S. Xiong, E. Isaacs and Y. Li, "Adsorption characteristics and size/shape dependence of Pt Clusters on CdS Surface�, J. Phys. Chem. C, 119, 4834-4842 (2015)

Q. Wu, P. Shen, S. Zhao, S. Xiong, Yan Li, D. Su, A. Orlov, �Exceptional activity of sub-nm Pt custers on CdS for photocatalytic hydrogen production: a combined experimental and first-principles study", Catalysis Science & Technology, 5, 2059-2064 (2015).

Jing Zhou, Yan Li, Percy Zahl, Peter Sutter, Dario J. Stacchiola and Michael G. White, �Characterization of One-Dimensional Molecular Chains of 4,4'-Biphenyl Diisocyanide on Au(111) by Scanning Tunneling Microscopy", J. Chem. Phys. 142, 101901 (2015).

Zoltan Ligeti

Monojet versus the rest of the world I: t-channel models M. Papucci, A. Vichi, K.M. Zurek (Michigan U., MCTP) Published in JHEP 1411 (2014) 024 http://link.springer.com/article/10.1007%2FJHEP11(2014)024 http://arxiv.org/abs/1402.2285 (This paper was mentioned in 14.2 last year, and is published since then)

Running Electroweak Couplings as a Probe of New Physics D.S.M. Alves, J. Galloway, J.T. Ruderman, J.R. Walsh Published in JHEP 1502 (2015) 007 http://link.springer.com/article/10.1007%2FJHEP02(2015)007 http://arxiv.org/abs/1410.6810

The First Calculation of Fractional Jets D. Bertolini, J. Thaler, J.R. Walsh Published in JHEP 1505 (2015) 008 http://link.springer.com/article/10.1007%2FJHEP05(2015)008 http://arxiv.org/abs/1501.01965

N-jettiness Subtractions for NNLO QCD Calculations J. Gaunt, M. Stahlhofen, F.J. Tackmann, J.R. Walsh Published in JHEP 1509 (2015) 058 http://dx.doi.org/10.1007/JHEP09(2015)058 http://arxiv.org/abs/1505.04794

David Limmer

Limmer, David T., and Adam P. Willard. "Nanoscale heterogeneity at the aqueous electrolyte� electrode interface." Chemical Physics Letters 620 (2015):144-150

Limmer, D. T., Willard, A. P., Madden, P. A., & Chandler, D. (2015). Water exchange at a hydrated platinum electrode is rare and collective. JPC/C, Accepted (2015)

Guang Lin

B. Zhang, B. Konomi, H. Sang, G. Karagiannis, G. Lin, Full scale multi- output Gaussian process emulator with nonseparable auto-covariance functions, Journal of Computational Physics, 300, 623–642, 2015.

G. Herschlag, S. Mitran, G. Lin, An Approximation to the Continuum Master Equation for Kinetic Processes in Surface Catalysis, Journal of Chemical Physics, in press, 2015.

L. Li, Y. Yang, G. Lin, The stabilization of BAM neural networks with time- varying delays in the leakage terms via sampled-data control, Neural Computign and Applications, in press, 2015, DOI 10.1007/s00521-015-1865-4.

E. Sousa, G. Lin, U. Shumlak, Uncertainty Quantification of the GEM Challenge Magnetic Reconnection Problem using the Multi-level Monte Carlo Method, International Journal for Uncertainty Quantification, in press, 2015.

B. Konomi, G. Lin, Low-Cost Multi-output Gaussian Process with Application to Uncertainty Quantification, International Journal for Uncertainty Quantification, in press, 2015.

J. Li, G. Lin, X. Yang, A Frozen Gaussian Approximation-based Multi-level Particle Swarm Optimization for Seismic Inversion, Journal of Computational Physics, 296: 58-71, 2015.

W. Li and G. Lin, Adaptive Importance Sampling from Multimodal Distributions using Polynomial Chaos Surrogates and Gaussian Mixture Proposal, Journal of Computational Physics, 294: 173-190, 2015.

V. Ginting, G. Lin, J. Liu, On Application of the Weak Galerkin Finite Element Method to a Two-phase Model for Subsurface Flow, Journal of Scientific Computing, in press, (DOI) 10.1007/s10915-015-0021-8, 2015.

R. N. Ibragimov, G. Lin, Longitudinal Dimensions of Polygon-shaped Planetary Waves, JOURNAL OF APPLIED NONLINEAR DYNAMICS 4(2):153-167, in press, 2015.

W. Hao, Z. Xu, C. Liu, G. Lin, A Fictitious Domain Method with a Hybrid Cell Model for Simulating Motion of Cells in Fluid Flow, Journal of Computational Physics, 280, 345-362, 2015.

G. Karagiannis, B. Konomi, G. Lin, Mixed shrinkage prior procedure for basis selection and global evaluation of gPC expansions in Bayesian framework: Applications to elliptic SPDEs, Journal of Computational Physics, 284, 528- 546, 2015.

Lin Lin

W. Hu, L. Lin and C. Yang, Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory, Phys. Chem. Chem. Phys. 2015

J. Kaye, L. Lin and C. Yang, A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory, Commun. Math. Sci. 13, 1741, 2015

A. Damle, L. Lin and L. Ying, Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix, J. Chem. Theory Comput. 11, 1463, 2015

W. Hu, L. Lin, C. Yang and J. Yang, Electronic structure of large-scale graphene nanoflakes, J. Chem. Phys. 141, 214704, 2014

Zhihong Lin

Properties of Toroidal Alfven Eigenmode in DIII-D Plasma, Z. X. Wang, Z. Lin, W. J. Deng, I. Holod, W. W. Heidbrink, Y. Xiao, H. S. Zhang, W. L. Zhang, M. A. Van Zeeland, Phys. Plasmas 22, 022509 (2015).

Gyrokinetic particle simulation of microturbulence for general magnetic geometry and experimental profiles, Y. Xiao, I. Holod, Z. X. Wang, Z. Lin, T. G. Zhang, Phys. Plasmas 22, 022516 (2015).

D.A. Spong, “3D toroidal testing the boundaries of symmetry breaking”, Phys. Plasmas 22, 055602 (2015).

Microturbulence in DIII-D tokamak pedestal. II. Electromagnetic instabilities, I. Holod, D. Fulton, Z. Lin, Nuclear Fusion 55, 093020 (2015).

Method to integrate full particle orbit in toroidal plasmas, X. S. Wei, Y. Xiao1, A. Kuley, and Z. Lin, Phys. Plasmas 22, 092502 (2015).

R.E. Waltz, E.M.Bass, W.W. Heidbrink, and M.A. VanZeeland “Development and validation of a critical gradient energetic particle driven Alfven eigenmode transport model for DIII-D tilted neutral beam experiments” accepted for Nucl. Fusion (2015).

Gyrokinetic Particle Simulation of a Field Reversed Configuration, D. P. Fulton, C. K. Lau, I. Holod, Z. Lin, and S. Dettrick, Phys. Plasmas 22, in press (2015).

Microturbulence in DIII-D Tokamak Pedestal. I. Electrostatic Instabilities, D. Fulton, Z. Lin, I. Holod, and Y. Xiao, Phys. Plasmas 21, 042110 (2014)

Particle simulation of lower hybrid wave propagation in fusion plasmas, J. Bao, Z. Lin, A. Kuley, and Z. X. Lu, Plasma Phys. Contr. Fusion 56, 095020 (2014).

Effects of magnetic islands on drift wave instability, P. Jiang, Z. Lin, I. Holod, and C. Xiao, Phys. Plasmas 21, 122513 (2014).

Verification of gyrokinetic particle simulation of current-driven instability in fusion plasmas. I. Internal kink mode, J. McClenaghan, Z. Lin, I. Holod, W. Deng, and Z. Wang, Phys. Plasmas 21, 122519 (2014).

Verification of Gyrokinetic Particle Simulation of Current-driven Instability in Fusion Plasmas. II. Resistive Tearing Mode, Dongjian Liu, Wenlu Zhang, Joseph McClenaghan, Jiaqi Wang, Zhihong Lin, Phys. Plasmas 21, 122520 (2014).

Prediction of the fusion alpha density profile in ITER from marginal stability to local marginal stability to Alfven eigenmode , R.E. Waltz and E. M. Bass, Nuclear Fusion 54, 104006 (2014).

Long-term Landau-fluid simulation of RSAE/TAE instabilities”, D. A. Spong, Plasma and Fusion Research 8, 3403077 (2014), available online at: http://www.jspf.or.jp/PFR/PFR_articles/pfr2014S2/pfr2014_09-3403077.html

Adrian Liu

Morgan E. Presley, Adrian Liu, Aaron R. Parsons, Measuring the Cosmological 21 cm Monopole with an Interferometer, Astrophysical Journal 809, 18 (2015)

Aihua Liu

Accepted Phys. Rev. Lett. A criterion for distinguishing sequential from non-sequential contributions to the double ionization of helium in ultrashort XUV pulses

A. Liu and U. Thumm, Phys. Rev. A, 91, 043416 (2015). 3 A. Liu and U. Thumm, Phys. Rev. A 89, 063423 (2014). 4. A. Liu and U. Thumm, 2015 J. Phys.: Conf. Ser. 635 092039.

Bin Liu

Zhou, M., Liu, B. "A DFT Investigation on the Selectivity of Water-Gas Shift Reaction on Clean and Potassium Modified Ni(111) Surface", ChemCatChem (in press).

Liu, B., Zhou, M., Chan, M.K.Y., Greeley, J.P., "Understanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts - A DFT Study of Glycerol", ACS Catalysis, 2015, 5, 8, 4942-4950.

Gu, X., Liu, B., Greeley, J.P., "First-Principles Study of Structure Sensitivity of Ethylene Glycol Conversion on Platinum", ACS Catalysis, 2015, 5, 4, 2623-2631.

Lei, Y., Liu, B., Lu, J., Lin, X., Gao, L., Guisinger, N.P., Greeley, J.P., Elam, J.W., "Synthesis of pallasium nanoparticles on TiO2(110) using a beta-diketonate precursor", Physical Chemistry Chemical Physics, 2015, 17, 9, 6470-6477.

Detwiler, M.D., Gharachorlou, A., Mayr, L., Gu, X.-K., Liu, B., and Greeley, J., Delgass, W.N., Ribeiro, F.H., and Zemlyanov, D.Y., "Reaction of trimethylaluminum with water on Pt(111) and Pd(111) from 10-5 to 10-1 millibar", Journal of Physical Chemistry C, 2015, 119, 2399-2411.

Da-Jiang Liu

H. Walen, D.-J. Liu, J. Oh, H. Lim, J. W. Evans, C. M. Aikens, Y. Kim, and P. A. Thiel, "Cu2S3 complex on Cu(111) as a candidate for mass transport enhancement," Phys. Rev. B, vol 91, 045426 (2015).

H. Walen, D.-J. Liu, J. Oh, H. Lim, J. W. Evans, Y. Kim, and P. A. Thiel, "Reconstruction of steps on the Cu(111) surface induced by sulfur," J. Chem. Phys. vol 142, 194711 (2015).

D.-J. Liu, A. Garcia, J. Wang, D. M. Ackerman, C.-J. Wang, and J. W. Evans, "Kinetic Monte Carlo simulation of statistical Mechanical Models and Coarse-Grained Mesoscale Descriptions of Catalytic Reaction− Diffusion Processes: 1D Nanoporous and 2D Surface Systems," Chemical Reviews, vol 115, 5979 (2015).

H. Walen, D.-J. Liu, J. Oh, H. Lim, J. W. Evans, Y. Kim, and P. A. Thiel, "Self-organization of S adatoms on Au(111): √3R30◦ rows at low coverage," J. Chem. Phys., vol. 143, 014704 (2015).

Y. Han and J. W. Evans, "Directing Anisotropic Assembly of Metallic Nanoclusters by Exploiting Linear Trio Interactions and Quantum Size Effects: Au Chains on Ag(100) Thin Films," J. Phys. Chem. Lett. vol 6, 2194 (2015).

X. Liu, Y. Han, J. W. Evans, A. K. Engstfeld, R. J. Behm, M. C. Tringides, M. Hupalo, H.-Q. Lin, L. Huang, K.-M. Ho, D. Appy, P. A. Thiel, and C.-Z. Wang, "Growth morphology and properties of metals on graphene," Prog. Surf. Sci. 90, 397 (2015)

Y. Han, "Analysis of magic lengths in growth of supported metallic nanowires," Mater. Res. Express 1, 045030 (2014)

D. Appy, H. Lei, Y. Han, C.-Z. Wang, M. C. Tringides, D. Shao, E. J. Kwolek, J. W. Evans, and P. A. Thiel, "Determining whether metals nucleate homogeneously on graphite: A case study with copper," Phys. Rev. B 90, 195406 (2014)

Feng Liu

L. Miao, Z.F. Wang, C.L. Gao, C. Liu, Feng Liu, D. Qiang, J.F. Jia, "Orbit- and Atom-Resolved Spin Textures of Intrinsic, Extrinsic and Hybridized Dirac Cone States", Phys. Rev. B 89, 155116 (2014)

X. Chen, Y. Liu, B. L. Gu, W. Duan and Feng Liu, "Giant room-temperature spin caloritronics in spin-semiconducting graphene nanoribbons", Phys. Rev. B 90, 121403(R) (2014)

M. Zhou, Wenmei Ming, Z. Liu, Z. Wang, Y. Yao, and Feng Liu, "Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling", Sci. Rep. 4, 7102 (2014)

Miao Zhou, Wenmei Ming, Zheng Liu, Zhengfei Wang, Ping Li, Feng Liu, "Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface", PNAS, 111, 14378 (2014)

M. Zhou, Z. Liu, Wenmei Ming, Z. Wang and Feng Liu, "sd2 Graphene: Kagome Band in Hexagonal lattice", Phys. Rev. Lett. 113, 236802 (2014)

H. Hu, Z. Wang and Feng Liu, "Half metal in two-dimensional hexagonal organometallic framework", Nanoscale Research Letters, 9, 690 (2014)

H. Hu, H. Ding and Feng Liu, "Quantum Hook's Law to Classify Pulse Laser Induced Ultrafast Melting", Sci. Rep. 5. 8212 (2015)

L. Z. Zhang, Z. F. Wang, Z. M. Wang, S. X. Du, H. J. Gao, and Feng Liu. "Highly Anisotropic Dirac Fermions in Square Graphynes", J. Phys. Chem. Lett., 6, 2959 (2015)

Z. F. Wang and Feng Liu. "Self-Assembled Si(111) Surface States: 2D Dirac Materials for THs Plasmonics", Phys. Rev. Lett., 115, 026803 (2015)

Jian Liu

Jian Liu*£¬Dezhang Li, Xinzijian Liu, Sci. China Chem. (Accepted)

Jian Liu*, Int. J. Quantum Chem., 115(11), 657 (2015) [Cover of the issue.]

Jian Liu*, J. Chem. Phys., 140, 224107 (2014)

Keh-Fei Liu

Lattice study of quark and glue momenta and angular momenta in the nucleon, M. Deka, T. Doi, Y.B. Yang, B. Chakraborty, S.J. Dong, T. Draper, M. Glatzmaier, M. Gong, H.W. Lin, K.F. Liu, et al. Phys. Rev. D91, 014505 (2015), [arXiv:1312.4816 [hep-lat]].

On the Momentum Dependence of the Flavor Structure of the Nucleon Sea, J.C. Peng, W.C. Chang, H.Y. Cheng, T.J. Hou, K.F. Liu and J.W. Qiu, Phys. Lett. B736, 411 (2014), [arXiv:1401.1705 [hep-ph]].

Meson Mass Decomposition from Lattice QCD, Y.B. Yang, Y. Chen, T. Draper, M. Gong, K.F. Liu, Z. Liu and J.P. Ma, Phys. Rev. D91, 074516 (2015), [arXiv:1405.4440 [hep-ph]].

Charm and strange quark masses and $f_{D_s}$ from overlap fermions, Y. Yang, Y. Chen, A. Alexandru, S.J. Dong, T. Draper, A. Li, K.F. Liu, Z. Liu, and M. Gong Phys. Rev. D92, 034517 (2015), [arXiv:1410.3343 [hep-lat]].

Revisiting Scalar Glueballs, H.Y. Cheng, C.K. Chua and K.F. Liu, Accepted for publication in Phys. Lett. B, [arXiv:1503.06827 [hep-ph]]. The Parton Orbital Angular Momentum: Status and Prospects, K.F. Liu and C. Lorce, Accepted for publication in European Physical Journal A, [arXiv:1508.00911 [hep-ph]].

Ping Liu

L. Yu, Y. Liu, F. Yang, J. Evans, J. A. Rodriguez, P. Liu, "CO oxidation on gold-supported Iron oxides: new insights into strong Oxide-Metal interactions", Journal of Physical Chemistry C 119 (2015) 16614-16622.

M. Porosoff, S. Kattel, W. Li, P. Liu, J.G. Chen, "Identifying trends and descriptors for selective CO2 conversion to CO over transition metal carbides", Chemical Communication 51 (2015) 6988-6991.

X. Yang, S. Kattel, S. D. Senanayake, J. A. Boscoboinik, X. Nie, J. Graciani, J. A. Rodriguez, P. Liu, D. J. Stacchiola1, J. G. Chen, "Low pressure CO2 hydrogenation to methanol over gold nanoparticles activated on a CeOx/TiO2 interface", Journal of the American Chemical Society 137 (2015) 10104-10107.

X. Yang, S. Kattel, X. Ke, K. Mudiyanselage, S. Senanayake, J. A. Rodriguez, P. Liu, D. J. Stacchiola, J. G. Chen, "Direct epoxidation of propylene over stabilized Cu+ surface sites on Ti modified Cu2O", Angewandte Chemie International Edition (Hot paper), DOI: 10.1002/anie.201504538. (cover art)

Yi-Hsin Liu

Yi-Hsin Liu, M. Hesse and M. Kuznetsova, Orientation of X lines in asymmetric magnetic reconnection- Mass ratio dependency, J. Geophys. Res., 120. doi:10.1002/2015JA021324

Steven Louie

M. Jain, J. Deslippe, G. Samsonidze, M.L. Cohen, J.R. Chelikowsky, and S.G. Louie, "Improved Quasiparticle Wave Functions and Mean Field for G0W0 calculations: Initialization with COHSEX Operator," Phys. Rev. B 90, 115148 (2014).

F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, F. H. da Jornada, J. Deslippe, C. Yang, J. Neaton, S. G. Louie, "Numerical Integration for Ab Initio Many-electron Self Energy Calculation within the GW Formalism," J. of Comp. Phys. 286, 1 (2015).

J. Lischner, T. Bazhirov, A. H. MacDonald, M. L. Cohen, and S. G. Louie, "First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide," Phys. Rev. B 91, 020502(R) (2015).

A. J. Bradley, M. M. Ugeda, F. H. da Jornada, D. Y. Qiu, W. Ruan, Y. Zhang, S. Wickenburg, A. Riss, J. Lu, S. K. Mo, Z. Hussain, Z. X. Shen, S. G. Louie, and M. F. Crommie, "Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe2 Nanostructures," Nano Lett. 15, 2594 (2015).

M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie, "Ab Initio Study of Hot Electrons in GaAs," Proceed. of the National Academy of Sciences 112, 5291 (2015).

J. Lischner, G. K. Palsson, D. Vigil-Fowler, S. Nemsak, J. Avila, M. C. Asensio, C. S. Fadley, and S. G. Louie, "Satellite Band Structure in Silicon Caused by Electron-Plasmon Coupling," Phys. Rev. B 91, 5113 (2015).

M. Bernardi, J. Mustafa, J. B. Neaton and S. G. Louie, "Theory and Computation of Hot Carriers Generated by Surface Plasmon Polaritons in Noble Metals," Nature Commun. 6, 7044 (2015). 10.1038/ncomms8044

T. Cao, Z. Li, and S. G. Louie, "Tunable Magnetism and Half-Metallicity in Hole-Doped Monolayer GaSe," Phys. Rev. Lett., 114, 236602 (2015).

L.Z. Tan, M. Orlita, M. Potemski, J. Palmer, C. Berger, W.A. de Heer, S.G. Louie, and G. Martinez, "SU(4) symmetry breaking revealed by magneto-optical spectroscopy in epitaxial graphene," Phys. Rev. B 91, 5122 (2015).

R.R. Cloke, T. Marangoi, G.D. Nguyen, T. Joshi, D.J. Rizzo, C. Bronner, T. Cao, S.G. Louie, M.F. Crommie, and F.R. Fischer, "Site-Specific Substitutional Boron Doping of Semiconducting Armchair Graphene Nanoribbons," J. of the Am. Chem. Soc 137, 8872 (2015).

S. Coh, M.L. Cohen, and S.G. Louie, "Large electron-phonon interactions from FeSe phonons in a monolayer," New J. of Phys. 17, 073027 (2015).

M. Shao, F. H. da Jornada, C. Yang, J. Deslippe, and S. G. Louie, "Structure Preserving Parallel Algorithms for Solving the Bethe-Salpeter Eigenvalue Problem," Linear Algebra and its Applications, in press (2015).

D. Y. Qiu, T. Cao, and S. G. Louie, "Nonanalyticity, valley quantum phases, and massless light-like exciton dispersion in monolayer transition metal dichalcogenides: Theory and first-principles calculations," Phys. Rev. Lett., in press (2015).

Walter Loveland

Gulzari L. Malli,"Relativistic effects for the reaction Sg + 6CO = Sg(CO)6: Prediction of the mean bond energ, atomization energy, and existence of the first organometallic transactinide superheavy hexacarbony Sg(CO)6", J.Chem.Phys. 142,064311 (2015).

W.Loveland,"Superheavy Carbonyls",Science, 345,1415(2014)

G.F.Bertsch,W.Loveland, W.Nazarewicz and P.Talou, " Benchmarking Nuclear Fission Theory", J.Phys.G;Nucl.Part.Phys. 42,0776-1 (2015)

R.Yanez and W.Loveland," Predicting the production of neutron-rich heavy nuclei in multinucleon transfer reactions using a semi-classical model including evaporation and fission competition, GRAZING-F", Phys.Rev.C 91, 044608 (2015).

Vyacheslav Lukin

P. K. Browning, S. Cardnell, M. Evans, F. Arese Lucini, V. S. Lukin, K. G. McClements, A. Stanier, "Two-fluid and magnetohydrodynamic modeling of magnetic reconnection in the MAST spherical tokamak and the solar corona," Plasma Physics and Controlled Fusion, in press (2015);

E. Lee, V. S. Lukin, M. G. Linton, "On flux rope stability and atmospheric stratification in models of coronal mass ejections triggered by flux emergence," Astronomy & Astrophysics 569, A94 (2014);

D. A. Schaffner, M. R. Brown, V. S. Lukin, "Temporal and spatial turbulent spectra of MHD plasma and an observation of variance anisotropy," ApJ 790, 126 (2014);

P. Browning, A. Stanier, G. Ashworth, K. G. McClements, V. S. Lukin, "Self-organization during spherical torus formation due to flux rope merging in the Mega-Ampere Spherical Tokamak," Plasma Physics and Controlled Fusion 56, 064009 (2014);

D. A. Schaffner, V. S. Lukin, A. Wan, M. R. Brown, "Turbulence analysis of an experimental flux rope plasma," Plasma Physics and Controlled Fusion 56, 064003 (2014).

Alenka Luzar

F. Moucka, D. Bratko, A. Luzar, Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study, J. Phys. Chem. C (2015), DOI: 10.1021/acs.jpcc.5b04725

F. Moucka, D. Bratko, A. Luzar, Electrolyte Pore/Solution Partitioning by Expanded Grand Canonical Ensemble Monte Carlo Simulation, J. Chem. Phys. 142, 124705 (2015).

D. Vanzo, D. Bratko, and A. Luzar Dynamic Control of Nanopore Wetting in Water and Saline Solutions under an Electric Field, J. Phys. Chem. B 119, 8890 (2015).

Joel Lynn

J. E. Lynn, J. Carlson, E. Epelbaum, S. Gandolfi, A. Gezerlis, A. Schwenk, "Quantum Monte Carlo calculations of light nuclei using chiral potentials", Phys. Rev. Lett. 113, 192501 (2014).

Hsi-Yen Ma

Boyle, J. S., S. A. Klein, D. D. Lucas, H.-Y. Ma, J. Tannahill, and S. Xie, 2015: The parametric sensitivity of CAM5's MJO. J. Geophys. Res. Atmos., 120, 1424–1444. doi: 10.1002/2014JD022507.

Klingaman, N. P. and coauthors including H.-Y. Ma, 2015: Vertical structure and physical processes of the Madden-Julian oscillation: Linking hindcast fidelity to simulated diabatic heating and moistening. J. Geophys. Res. Atmos., 120, 4690–4717,doi:10.1002/2014JD022374.

Jiang, X., and coauthors including H.-Y. Ma, 2015: Vertical structure and physical processes of the Madden-Julian oscillation: Exploring key model physics in climate simulations. J. Geophys. Res. Atmos., 120, 4718–4748, doi:10.1002/2014JD022375.

Paul Mackenzie

C.~DeTar and Song-Haeng Lee, Variational method for staggered fermions, arXiv:1411.4676 [hep-lat] Phys. Rev. D 91, 034504 (2015).

A.~Bazavov, C.~Bernard, C.M.~Bouchard, C.~DeTar, D.~Du, A.X.~El-Khadra, J.~Foley, E.D.~Freeland, E.~G\'amiz, Steven Gottlieb, U.M.~Heller, J.~Kim, J.~Komijani, A.S.~Kronfeld, J.~Laiho, L.~Levkova, P.B.~Mackenzie, E.T.~Neil, J.N.~Simone, R.L.~Sugar, D.~Toussaint, R.S.~Van de Water, R.~Zhou, (Fermilab Lattice and MILC Collaborations) Charmed and light pseudoscalar meson decay constants from four-flavor lattice QCD with physical light quarks, Phys. Rev. D 90, 074509 (2014), [arXiv:1407.3772].

Jon A.~Bailey, A.~Bazavov, C.~Bernard, C.M.~Bouchard, C.~DeTar, Daping Du, A.X.~El-Khadra, E.D.~Freeland, E.~G\'amiz, Steven Gottlieb, U.M.~Heller, A.S.~Kronfeld, J.~Laiho, L.~Levkova, Yuzhi Liu, E.~Lunghi, P.B.~Mackenzie, Y.~Meurice, E.~Neil, Si-Wei Qiu, J.N.~Simone, R.L.~Sugar, D.~Toussaint, R.S.~Van de Water and Ran Zhou, (Fermilab Lattice and MILC Collaborations) $B\to\pi\ell\ell$ form factors for new-physics searches from lattice QCD, to be published in Phys. Rev. Lett., [arXiv:1507.01618].

Derrick Mancini

Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures to Study the Effect of Grafting density (To be submitted to Nano Letters) Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, Subramanian K.R.S. Sankaranarayanan, Wei Jiang

Effect of Grafting Density on the Vibrational Spectra of Water (To be submitted to ACS Nano) Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, Subramanian K.R.S. Sankaranarayanan, Wei Jiang

Non-equilibrium Effects Evidenced by Vibrational Spectra During Coil-to-Globule Transition in Poly(N-isopropylacrylamide) Subjected to Ultrafast Heating-Cooling Cycle Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan and Derrick C. Mancini. Soft Matter, 2014, 10, 1462. (Impact Factor: 4.151) Journal Back Cover: DOI: 10.1039/C4SM90020K

Meso-scale Simulations of Poly (N-isopropylacrylamide) Grafted Architectures Sanket A Deshmukh, Ganesh Kamath, Derrick C Mancini, Subramanian KRS Sankaranarayanan, Wei Jiang MRS Proceedings, 2014, mrsf13-1619-a03-05

Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly (N-isopropylacrylamide) MRS Proceedings, 2014, mrsf13-1622-e02-08

Steven Manson

"Model potentials for a C60 shell." A. S. Baltenkov, S. T. Manson and A. Z Msezane, Proceedings of Dynamic Systems and Applications (in press).

"Photoabsorption studies of some closed-shell ions in the La isonuclear sequence," S. Kalyadan, H. R. Varma, P. C. Deshmukh, J. T. Costello, P. Hayden and S. T. Manson, Phys. Rev. A 91, 053422-1-8 (2015).

"Photoionization of Endohedral Atoms: Molecular and Interchannel Coupling Effects" A. Ponzi, P. Decleva and S. T. Manson, Phys. Rev. A 92, 023405-1-7 (2015).

"Jellium Model Potentials for the C60 Molecule and the Photoionization of Endohedral Atoms, A@C60," A. S. Baltenkov, S. T. Manson S. T. and A. Z. Msezane, J. Phys. B 48, 185103 (2015).

Chris Marianetti

R. Wang et al., Phys. Rev. B 90, 165125 (2014)

H. Park et al., Phys. Rev. B 90, 235103 (2014)

M. Kornbluth et al., Phys. Rev. Lett. 114, 226102 (2015).

H. Park et al., Phys. Rev. B 92, 035146 (2015).

Noa Marom

N. Marom, T. Korzdorfer, X. Ren, A. Tkatchenko, and J. R. Chelikowsky "Size Effects in the Interface Level Alignment Of Dye-Sensitized TiO2 Clusters", J. Phys. Chem. Lett. 5 2395 (2014).

X. Ren, N. Marom, F. Caruso, M. Scheffler, and P. Rinke "Beyond the GW Approximation: a Second-Order Screened Exchange Correction", Phys. Rev. B 92, 081104(R) (2015).

Artem Masunov

Nayyar,* I. H.; Masunov,+ A. E. "Two-Photon Absorption Spectra Predicted by Semiempirical Methods" J. Computational and Theoretical Nanoscience, 11 (10), 2208-2220, 2014

Bashmakova, N. V.; Shaydyuk, Ye. O.; Levchenko, S. M.; Masunov, A. E.; Przhonska, O. V.; Bricks, J. L.; Kachkovsky, O. D.; Slominsky, Yu L.; Piryatinski, Yu P.; Belfield, K. D.; Bondar,+ M. V. "Design and Electronic Structure of New Styryl Dye Bases: Steady-State and Time-Resolved Spectroscopic Studies." J. Phys. Chem. A, 118 (25), 4502-4509, 2014

Croitor, L.; Coropceanu, E. B.; Masunov,+ A. E.; Rivera-Jacquez,* H. J.; Siminel, A. V.; Fonari,+ M. S. "Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands" J. Phys. Chem. C, 118 (17), 9217-9227, 2014

Artem Masunov

E.J. Alred, E.G. Scheele, W. M. Berhanu, and U.H.E. Hansmann, Comparative Stability Analysis Of D23N Mutated Aβ, TASK Quarterly, 18 (2014) 365- 371.

E.J. Alred, M. Phillips, W.M. Berhanu and U.H.E. Hansmann, On the lack of polymorphism in Aβ-peptide aggregates. Protein Science, 24 (2015) 923.

W.M. Berhanu and U.H.E. Hansmann, Stability of Amyloid Oligomers, in: T. Karabencheva-Christova (ed.), Advances in Protein Chemistry and Structural Biology - Bimolecular Modeling and Simulations,vol. 96, Academic Press, London, GB, (2014), p. 113 - 141.

Melnic, E.; Coropceanu, E. B.; Kulikova, O. V.; Siminel, A. V.; Anderson,* D.; Rivera-Jacquez,* H. J.; Masunov, A. E.; Fonari,+ M. S.; Kravtsov, V. C. “Robust Packing Patterns and Luminescence Quenching in Mononuclear Cu(II) (phen)(2) Sulfates.” J. Phys. Chem. C, 118(51), 30087-30100, 2014

Crotty,* A. M.; Gizzi,* A. N.; Rivera-Jacquez,* H.; Masunov,+ A. E.; ; Hu, Z. J.; Geldmeier, J. A.; Gesquere,+ A. J. "Molecular Packing in Organic Solar Cell Materials: Insights from the Emission Lineshapes of P3HT/PCBM Polymer Blend Nanoparticles" J. Phys. Chem. C, 118 (34), 19975-19984, 2014

Melnic, E.; Coropceanu, E. B.; Kulikova, O. V.; Siminel, A. V.; Anderson,* D.; Rivera-Jacquez,* H. J.; Masunov, A. E.; Fonari,+ M. S.; Kravtsov, V. C. “Robust Packing Patterns and Luminescence Quenching in Mononuclear Cu(II)(phen)(2) Sulfates.” J. Phys. Chem. C, 118(51), 30087-30100, 2014 Dec (IF=4.84)

Croitor, L.; Coropceanu, E. B.; Masunov, A. E.; Rivera-Jacquez,* H. J.; Siminel, A. V.; Zelentsov, V. I.; Datsko, T. Y.; Fonari,+ M. S. "Polymeric Luminescent Zn(II) and Cd(II) Dicarboxylates Decorated by Oxime Ligands: Tuning the Dimensionality and Adsorption Capacity." Crystal Growth and Design, 14 (8), 3935-3948, 2014 Aug (IF=4.56)

Croitor, L.; Coropceanu, E. B.; Masunov,+ A. E.; Rivera-Jacquez,* H. J.; Siminel, A. V.; Fonari,+ M. S. "Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands" J. Phys. Chem. C, 118 (17), 9217-9227, 2014 (IF=4.84)

Manos Mavrikakis

L. Zhang, L. T. Roling, X. Wang, M. Vara, M. Chi, J. Liu, S. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, and Y. Xia, "Platinum-based nanocages with subnanometer-thick walls and well-defined, controllable facets", Science 349, 412 (2015).

P. Matyba, A. Carr, C. Chen, D. L. Miller, G. Peng, S. Mathias, M. Mavrikakis, D. S. Dessau, M. W. Keller, H. C. Kapteyn, and M. Murnane, "Controlling the electronic structure of graphene using surface-adsorbate interactions", Physical Review B 92, 041407(R) (2015).

S. Choi, J. A. Herron, J. Scaranto, H. Huang, Y. Wang, X. Xia, T. Lv, J. Park, H. Peng, M. Mavrikakis, and Y. Xia, "A Comprehensive Study of Formic Acid Oxidation on Palladium Nanocrystals with Different Types of Facets and Twin Defects", ChemCatChem 7, 2077 (2015).

J. A. Herron, P. Ferrin and M. Mavrikakis, "Electrocatalytic Oxidation of Ammonia on Transition-Metal Surfaces: A First-Principles Study", Journal of Physical Chemistry C 119, 14692 (2015).

X. Wang, S. Choi, L. T. Roling, M. Luo, C. Ma, L. Zhang, M. Chi, J. Liu, Z. Xie, J. A. Herron, M. Mavrikakis, and Y. Xia, "Palladium-platinum core-shell icosahedra with substantially enhanced activity and durability towards oxygen reduction", Nature Communications 6, 7594 (2015).

J. Park, L. Zhang, S. Choi, L. T. Roling, N. Lu, J. A. Herron, S. Xie, J. Wang, M. J. Kim, M. Mavrikakis and Y. Xia, "Atomic Layer-by-Layer Deposition of Platinum on Palladium Octahedra for Enhanced Catalysts toward the Oxygen Reduction Reaction", ACS Nano 9, 2635 (2015).

M. Cattelan, G. W. Peng, E. Cavaliere, L. Artiglia, A. Barinov, L. T. Roling, M. Favaro, I. Pis, S. Nappini, E. Magnano, F. Bondino, L. Gavioli, S. Agnoli, M. Mavrikakis and G. Granozzi, "The nature of the Fe-graphene interface at the nanometer level", Nanoscale 7, 2450 (2015).

J. A. Herron , J. Scaranto , P. Ferrin , S. Li , and M. Mavrikakis, "Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study", ACS Catalysis 4, 4434 (2014).

M. Yang, S. Li, Y. Wang, J. A. Herron, Y. Xu, L. F. Allard, S. Lee, J. Huang, M. Mavrikakis, and M. Flytzani-Stephanopoulos, "Catalytically active Au-O(OH)x- species stabilized by alkali ions on zeolites and mesoporous oxides", Science 346, 1498 (2014).

J. A. Herron, P. Ferrin, M. Mavrikakis, "First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces", Journal of Physical Chemistry C 118, 24199 (2014). Highlighted on the journal cover.

C. A. Farberow, J. A. Dumesic, M. Mavrikakis, "Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)", ACS Catalysis 4, 3307 (2014).

L. R. Merte, R. Bechstein, G. Peng, F. Rieboldt, C. A. Farberow, H. Zeuthen, J. Knudsen, E. Laegsgaard, S. Wendt, M. Mavrikakis, F. Besenbacher, "Water Clustering on Nanostructured Iron Oxide Films", Nature Communications 5, 4193 (2014).

Y. Santiago-Rodriguez, J. A. Herron, M. C. Curet-Arana, M. Mavrikakis, "Atomic and Molecular Adsorption on Au(111)", Surface Science 627, 57 (2014).

S. Xie, S.-I. Choi, N. Lu, L. T. Roling, J. A. Herron, L. Zhang, J. Park, J. Wang, M. J. Kim, Z. Xie, M. Mavrikakis, Y. Xia, "Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability toward Oxygen Reduction", Nano Letters 14, 3570 (2014).

Harley McAdams

M AlQuraishi, G Koytiger, A Jenney, G MacBeath, PK Sorger, A multiscale statistical mechanical framework integrates biophysical and genomic data to assemble cancer networks, Nature Genetics 46 (12), 1363-1371

Julie McClean

Li, L., J.L. McClean, A.J. Miller, I. Eisenman, M.C. Hendershott, and C.A. Papadopoulos, Seasonal Cycle of sea ice in the Bering Sea: thermodynamic and dynamic controls from a global coupled eddying ocean/sea ice simulation, Ocean Modelling, 84:51-66, 2014.

C. William McCurdy

D. J. Haxton and C. W. McCurdy, "Ultrafast population transfer to excited valence levels of a molecule driven by x-ray pulses," Phys. Rev. A 90, 053426 (2014).

F. L. Yip, C. W. McCurdy and T. N. Rescigno, “Hybrid Gaussian-discrete variable representation for one- and two-active electron continuum calculations in molecules”, Phys. Rev. A 90, 063421 (2014).

D. J. Haxton, K. V. Lawler, and C. W. McCurdy, "Qualitative failure of a multiconfiguration method in prolate spheroidal coordinates in calculating dissociative photoionization of H2+," Phys.Rev. A 91, 062502 (2015).

D. J. Haxton and C. W. McCurdy, "Two methods for restricted configuration spaces within the multiconfiguration time-dependent Hartree-Fock method," Phys. Rev. A 91, 012509 (2015).

T. N. Rescigno, C. S. Trevisan and C. W. McCurdy, “Tracking hole localization in K -shell and core-valence-excited acetylene photoionization via body-frame photoelectron angular distributions”, Phys. Rev. A 91, 023429 (2015).

Greg McFarquhar

Um, J. and G. M. McFarquhar, 2015a: Formation of atmospheric halos and applicability of geometric optics for calculating single-scattering properties of hexagonal ice crystals: Impacts of aspect ratio and ice crystal size. J. Quant. Spectrosc. Radiat. Transfer, 165, 134-152.

Gerald Meehl

Baker, A. H., etal., 2015: A new ensemble-based consistency test for the Community Earth System Model, Geosci. Model Dev. Discuss., 8, 3823-3859. http://dx.doi.org/10.5194/gmdd-8-3823-2015

Branstator, G. 2014: Long-Lived Response of the Midlatitude Circulation and Storm Tracks to Pulses of Tropical Heating. J. Climate, 27, 8809???8826. http://dx.doi.org/10.1175/JCLI-D-14-00312.1

Han, W., G. A. Meehl, A. Hu, etal. 2014: Intensification of decadal and multi-decadal sea level variability in the western tropical Pacific during recent decades. Climate Dynamics, 43, 1357-1379. http://dx.doi.org/10.1007/s00382-013-1951-1

Hu, A., G. A. Meehl, W. Han, B. Otto-Bliesner, A. Abe-Ouchi, N. Rosenbloom, 2015, Effects of the Bering Strait closure on AMOC and global climate under different background climates. Progress in Oceanography, 132, 174-196. http://dx.doi.org/10.1016/j.pocean.2014.02.004

Karspeck, A., S. Yeager, G. Danabasoglu, and H. Teng, 2015: An evaluation of experimental decadal predictions using CCSM4. Climate Dynamics, 44, 907-923. http://dx.doi.org/10.1007/s00382-014-2212-7

Kleidon, A., B. Kravitz, and M. Renner, 2015: The hydrological sensitivity to global warming and solar geoengineering derived from thermodynamic constraints. Geophysical Research Letters, 42, 138-144. http://dx.doi.org/10.1002/2014GL062589

Kopp, R.E., B.P. Horton, A.C. Kemp, and C. Tebaldi, 2015: Past and future sea-level rise along the coast of North Carolina, USA. Climatic Change, 27 June 2015. http://dx.doi.org/10.1007/s10584-015-1451-x

Liu, W. and A. Hu, 2015: The role of the PMOC in modulating the deglacial shift of the ITCZ. Climate Dynamics, published online 24 February 2015. http://dx.doi.org/10.1007/s00382-015-2520-6

Lu, J., A. Hu, and Z. Zeng, 2014: On the possible interaction between internal climate variability and forced climate change. Geophys. Res. Lett., 41, 2962-2970. http://dx.doi.org/10.1002/2014GL059908

Meehl, G.A., J.M. Arblaster, and C.T.Y. Chung, 2015: Disappearance of the southeast U.S. ???warming hole??? with the late-1990s transition of the Interdecadal Pacific Oscillation. Geophys. Res. Lett., 42, 16 July 2015, 5564-5570. http://dx.doi.org/10.1002/2015GL064586

Meehl, G.A. and H. Teng, 2014: Regional precipitation predictions for the mid-1970s shift and early-2000s hiatus. Geophys. Res. Lett., 40, 16 November 2014, 7658-7665. http://dx.doi.org/10.1002/2014GL061778

Meehl G.A., H. Teng and J.M. Arblaster, 2014: Climate model simulations of the observed early-2000s hiatus of global warming. Nature Climate Change, 4, 898-902. http://dx.doi.org/10.1038/nclimate2357

Sejas, S. A., M. Cai, A. Hu, G. A. Meehl, W. Washington, P. C. Taylor, 2014: Individual Feedback Contributions to the Seasonality of Surface Warming, J. Climate, 27, 5653-5669, http://dx.doi.org/10.1175/JCLI-D-13-00658.1

Tebaldi C., B.C. O???Neill, and J.F. Lamarque, 2015: Sensitivity of regional climate to global temperature and forcing. Environmental Research Letters, 10, 2 July 2015. http://dx.doi.org/10.1088/1748-9326/10/7/074001

Teng, H. and G. Branstator, 2015: Connections between heat waves and circumglobal teleconnection patterns in the Northern Hemisphere. Patterns of Climate Extremes: Trends and Mechanisms, in press.

Xu, Y. and S.-P. Xie, 2015: Ocean mediation of tropospheric response to reflecting and absorbing aerosols. Atmos. Chem. Phys., 15, 5827-5833. http://dx.doi.org/10.5194/acp-15-5827-2015

Yeager, S., et al., 2015: Predicted growth of Atlantic sea-ice in the coming decadal. Geophys. Res. Lett., in press.

Yu, X., etal., 2015: Impacts, effectiveness and regional inequalities of the GeoMIP G1 to G4 solar radiation management scenarios. Global and Planetary Change, 129, 10-22. http://dx.doi.org/10.1016/j.gloplacha.2015.02.010

Donghai Mei

Wang, Y. G., Mei, D., Glezakou, V. A., Li, J., and Rousseau, R. “Dynamic Formation of Single-atom Catalytic Active Sites on Ceria-supported Gold Nanoparticles”, Nature Communications, 6, 6511 (2015)

Mei, D., Glezakou, V. A., Lebarbier, V. M., Kovarik, L., Wan, H. Y., Albrecht, K. O., Rousseau, R., Dagle, R. A. “Highly Active and Stable MgAl2O4-supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study”, Journal of Catalysis, 316, 11-23. (2014)

Vincent Meunier

First Principles Approach for Energy Level Alignment at Aqueous Semiconductor Interfaces, N. Kharche, J. T. Muckerman, and M. S. Hybertsen, Physical Review Letters 113, 176802 (2014)

Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and GaN/ZnO alloy, N. Kharche, M. S. Hybertsen, J. T. Muckerman, Physical Chemistry Chemical Physics, 12, 12057 (2014)

Photoinduced Water Oxidation at the Aqueous GaN (10(1)over-bar0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step, M. Z. Ertem, N. Kharche, V. S. Batista, M. S. Hybertsen, J. C. Tully, and J. T. Muckerman, ACS Catalysis 5, 2317 (2015)

Yannick Meurice

Alan Denbleyker, Yuzhi Liu, Y. Meurice, M.P. Qin, T. Xiang, Z.Y. Xie, J.F. Yu, Haiyuan Zou, Controlling sign problems in spin models using tensor renormalization, arXiv:1309.6623, Phys. Rev. D89 016008 (2014);

David Mikkelsen

H Arnichand, et al., “Quasicoherent modes and electron-driven turbulence”, Nucl. Fusion 54 (2014) 123017.

H Arnichand, et al., “Discriminating the Trapped Electron Modes contribution in density fluctuation spectra”, Nucl. Fusion 55 (2015) 093021.

C. Bourdelle ,et al ., “L to H mode transition : dependencies of the temperature threshold”, Nucl. Fusion 55 (2015) 073015 .

B. J. Faber, et al., “Gyrokinetic studies of trapped electron mode turbulence in the Helically Symmetric eXperiment stellarator”, Phys. Plasmas 22 (2015) 072305.

D. R. Mikkelsen, et al., “Verification of gyrokinetic microstability codes with an LHD configuration”, Phys. Plasmas 21 (2014) 112305.

D.R. Mikkelsen, et al., “Multispecies density peaking in gyrokinetic turbulence simulations of low collisionality Alcator C-Mod plasmas”, Phys. Plasmas 22 (2015) 062301.

Burkhard Militzer

K. P. Driver and B. Militzer, First-principles simulations and shock Hugoniot calculations of warm dense neon, Phys. Rev. B 91, 04510 (2015).

Thomas Miller

M. A. Webb and T. F. Miller III. "Position-specific and clumped stable isotope studies: Comparison of the Urey and path-integral approaches for carbon dioxide, nitrous oxide, methane, and propane" J. Phys. Chem. A, 118, 467 (2014).

A. R. Menzeleev, F. Bell, and T. F. Miller III. "Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions" J. Chem. Phys., 140, 064103 (2014).

J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III. "Accurate and systematically improvable density functional theory embedding for correlated wavefunctions" J. Chem. Phys., 140, 18A507 (2014).

C. Y. Wang and T. F. Miller III. "Allosteric response and substrate sensitivity in peptide binding of the signal recognition particle" J. Biol. Chem., 289, 30868 (2014).

T. A. Barnes, J. W. Kaminski, O. Borodin and T. F. Miller III. "Ab initio characterization of the electrochemical stability and solvation properties of condensed-phase ethylene carbonate and dimethyl carbonate mixtures" J. Phys. Chem. C, 119, 3865 (2015). (Feature Article)

Kretchmer JS and Miller TF. �Tipping the balance between concerted versus sequential proton-coupled electron transfer.� Inorg. Chem., in press.

Webb MA, Savoie BM, Wang ZG, and Miller TF. �Chemically specific dynamic bond percolation model for ion transport in polymer electrolytes.� Macromolecules, in press.

William Miller

W. H. Miller and S. J. Cotton, Communication: Note on Detailed Balance in Symmetrical Quasi-Classical Models for Electronically Non-Adiabatic Dynamics, J. Chem. Phys. 142, 131103 (2015).

S. J. Cotton and W. H. Miller, A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.5b05906 (Publication Date (Web): August 24, 2015).

Andrew Millis

"Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen)2(NCS)2" Jia Chen, Andrew J. Millis, and Chris A. Marianetti Phys. Rev. B 91, 241111(R) Published 19 June 2015

Lubos Mitas

A. Ambrosetti, P.L. Silvestrelli, F. Pederiva, L. Mitas and F. Toigo, Repulsive atomic Fermi gas with Rashba spin-orbit coupling: a quantum Monte Carlo study, Phys. Rev. A bf 91, 053622 (2015)

K. M. Rasch, and L. Mitas, Fixed-node diffusion Monte Carlo method for lithium systems, Phys. Rev. B 92, 045122 (2015)

Jason Montgomery

Alfred J. Baca, Joshua Baca, Jason M. Montgomery, Lee R. Cambrea, Peter Funcheon, Linda Johnson, Mark Moran, and Dan Connor, "Mosaic-like Silver Nanobowl Plasmonic Crystals as Highly Active Surface-Enhanced Raman Scattering Substrates", J. Phys. Chem. C, 2015, 119 (31), pp 17790–17799

Juliana Morbec

Juliana M. Morbec, Ieva Narkeviciute, Thomas F. Jaramillo, and Giulia Galli. Optoelectronic properties of Ta3N5: A joint theoretical and experimental study. Phys. Rev. B 90, 155204 (2014).

Warren Mori

X. Xu et al., "Exact phase space matching for staging plasma and traditional accelerator components using longitudinally tailored plasma profiles", arXiv preprint arXiv:1411.4386 (2014).

N Lemos, J L Martins, F S Tsung, J L Shaw, K A Marsh, F Albert, B B Pollock and C Joshi, "Self-modulated laser wakefield accelerators as x-ray sources", submitted to PPCF, (2015)

J. Vieira, et al, "Amplification and generation of ultra-intense twisted laser pulses via stimulated Raman scattering", submitted to Nature Communications (2015).

J L Shaw, N Lemos, K A Marsh, F S Tsung, W B Mori and C Joshi, "Estimation of direct laser acceleration in laser wakefield accelerators using particle-in-cell simulations." submitted to Plasma Physics and Controlled Fusion. L.D.Amorim, et al, to be submitted to Physical Review Letters (2015)

George Moridis

Reagan, M.T., G.J. Moridis, J.N. Johnson, L. Pan, C.M. Freeman, K.L. Boyle, N.D. Keen and J. Husebo, Field-Scale Simulation of Production From Oceanic Gas Hydrate Deposits, Transport In Porous Media, 108, 151-169, 2015 (doi: 10.1007/s11242-014-0330-7).

James Morris

D. Wu, J. R. Morris and T. G. Nieh, “Effect of tip radius on the incipient plasticity of chromium studied by nanoindentation,” Scripta Mat. 94, 52-55 (2015).

M. Claudia Troparevsky, James R. Morris, Paul R. C. Kent, Andrew R. Lupini, and G. Malcolm Stocks, “Criteria for predicting the formation of single- phase high-entropy alloys,” Phys. Rev. X 5, 011041 (2015).

John Moulton

Garimella, R.V., Perkins, W.A., Buksas, M.W., Berndt, M. Lipnikov, K., Coon, E., Moulton, J.D. and Painter, S.L. "Mesh Infrastructure for Coupled Multiprocess Geophysical Simulations," Procedia Engineering, 82:34?45, 2014.

Freedman V. L., X. Chen, S. A. Finsterle, M. D. Freshley, et al., "A high-performance workflow system for subsurface simulation." Environmental Modelling & Software 55:176-189. doi:10.1016/j.envsoft.2014.01.030, 2014.

Alfred Msezane

"Off-center effect on the photoabsorption spectra of encapsulated Xe atoms", Zhifan Chen and Alfred Z. Msezane, Phys. Rev. A 89, 025401 (2014)

"General properties of phase diagrams of heavy-fermion metals", V.R. Shaginyan, A.Z. Msezane, K.G. Popov, G.S. Japaridze and V.A. Khodel, EPL (European Phys. Letters) 106, 37001 (2014)

"Near-threshold electron elastic scattering cross sections for Ta, W, Re, Mo, Tc and Rh atoms: Determination of electron affinities and Ramsauer-Townsend minima", Zineb Felfli, Alfred Msezane, and Dmitri Sokolovski, Journal of Physics: Conference Series 488, 042019 (2014)

"Photoabsorption spectra of Xe atoms encapsulated inside fullerenes", Zhifan Chen and Alfred Z Msezane, Eur. Phys. J. D 69, 88 (2015)

"Heavy fermion spin liquid in herbertsmithite", V.R. Shaginyan, M.Ya. Amusia, A.Z. Msezane, K.G. Popov, V.A. Stephanovich, Phys. Lett. A 379, 2092-2096 (2015)

"Jellium Model Potentials for the C60 Molecule and the Photoionization of Endohedral Atoms, A@C60", Baltenkov, Arkadiy; Manson, Steven; Msezane, Alfred, J. Phys. B: At. Mol. Opt. Phys. 48 185103 (2015)

Jeffrey Neaton

L. Zhou, Q. Yan, A. Shinde, D. Guevarra, P. F. Newhouse, N. Becerra-Stasiewicz, S. M. Chapman, J. A. Haber, J. B. Neaton, J. M. Gregoire, "High Throughput Discovery of Solar Fuels Photoanodes in the CuO-V2O5 System," Adv. Energy Mat., in press (2015).

L. M. Schoop, L. S. Xie, R. Chen, Q. D. Gibson, S. H. Lapidus, I. Kimchi, M. Hirschberger, N. Haldolaarachchige, M. N. Ali, C. A. Belvin, T. Liang, J. B. Neaton, N. P. Ong, A. Vishwanath, and R. J. Cava, "Dirac metal to topological metal transition at a structural phase change in Au2Pb and prediction of Z2 topology for the superconductor," Phys. Rev. B 91, 214517 (2015).

M. Bernardi, J. Mustafa, J. B. Neaton, and S. G. Louie, "Theory and computation of hot carriers generated by surface plasmon polaritons in noble metals," Nature Commun. 6, 7044 (2015).

B. Capozzi, J. Xia, O. Adak, E. J. Dell, Z.-F. Liu, J. C. Taylor, J. B. Neaton, L. M. Campos, and L. Venkataraman, "Single-molecule diodes with high rectification ratios through environmental control," Nature Nanotechnol. 10, 522 (2015).

M. Bernardi, D. Vigil-Fowler, C. S. Ong, J. B. Neaton, and S. G. Louie, "Ab initio study of hot electrons in GaAs," Proc. Natl. Acad. Sci. 112, 5291 (2015).

D. A. Egger, Z.-F. Liu, J. B. Neaton, and L. Kronik, "Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory," Nano Lett. 15, 2448 (2015).

T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, "Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks," Nature 519, 303 (2015).

Q. Yan, G. Li, P. F. Newhouse, J. Yu, K. A. Persson, J. M. Gregoire, and J. B. Neaton, "Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting," Adv. Energy Mater. 5, 1401840 (2015).

J. Yu, Q. Yan, W. Chen, A. Jain, J. B. Neaton, and K. A. Persson, "First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen-evolution photocatalyst," Chem. Commun. 51, 2867 (2015).

P. B. Coto, S. Sharifzadeh, J. B. Neaton, and M. Thoss, "The low-lying electronic excited states of pentacene oligomers: A comparative electronic structure study in the context of singlet fission," J. Chem. Theory Comput. 11, 147 (2015).

K. Lee, J. D. Howe, L.-C. Lin, B. Smit, and J. B. Neaton, "Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design," Chem. Mater. 27, 668 (2015).

S. Sharifzadeh, C. Y. Wong, H. Wu, B. L. Cotts, L. Kronik, N. S. Ginsberg, and J. B. Neaton, "Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene," Adv. Funct. Mater. 25, 2038 (2015).

Z.-F. Liu and J. B. Neaton, "Communication: Energy-dependent resonance broadening in symmetric and asymmetric molecular junctions from an ab initio non-equilibrium Green's function approach," J. Chem. Phys. 141, 131104 (2014).

Brian Nelson

C. Hansen, B. Victor, K. Morgan, T. Jarboe, A. Hossack, G. Marklin, B. Nelson and D. Sutherland. Numerical studies and metric development for validation of magnetohydrodynamic models on the HIT-SI experiment. Physics of Plasmas, 22, 056105, 2015.

C. Hansen, B. Victor, C. Akcay, G. Marklin and T. Jarboe. Simulation of injector dynamics during steady inductive helicity injection current drive in the HIT-SI experiment. Physics of Plasmas, 22, 042505, 2015.

Numerical studies and metric development for validation of magnetohydrodynamic models on the HIT-SI experiment. C. Hansen, B. Victor, K. Morgan, T. Jarboe, A. Hossack, G. Marklin, B. A. Nelson1, and D. Sutherland. Phys. Plasmas 22, 056105 (2015)

Simulation of injector dynamics during steady inductive helicity injection current drive in the HIT-SI experiment. C. Hansen, G. Marklin, B. Victor, C. Akcay, T. Jarboe. Phys. Plasmas 22, 042505 (2015)

Development of validation metrics using biorthogonal decomposition for the comparison of magnetic field measurements. B.S. Victor, C. Akcay, C.J. Hansen, T.R. Jarboe, B.A. Nelson, K.D. Morgan. Plasma Physics and Controlled Fusion, Volume 57, Number 4. (2015).

David Newman

J. N. Leboeuf, V. K. Decyk, D. E. Newman, and R. Sanchez, “Implementation of 2D domain decomposition in the UCAN gyrokinetic particle-in-cell code and resulting performance of UCAN2”, accepted for publication, Communications in Computational Physics, July 2015.

Gregory Newman

Lindsey N. J. and Newman G. A., 2014 Improved workflow for 3D inverse modeling of magnetotelluroic data: Examples from fivegeothermal systems Geothermics, 53, 527-532.

Um E. S., Commer M. Newman G. A. and Hoversten G. M., 2015, Finite element modeling of transientelectromagnetic fields near steel-cased wwells: Geophysical Journal International, 202 901-913.

Rosenkjaer G. K., Gasperikova E., Newman G. A., Arnason K,m and Lindsey N. J., 2015 Comparisons of 3D MT inversions for Geothermal Exploration: Case studies for Krqafla and Hengill Geothermal systems in Iceland: Geothermics in Press.

Gasperikova E., Rosenkjaer G. K., Newman G. A., Arnason K., and Lindsey N. J., 2015, Reisitivity characterization of the Krafla and Hengill geothermal fields through 3D MT inverse modeling:

Geothermics In Press Lindsey N. J. and Newman G. A., 2015, 3D full-tensor MT analysis of the Coso Geothermal field: To be submitted Geophysical Journal International

Petrov P. and Newman G. A., 2015, Three Dimensiional multi step inversion workflow for long offset elastic wavefield data in the Fourier domain: submitted Geophysical Prospecting

Cho-Kuen Ng

Binping Xiao, Luis Alberty, Sergey Belomestnykh, Ilan Ben-Zvi, Rama Calaga, Chris Cullen, Ofelia Capatina, Lee Hammons, Zenghai Li, Carlos Marques, John Skaritka, Silvia Verdus-Andres, and Qiong Wu, Prototyping, and Testing of a Compact Superconducting Double Quarter Wave Crab Cavity, Phys. Rev. ST Accel. Beams 18, 041004.

Chen Xu and Sami Tantawi, Conceptual Design of an Ideal Variable Coupler For Superconducting Radiofrequency 1.3GHz Cavities, submitted to Phys. Rev. ST Accel. Beams.

Chen Xu, Juwen Wang and Sami Tantawi, New SLED 3 system for Multi-mega Watt RF compressor, submitted to Phys. Rev. ST Accel. Beams.

M. Santana, A. Leitner, C. Xu, L. Ge, Z. Li, C. Adolphsen, M. Ross, and M. Carrasco, Studies of Radiation Fields of LCLS-II Super Conducting Radio Frequency Cavities, submitted to International Journal of Modern Physics: Conference Series.

Esmond Ng

Erik Saule, Hasan Metin Aktulga, Chao Yang, Esmond Ng, Umit V. Catalyurek, "An Out-of-Core Task- based Middleware for Data-Intensive Scientific Computing", in Handbook on Data Centers, Eds, Samee Ullah Khan and Albert Y. Zomaya, Springer, 2015.

James P. Vary, Pieter Maris, Hugh Potter, Mark A. Caprio, Robin Smith, Sven Binder, Angelo Calci, Sebastian Fischer, Joachim Langhammer, Robert Roth, Hasan Metin Aktulga, Esmond Ng, Chao Yang, Dossay Oryspayev, Masha Sosonkina, Erik Saule and Umit Catalyurek, "Ab Initio No Core Shell Model - Recent Results and Further Prospects", Proceedings, Nuclear Theory in the Supercomputing Era - 2014, to appear.

P. Sao, X. Liu, R. Vuduc, and X.S. Li, “A Sparse Direct Solver for Distributed Memory Xeon Phi-accelerated Systems”, IPDPS 2015, May 25-29, 2015, Hyderabad, India.

F.-H. Rouet, X.S. Li, and P. Ghysels, “A distributed-memory package for dense hierarchically semi- separable matrix computations using randomization”, ACM Trans. Math. Software, December, 2014. (in review).

P. Ghysels, X.S. Li, F.-H Rouet, S. Williams, and A. Nopov, “An efficient multi-core implementation of a novel HSS-structured multifrontal solver using randomized sampling”, SISC Special Issue on CSE 2015. (in review).

Tezaur, I., M. Perego, A. Salinger, R. Tuminaro, and S. Price. 2015. Albany/FELIX: a parallel, scalable and robust, finite element, first-order Stokes approximation ice sheet solver built for advanced analysis, Geophys. Model Devel., 8, doi:10.5194/gmd-8-1197-2015.

Tezaur, I., R. Tuminaro, M. Perego, A. Salinger, S. Price, 2015: On the scalability of the Albany/FELIX first-order Stokes approximation ice sheet solver for large-scale simulations of the Greenland and Antarctic ice sheets", Numerical and Computational Developments to Advance Multiscale Earth System Models (MSESM)/International Conference on Computational Science (ICCS15), Reykjavik, Iceland.

Zou, X., K. Wu, D. A. Boyuka, D. F. Martin, S. Byna, Houjun, K. Bansal, T. J. Ligocki, H. Johansen, and N. F. Samatova, 2015: "Parallel In Situ Detection of Connected Components Adaptive Mesh Refinement Data", Proceedings of the Cluster, Cloud and Grid Computing (CCGrid) 2015, 2015.

Cornford, S, D. F. Martin, A. J. Payne, E. G. Ng, A. M. Le Brocq, R. M. Gladstone, T. L. Edwards, S. R. Shannon, C. Agosta, M. R. van den Broeke, H. H. Hellmer, G. Krinner, S. R. M. Ligtenberg, R. Timmermann, and D. G. Vaughan, 2015. Century-scale simulations of the response of the West Antarctic Ice Sheet to a warming climate, The Cryosphere, 9, 1579-1600

Michael Notaro

Wang, F., M. Notaro, Z. Liu, and G. Chen, 2014: Observed local and remote influences of vegetation on the atmosphere across North America using a model-validated statistical technique that first excludes oceanic forcings. Journal of Climate (IF=4.9), 27, 362-382.

Wyroll, K.H., and M. Notaro, 2014: Aboriginal landscape burning and its impact on the summer monsoon of northern Australia. Australian Archaeology (IF=1.3), 79, 109-115.

Peter Nugent

Albareti, F. D., et al., "Constraint on the time variation of the fine-structure constant with the SDSS-III/BOSS DR12 quasar sample, " Monthly Notices of the Royal Astronomical Society, 452, 2015

Alam, S., et al., "The Eleventh and Twelfth Data Releases of the Sloan Digital Sky Survey: Final Data from SDSS-III, " The Astrophysical Journal Supplement Series, 219, 2015

Bautista, J. E., et al., "Mock Quasar-Lyman-α forest data-sets for the SDSS-III Baryon Oscillation Spectroscopic Survey, " Journal of Cosmology and Astro-Particle Physics, 5, 2015

Ho, S., et al., "Sloan Digital Sky Survey III photometric quasar clustering: probing the initial conditions of the Universe, " Journal of Cosmology and Astro-Particle Physics, 5, 2015

Comparat, J., et al., "The 0.1 <z < 1.65 evolution of the bright end of the [O ii] luminosity function, " Astronomy and Astrophysics, 575, 2015

Lee, K.-G., et al., "IGM Constraints from the SDSS-III/BOSS DR9 Lyα Forest Transmission Probability Distribution Function, " The Astrophysical Journal, 799, 2015

Delubac, T., et al., "Baryon acoustic oscillations in the Lyα forest of BOSS DR11 quasars, " Astronomy and Astrophysics, 574, 2015

Bundy, K., et al., "Overview of the SDSS-IV MaNGA Survey: Mapping nearby Galaxies at Apache Point Observatory, " The Astrophysical Journal, 798, 2015

Schlegel, D. J. & SDSS-III Collaboration, "Overview of the Baryon Acoustic Oscillation Survey (BOSS), " American Astronomical Society Meeting Abstracts, 225, 2015

Beutler, F., et al., "The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: testing gravity with redshift space distortions using the power spectrum multipoles, " Monthly Notices of the Royal Astronomical Society, 443, 2014

Amanullah, R., et al., "Diversity in extinction laws of Type Ia supernovae measured between 0.2 and 2 μm, " Monthly Notices of the Royal Astronomical Society, 453, 2015

Aartsen, M. G., et al., "The Detection of a Type IIn Supernova in Optical Follow-up Observations of IceCube Neutrino Events, " The Astrophysical Journal, 811, 2015

Ackermann, M., et al., "Search for Early Gamma-ray Production in Supernovae Located in a Dense Circumstellar Medium with the Fermi LAT, " The Astrophysical Journal, 807, 2015

Singer, L. P., et al., "The Needle in the 100 deg² Haystack: Uncovering Afterglows of Fermi GRBs with the Palomar Transient Factory, " The Astrophysical Journal, 806, 2015

Hsiao, E. Y., et al., "Strong near-infrared carbon in the Type Ia supernova iPTF13ebh, " Astronomy and Astrophysics, 578, 2015

Cao, Y., et al., "A strong ultraviolet pulse from a newborn type Ia supernova, " Nature, 521, 2015

Smith, N., et al., "PTF11iqb: cool supergiant mass-loss that bridges the gap between Type IIn and normal supernovae, " Monthly Notices of the Royal Astronomical Society, 449, 2015

Cenko, S. B., et al., "iPTF14yb: The First Discovery of a Gamma-Ray Burst Afterglow Independent of a High-energy Trigger, " The Astrophysical Journal, 803, 2015

Firth, R. E., et al., "The rising light curves of Type Ia supernovae, " Monthly Notices of the Royal Astronomical Society, 446, 2015

Pan, Y.-C., et al., "Type Ia supernova spectral features in the context of their host galaxy properties, " Monthly Notices of the Royal Astronomical Society, 446, 2015

White, C. J., et al., "Slow-speed Supernovae from the Palomar Transient Factory: Two Channels, " The Astrophysical Journal, 799, 2015

Vreeswijk, P. M., et al., "The Hydrogen-poor Superluminous Supernova iPTF 13ajg and its Host Galaxy in Absorption and Emission, " The Astrophysical Journal, 797, 2014

Maguire, K., et al., "Exploring the spectral diversity of low-redshift Type Ia supernovae using the Palomar Transient Factory, " Monthly Notices of the Royal Astronomical Society, 444, 2014

Gorbikov, E., et al., "iPTF13beo: the double-peaked light curve of a Type Ibn supernova discovered shortly after explosion, " Monthly Notices of the Royal Astronomical Society, 443, 2014

Arcavi, I., et al., "A Continuum of H- to He-rich Tidal Disruption Candidates With a Preference for E+A Galaxies, " The Astrophysical Journal, 793, 2014

D. Lang, "unWISE: Unblurred Coadds of the WISE Imaging", http://adsabs.harvard.edu/abs/2014AJ....147..108L

Lukić, Zarija; Stark, Casey W.; Nugent, Peter; White, Martin; Meiksin, Avery A.; Almgren, Ann: The Lyman α forest in optically thin hydrodynamical simulations, Monthly Notices of the Royal Astronomical Society, Volume 446, Issue 4, p.3697, 2015

Walker, E. S., et al., "First Results from the La Silla-QUEST Supernova Survey and the Carnegie Supernova Project, " The Astrophysical Journal Supplement Series, 219, 2015

Smartt, S. J., et al., "PESSTO: survey description and products from the first data release by the Public ESO Spectroscopic Survey of Transient Objects, " Astronomy and Astrophysics, 579, 2015

Pastorello, A., et al., "Massive stars exploding in a He-rich circumstellar medium - VI. Observations of two distant Type Ibn supernova candidates discovered by La Silla-QUEST, " Monthly Notices of the Royal Astronomical Society, 449, 2015

Travis O'Brien

Daloz, A.S., S.J. Camargo; J.P Kossin; K. Emanuel; J.A. Jonas; D. Kim; T. LaRow; Y.-K. Lim; C.M. Patricola; M. Roberts; E. Scoccimarro; P.L. Vidale; M. Wehner; D. Shaevitz; H. Wang; M. Zhao (2014), Cluster analysis of explicitly and downscaled simulated North Atlantic tropical cyclone tracks. J. Climate, 28, 1333--1361. doi:10.1175/JCLI-D-13-00646.1.

Martini, M. N., W. I. Gustafson, T. A. O'Brien, and P.-L. Ma, 2015. Evaluation of Tropical Channel Refinement Using MPAS-A Aquaplanet Simulations. Journal of Advances in Modeling Earth Systems (in press).

Reed, K.A., J.T. Bacmeister, N.A. Rosenbloom, M.F. Wehner, S. C. Bates, P.H. Lauritzen, J.E. Truesdale, and C. Hannay (2015), Impact of the dynamical core on the direct simulation of tropical cyclones in a high-resolution global model, Geophys. Res. Lett. 42, doi:10.1002/2015GL063974.

Shaevitz, D.A., S.J. Camargo, A.H. Sobel, J.A. Jonas, D. Kim, A. Kumar, T.E. LaRow, Y.-K. Lim, H. Murakami, K. Reed, M.J. Roberts, E. Scoccimarro, H. Wang, M.F. Wehner, M. Zhao (2014), Characteristics of tropical cyclones in high- resolution models of the present climate. Journal of Modeling the Earth System 6, 1154--1172, doi:10.1002/2014MS000372.

Walsh, K.J., S. Camargo, G. Vecchi, A.S. Daloz, J. Elsner, K. Emanuel, M. Horn, Y.-K. Lim, M. Roberts, C. Patricola, E. Scoccimarro, A. Sobel, S. Strazzo, G. Villarini, M.F. Wehner, M. Zhao, J. Kossin, T. LaRow, K. Oouchi, S. Schubert, H. Wang, J. Bacmeister, P. Chang, F. Chauvin, C. Jablonowski, A. Kumar, H. Murakami, T. Ose, K. Reed, R. Saravanan, Y. Yamada, C. Zarzycki, P.- L. Vidale, J. Jonas, N. Henderson (2014) Hurricanes and climate: the U.S. CLIVAR working group on hurricanes. To appear in the Bulletin of the American Meteorological Society. doi: 10.1175/BAMS‑D‑13‑00242.1.

Wehner, M.F. (2014), Perspective: A temporary hiatus in warming of extreme temperatures is not unusual, nor inconsistent with model simulations of human- induced climate change. Environmental Research Letters. 9 071001 doi:10.1088/1748-9326/9/7/071001.

Wehner, M.F., K. Reed, F. Li, Prabhat, J. Bacmeister, C.-T. Chen, C. Paciorek, P. Gleckler, K. Sperber, W.D. Collins, A. Gettelman, C. Jablonowski, C. Algieri (2014), The effect of horizontal resolution on simulation quality in the Community Atmospheric Model, CAM5.1. Early online release: Journal of Modeling the Earth System 06, doi:10.1002/2013MS000276.

Wehner, M.F., Prabhat, K. Reed, D.A. Stone, W.D. Collins, J.T. Bacmeister (2015) Resolution dependence of future tropical cyclone projections of CAM5.1 in the US CLIVAR Hurricane Working Group idealized configurations. J. Climate. 28, 3905-3925. doi:DOI:10.1175/JCLI-D-14-00311.1.

Wuebbles, D.J., K. Kunkel, M.F. Wehner, Z. Zobel (2014), Severe Weather in the United States under a Changing Climate. EOS, 95 (18), 149-150, doi:http://dx.doi.org/ 10.1002/2014EO180001.

Joseph Oefelein

A. M. Ruiz, G. Lacaze, and J. C. Oefelein. Flow topologies and turbulence scales in a jet-in-cross-flow. Physics of Fluids, 27(045101):1–35, 2015.

G. Lacaze, A. Misdariis, A. Ruiz, and J. C. Oefelein. Analysis of high-pressure diesel fuel injection processes using LES with real-fluid thermodynamics and transport. Proceedings of the Combustion Institute, 35:1603– 1611, 2015.

M. Khalil, G. Lacaze, J. C. Oefelein, and H. N. Najm. Uncertainty quantification in LES of a turbulent bluff- body stabilized flame. Proceedings of the Combustion Institute, 35:1147–1156, 2015.

R. N. Dahms and J. C. Oefelein. Non-equilibrium gas-liquid interface dynamics in high-pressure liquid injection systems. Proceedings of the Combustion Institute, 35:1587–1594, 2015.

J. C. Oefelein. Advances in the simulation of turbulent combustion for aero-propulsion applications. 53rd AIAA Aerospace Sciences Meeting and Exhibit, Paper 2015-1378, January 5-9 2015. Kissimmee, Florida (Invited Special Session).

Serdar Ogut

L. Hung, K. Baishya, and S. Ogut, "First-principles real-space study of electronic and optical excitations in rutile TiO2 nanocrystals", Phys. Rev. B 90, 162454 (October 2014).

Leonid Oliker

Hongzhang Shan, Kenneth McElvain, Calvin Johnson, Samuel Williams, W. Erich Ormand, "Parallel Implementation and Performance Optimization of the Configuration-Interaction Method", Supercomputing (SC), November 2015,

Abhinav Sarje, Sukhyun Song, Douglas Jacobsen, Kevin Huck, Jeffrey… more authors » "Parallel Performance Optimizations on Unstructured Mesh-Based Simulations", Procedia Computer Science, 1877-0509, June 2015, 51:2016-2025, doi: 10.1016/j.procs.2015.05.466

Hongzhang Shan, Samuel Williams, Wibe de Jong, Leonid Oliker, "Thread-Level Parallelization and Optimization of NWChem for the Intel MIC Architecture", Programming Models and Applications for Multicores and Manycores (PMAM),February 2015,

Khaled Z. Ibrahim, Samuel W. Williams, Evgeny Epifanovsky, Anna I. Krylov, "Analysis and Tuning of Libtensor Framework on Multicore Architectures", High Performance Computing Conference (HIPC), December 2014,

David Olmsted

A combined calorimetric and computational study of the energetics of rare earth substituted UO2 systems. L. Zhang, J.M. Solomon, M. Asta, A. Navrotsky. Acta Materialia 97 (2015) 191-198.

Energetics and defect clustering trends for trivalent rare earth cations substituted in UO2. J.M. Solomon, A. Navrotsky, M. Asta. Journal of Nuclear Materials 457 (2015) 252-255.

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds. H. Ding, B. Medasani, W. Chen, K.A. Persson, M. Haranczky, M. Asta. Computer Physics Communications. 193 (2015) 118-123

A Hierarchical Microstructure Due to Chemical Ordering in the BCC Lattice: Early Stages of Formation in a Ferritic Fe-Al-Cr-Ni-Ti Alloy. C. H. Liebscher, V. Radmilovic, U. Dahmen, N. Vo, D. C. Dunand, M. Asta and G. Ghosh, Acta Mater. 92, 220-232 (2015).

Computational and Experimental Investigations of Ti Substitution in Li1(NixMnxCo1-2x-yTiy)O2 for Lithium-Ion Batteries. I. Markus, F. Lin, K. Kam, M. Asta and M. Doeff, J. Phys. Chem. Lett. 5, 3649-3655 (2014).[Listed as submitted in last year's request]

Yuri Omelchenko

Omelchenko Y.A., Formation, spin-up, and stability of field-reversed configurations, Phys. Rev. E. 92, 023105, 2015.

Mikhail Ovchinnikov

Chen, Q., J. Fan, S. Hagos, W. I. Gustafson Jr., and L. K. Berg, 2015: Roles of wind shear at different vertical levels, Part I: Cloud system organization and properties, J. Geophys. Res. Atmos., 120, doi:10.1002/2015JD023253.

Feng, Z, S Hagos, A Rowe, C Burleyson, M Martini and S de Szoeke, 2015: Mechanisms of Convective Cloud Organization by Cold Pools over Tropical Warm Ocean during the AMIE/DYNAMO Field Campaign. J. Adv. Model. Earth Syst., 7, DOI: 10.1002/2014MS000384.

Hagos S, Z Feng, K-S S Lim, CN Long, D Wu, and Greg Thompson, 2014: Evaluation of Convection- Permitting Simulations of Cloud Populations in Madden-Julian Oscillation using Data Collected during AMIE/DYNAMO Field Campaign. J. Geophys. Res. Atmos., 119. DOI:10.1002/2014JD022143.

Wong M.W.S., M. Ovchinnikov, and M. Wang, 2015: Evaluation of subgrid-scale hydrometeor transport schemes using a high-resolution cloud-resolving model, J. Atmos. Sci., 72, 3715–3731, doi: 10.1175/JAS-D-15-0060.1.

Xiao, H., W. I. Gustafson Jr., S. M. Hagos, C.-M. Wu, and H. Wan, 2015: Resolution-dependent behavior of subgrid-scale vertical transport in the Zhang-McFarlane convection parameterization, J. Adv. Model. Earth Syst., 7, 537–550, doi:10.1002/2014MS000356.

Vidvuds Ozolins

X. Lu, D. T. Morelli, Y. Xia, and V. Ozolins, "Increasing the Thermoelectric Figure of Merit of Tetrahedrites by Co-Doping with Nickel and Zinc," Chemistry of Materials 27, 408–413 (2015). URL: http://dx.doi.org/10.1021/cm502570b.

Fei Zhou, Weston Nielson, Yi Xia, and Vidvuds Ozolins, "Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations," Physical Review Letters 113, 185501 (2014). URL: http://dx.doi.org/10.1103/PhysRevLett.113.185501.

Huang, Zhi-Quan; Hsu, Chia-Hsiu; Chuang, Feng-Chuan; Liu, Yu-Tzu; Lin, H; Su, Wan-Sheng; Ozolins, Vidvuds; Bansil, Arun. “Strain driven topological phase transitions in atomically thin films of group IV and V elements in the honeycomb structures," New Journal of Physics 16, 105018 (2014). URL: http://dx.doi.org/10.1088/1367-2630/16/10/105018.

Francesco Paesani

J. Shin, M. Kim, J. Cirera, S.H. Chen, G. Halder, T.A. Yersak, F. Paesani, S.M. Cohen, Y.S. Meng, “MIL-101(Fe) as a lithium-ion battery electrode material: A relaxation and intercalation mechanism during lithium insertion”, J. Mater. Chem. A 3, 4738 (2015).

Z.L. Terranova, M.M. Agee, F. Paesani, “Water structure and dynamics in homochiral [Zn(l-L)(X)] metal-organic frameworks”, J. Phys. Chem. C 119, 18239 (2015).

Bernhard Palsson

1. Yang, L. et al. Systems biology definition of the core proteome of metabolism and expression is consistent with high-throughput data. Proc. Natl. Acad. Sci. 112, 201501384 (2015).

Alexei Pankin

A.Y. Pankin, T. Rafiq, A.H. Kritz, G.Y. Park, C.S. Chang, D. Brunner, R.J. Groebner, J.W. Hughes, B. LaBombard, J.L. Terry, and S. Ku, Kinetic modeling of divertor heat load fluxes in the {Alcator C-Mod} and {DIII-D} tokamaks, (Accepted for publication in Phys. Plasmas. Available in ArXiV http://arxiv.org/abs/1506.07899) (2015).

T. Rafiq, A. H. Kritz, C. E. Kessel and A. Y. Pankin, Fusion power production in International Thermonuclear Experimental Reactor baseline H-mode scenarios, Phys. Plasmas, 22 042511 (2015).

A.R. Polevoi, A. Loarte, N. Hayashi, H.S. Kim, S.H. Kim, F. Koechl, A.S. Kukushkin, V.M. Leonov, S.Yu. Medvedev, M. Murakami, Y.S. Na, A.Y. Pankin, J. M. Park, P.B. Snyder, J.A. Snipes, V.E. Zhogolev, and the IOS ITPA TG, Assessment of operational space for long-pulse scenarios in ITER, Nuclear Fusion, 55 063019 (2015).

V. Tangri, T. Rafiq, A. H. Kritz, and A. Y. Pankin, Numerical analysis of drift resistive inertial ballooning modes, Phys. Plasmas 21, 092512 (2014).

T. Rafiq, A. H. Kritz, V. Tangri, A. Y. Pankin, I. Voitsekhovitch, R. V. Budny and JET EFDA Contributors, Integrated modeling of temperature profiles in L-mode tokamak discharges, Phys. Plasmas 21 , 122505 (2014).

George Pau

Yaning Liu, Gautam Bisht, Zachary M. Subin, William J. Riley, and George Shu Heng Pau. A Hybrid Reduced-Order Model of Fine Resolution Hydrologic Simulations at a Polygonal Tundra Site, Vadose Zone Journal, 2015. doi:10.2136/vzj2015.05.0068

Mark Pederson

Advances In Atomic, Molecular, and Optical Physics, Perdew, John P. et al., Advances In Atomic, Molecular, and Optical Physics http://dx.doi.org/10.1016/bs.aamop.2015.06.004

Advances In Atomic, Molecular, and Optical Physics, Pederson, Mark R. et al., Advances In Atomic, Molecular, and Optical Physics http://dx.doi.org/10.1016/bs.aamop.2015.06.005

Electronic Transport as a Driver for Self-Interaction-Corrected Methods, Pertsova, Anna et al,http://dx.doi.org/10.1016/bs.aamop.2015.06.003

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms Mark R. Pederson, The Journal of Chemical Physics 142, 064112 (2015); doi: 10.1063/1.4907592.

Communication: Practical and rigorous reduction of the many-electron quantum-mechanical Coulomb problem to O(N^(2/3)) scaling. Mark R. Pederson Citation: The Journal of Chemical Physics 1404, 141102 (2015); doi: 10.1063/1.4917303

Len Pennacchio

http://jgi.doe.gov/news-publications/publications/2015-publications/

Joyce Penner

Tsigaridis, K., N. Daskalakis, M. Kanakidou, P. J. Adams, P. Artaxo, R. Bahadur, Y. Balkanski, S. E. Bauer, N. Bellouin, A. Benedetti, T. Bergman, T. K. Berntsen, J. P. Beukes, H. Bian, K. S. Carslaw, M. Chin, G. Curci, T. Diehl, R. C. Easter, S. J. Ghan, S. L. Gong, A. Hodzic, C. R. Hoyle, T. Iversen, S. Jathar, J.-L. Jimenez, J. W. Kaiser, A. Kirkev�g, D. Koch, H. Kokkola, Y. H. Lee, G. Lin, X. Liu, G. Luo, X. Ma, G. W. Mann, N. Mihalopoulos, J.-J. Morcrette, J.-F. M�ller, G. Myhre, S. Myriokefalitakis, S. Ng, D. O'Donnell, J. E. Penner, L. Pozzoli, K. J. Pringle, L. M. Russell, M. Schulz, J. Sciare, �. Seland, D. T. Shindell, S. Sillman, R. B. Skeie, D. Spracklen, T. Stavrakou, S. D. Steenrod, T. Takemura, P. Tiitta, S. Tilmes, H. Tost, T. van Noije, P. G. van Zyl, K. von Salzen, F. Yu, Z. Wang, Z. Wang, R. A. Zaveri, H. Zhang, K. Zhang, Q. Zhang, and X. Zhang, 2014: The AeroCom evaluation and intercomparison of organic aerosol in global models, Atmos. Chem. Phys., 14, 6027-6161, in press.

Samset, B. H., G. Myhre, A. Herber, Y. Kondo, S. Li, N. Moteki, M. Koike, N. Oshima, J. P. Schwarz, 2 Y. Balkanski, S. E. Bauer, N. Bellouin, T. K. Berntsen, H. Bian, M. Chin, T. Diehl, R. C. Easter, S. J. 3 Ghan, T. Iversen, A. Kirkev�g, J.-F. Lamarque, G. Lin, X.Liu, J. E. Penner, M. Schulz, �. Seland, R. 4 B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, K. Zhang, 2014: Modeled black carbon radiative forcing and atmospheric lifetime in AeroCom Phase II constrained by aircraft observations, Atmos. Chem. Phys., 14, 12465-12477.

Dvora Perahia

Phase Behavior of a Single Structured Ionomer Chain in Solution”, Dipak Aryal, Thusitha Etampawala, Dvora Perahia, and Gary S. Grest, Macromolecular Theory Sim. 23, 523 (2014).

Clustering Morphology in Ionic Polymers: Molecular Dynamics Simulations”, Anupriya Agrawal, Dvora Perahia, and Gary S. Grest, Phys. Rev. E 92, 022601 (2015).

Solvent Controlled Ion Association in Structured Copolymers: Molecular Dynamics Simulations in Dilute Solutions, Dipak Aryal, Dvora Perahia, and Gary S. Grest, Journal of Chemical Physics (2015), accepted, in press.

Saul Perlmutter

D. Rubin, et al., A Calibration of NICMOS Camera 2 for Low Count Rates, The Astronomical Journal, Volume 149, Issue 5, article id. 159, 1 (2015)

D. Rubin, et al., UNITY: Confronting Supernova Cosmology's Statistical and Systematic Uncertainties in a Unified Bayesian Framework, the Astrophysical Journal (submitted) eprint arXiv:1507.01602

Kristin Persson

Ong, S. P.; Cholia, S.; Jain, A.; Brafman, M.; Gunter, D.; Ceder, G.; Persson, K. A. “The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on Representational State Transfer (REST) principles,” Comput. Mater. Sci. 97, 209-215 (2015).

Toher, C.; Plata, J. J.; Levy, O.; de Jong, M.; Asta, M.; Nardelli, M. B.; Curtarolo, S. “High-Throughput Computational Screening of Thermal Conductivity, Debye Temperature and Gruneisen Parameter Using a Quasiharmonic Debye Model,” Phys. Rev. B 90, 174107 (2014).

Yan, Q.; Li, G.; Newhouse, P. F.; Yu, J.; Persson, K.; Gregoire, J. M.; Neaton, J. B. “Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting,” Adv. Energy Mater. 5(8), 1401840 (2015).

de Jong, M.; Chen, W.; Angsten, T.; Jain, A.; Notestine, R.; Gamst, A.; Sluiter, M.; Ande, C.; van der Zwaag, S.; Curtarolo, S.; Toher, C.; Plata, J. J.; Ceder, G.; Persson, K.; Asta, M. “Charting the Complete Elastic Properties of Inorganic Crystalline Compounds,” Nature Scientific Data, 2, 150009 (2015).

Ding, H.; Medasani, B.; Chen, W.; Persson, K.; Haranczyk, M.; Asta, M. “PyDII: A Python Framework for Computing Equilibrium Intrinsic Point Defect Concentrations and Extrinsic Site Preferences in Intermetallic Compounds,” Computer Physics Communication 193, 118-123 (2015).

Medasani, B.; Haranczyk, M.; Canning, A.; Asta, M. “Vacancy Formation Energies in Metals: A Comparison of MetaGGA with LDA and GGA Exchange-Correlation Functionals,” Comput. Mater. Sci. 101, 96-107 (2015).

Jain A.; Ong S.P.; Chen W.; Medasani B.; Qu X.; Kocher M.; Brafman M.; Petretto G.; Rignanese G.-M.; Hautier G.; Gunter D.; Persson K.A. “FireWorks: a Dynamic Workflow System Designed for High-Throughput Applications,” Concurrency and Computation: Practice and Experience (2015).

Zeier, W.G.; Zhu, H.; Gibbs, Z.M.; Ceder, G.; Tremel, W.; Snyder, G.J. “Band Convergence in the Non-cubic Chalcopyrite Compounds Cu2MGeSe4,” Journal of Materials Chemistry C, 2 (47), 10189-10194 (2014).

Castelli, I.E.; Hüser, F.; Pandey, M.; Li, H.; Thygesen, K.S.; Seger, B.; Jain, A.; Persson, K.; Ceder, G.; Jacobsen, K.W. “New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations,” Advanced Energy Materials 5(2) 1400915 (2015).

Liu, M.; Rong, Z.; Malik, R.; Canepa, P.; Jain, A.; Ceder, G.; Persson, K.A. “Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on Ab Initio Calculations,” Energy & Environmental Science 8, 964-974 (2015).

Jain, A.; Hautier, G.; Ong, S.P.; Dacek, Sl.; Ceder, G. “Relating Voltage and Thermal Safety in Li-ion Battery Cathodes: A High-Throughput Computational Study,” Phys. Chem. Chem Phys. 17 (8), 5942-5953 (2015).

Sun, S.; Jayaraman, S.; Chen, W.; Persson, K.; Ceder, G. “Nucleation of Metastable Aragonite CaCO3 in Seawater,” PNAS 112 (11), 3199-3204 (2015).

Kim, J.C.; Seo, D-H.; Ceder, G. “Theoretical Capacity Achieved in a LiMn0.5Fe0.4Mg0.1BO3 Cathode by Using Topological Disorder,” Energy & Environmental Science 8, 1790-1798 (2015).

Tang, Y; Gibbs, Z.M.; Agapito, L.A.; Li, G.; Kim, H-S.; Nardelli, M.B; Curtarolo, S.; Snyder, G.J. :Convergence of multivalley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites,” Nature Mat 14 (2015).

Rost, C.M.; Sachet, E.; Borman, T.; Moballegh, A.; Dickey, E.C.; Hou, D.; Jones, J.L.; Curtarolo, S.; Maria, J-P. “Entropy-stabilized oxides,” Nat. Comm. 6 (2015).

Ong, S. P.; Cholia, S.; Jain, A.; Brafman, M.; Gunter, D.; Ceder, G.; Persson, K. A. The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Comput. Mater. Sci. 2015, 97, 209-215.

Yan, Q.; Li, G.; Newhouse, P. F.; Yu, J.; Persson, K.; Gregoire, J. M.; Neaton, J. B.Mn2V2O7: An Earth Abundant Light Absorber for Solar Water Splitting. Adv. Energy Mater. 2015, 1401840

de Jong, M.; Chen, W.; Angsten, T.; Jain, A.; Notestine, R.; Gamst, A.; Sluiter, M.; Ande, C.; van der Zwaag, S.; Curtarolo, S.; Toher, C.; Plata, J. J.; Ceder, G.; Persson, K.; Asta, M. Charting the Complete Elastic Properties of Inorganic Crystalline Compounds. Nature Scientific Data, Sci. Data, 2015, 150009

Ding, H.; Medasani, B.; Chen, W.; Persson, K.; Haranczyk, M.; Asta, M. PyDII: A Python Framework for Computing Equilibrium Intrinsic Point Defect Concentrations and Extrinsic Site Preferences in Intermetallic Compounds. Comp. Phys. Com., 2015, 193, 118-123

Medasani, B.; Haranczyk, M.; Canning, A.; Asta, M. Vacancy Formation Energies in Metals: A Comparison of MetaGGA with LDA and GGA Exchange-Correlation Functionals. Comput. Mater. Sci. 2015, 101, 96-107

Sun, W.; Jayaraman, S.; Chen, W.; Persson, K. A.; Ceder, G. Nucleation of metastable aragonite CaCO3 in seawater, PNAS, 2015, 112, 3199–3204

Cheng, L.; Assary, R. S.; Qu, X.; Jain, A.; Ong, S. P.; Rajput, N. N.; Persson, K.; Curtiss, L. A. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. J. Phys. Chem. Lett. 2015, 6, 283-291.

Schmitt, J.; Gibbs, Z.M.; Snyder, G. J.; Felser, C. Resolving the True Band Gap of ZrNiSn Half-Heusler Thermoelectric Materials. Mater. Horiz. 2015, 2, 68-75.

Liu, M.; Rong, Z.; Malik, R.; Canepa, P.; Jain, A.; Ceder, G.; Persson, K. Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations. Energy Environ. Sci., 2015, 10, 1039

Yu, J.; Yan, Q.; Chen, W.; Jain, A.; Neaton, J. B.; Persson, K.A. First-principles study of electronic structure and photocatalytic properties of MnNiO3 as an alkaline oxygen- evolution photocatalyst. ChemComm., 2015, 51, 2867

Cheng, L.; Chen, W.; Kunz, M.; Persson, K. A.; Tamura, N.; Chen, G.; Doeff, M. M. Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes. ACS Appl. Mater. Inter., 2015, 7, 2073-2081

Qu, X.; Jain, A., Rajput; N. N.; Cheng L.; Zhang Y.; Ong, S. P.; Miriam, B.; Edward, M.; Larry, A. C.; Persson, K. AThe Electrolyte Genome project: A big data approach in battery materials discovery. Comp. Mater. Sci., 2015 103, 56-67.

Jain A.; Ong S.P.; Chen W.; Medasani B.; Qu X.; Kocher M.; Brafman M.; Petretto G., Rignanese G. M.; Hautier G.; Gunter D.; Persson K.A. FireWorks: a Dynamic Workflow System Designed for High-Throughput Applications, Concurr Comput. 2015

Isayev, O.; Fourches, D.; Muratov, E. N.; Oses, C.; Rasch, K.; Tropsha, A., Curtarolo, S; Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chem. of Mater., 2015 27, 735–743

Zhu H., Hautier G., Aydemir U., Gibbs Z.M., Li G., Bajaj S., Pohls J.-H., Broberg D., Chen W., Jain A., Asta M., Snyder J., Persson K., Ceder G., Computational and experimental investigation of TmAgTe2 and XYZ2 compounds, a new group of thermoelectric materials identified by first principles high-throughput screening, J. Mater. Chemi. C (In press)

Rajput, NN; Qu, X; Sa, N; Burrell A; Persson K; The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics; J. Am. Chem. Soc. 2015, 137, 3411-3420

Cheng, L.; Assary, R. S.; Qu, X.; Jain, A.; Ong, S. P.; Rajput, N. N.; Persson, K.; Curtiss, L. A. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. J. Phys. Chem. Lett. 2015, 6, 283-291.

Liu, M.; Rong, Z.; Malik, R.; Canepa, P.; Jain, A.; Ceder, G.; Persson, K. Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations. Energy Environ. Sci., 2015, 10, 1039

Qu, X.; Jain, A., Rajput; N. N.; Cheng L.; Zhang Y.; Ong, S. P.; Miriam, B.; Edward, M.; Larry, A. C.; Persson, K. AThe Electrolyte Genome project: A big data approach in battery materials discovery. Comp. Mater. Sci., 2015, 103, 56-67.

Jain A.; Ong S.P.; Chen W.; Medasani B.; Qu X.; Kocher M.; Brafman M.; Petretto G., Rignanese G. M.; Hautier G.; Gunter D.; Persson K.A. FireWorks: a Dynamic Workflow System Designed for High-Throughput Applications, Concurr Comput. 2015

Shao, Y.; Rajput, N. N.; Hu, J.; Hu, M.; Liu, T.; Wei, Z., Persson K.A., et al.. Nanocomposite polymer electrolyte for rechargeable magnesium batteries. Nano Energy, 2015, 12, 750-759.

Gautam, G.; Canepa, P.; Malik, R.; Liu, M.; Persson, K.; Ceder, G; First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5, Chem. Commun., 2015 51, 13619-13622

Rong, Z.; Malik, P.; Canepa, P.; Gautam, G; Liu, M.; Jain, A.; Kristin Persson, K.; Ceder, G; Materials Design Rules for Multi-Valent Ion Mobility in Intercalation Structures, Chem. Mater., accepted (2015)

Per-Olof Persson

S. Kanner and P.-O. Persson, Validation of a High-Order Implicit LES Solver Using a NACA0012 Airfoil and a Low-Re Vertical-Axis Wind Turbine, AIAA Journal, 2015. To appear.

L. Wang and P.-O. Persson, A high-order discontinuous Galerkin method with unstructured space�time meshes for two-dimensional compressible flows on domains with large deformations, Computers & Fluids, 118:53-68, 2015.

L. Wang and P.-O. Persson, High-order Discontinuous Galerkin Simulations on Moving Domains using ALE Formulations and Local Remeshing and Projections, 53rd AIAA Aerospace Sciences Meeting, Kissimmee, Florida, 2015. AIAA 2015-0820.

S. Kanner and P.-O. Persson, Validation of a High-Order Implicit LES Solver for the Simulation of a Low-Reynolds-Number Vertical-Axis Wind Turbine. AIAA SciTech 33rd Wind Energy Symposium, Kissimmee, Florida, 2015. AIAA 2015-0218.

Erik Petigura

Marcy, G. W., Weiss, L. M., Petigura, E. A., et al. 2014, "Occurrence and core-envelope structure of 1-4x Earth-size planets around Sun-like stars" Proceedings of the National Academy of Science, 111, 12655.

Crossfield, I. J. M., Petigura, E., Schlieder, J. E., et al. 2015, "A Nearby M Star with Three Transiting Super-Earths Discovered by K2," Astrophysical Journal, 804, 10.

Petigura, E. A., Schlieder, J. E., Crossfield, I. J. M., et al. 2015, "Two Transiting Earth-size Planets Near Resonance Orbiting a Nearby Cool Star" Astrophysical Journal, (In Press).

Jennifer Pett-Ridge

Ceja-Navarro, J.A.*, N.H. Nguyen*, U. Karaoz, S. R Gross, D.J. Herman, G.L Andersen, T.D. Bruns, J. Pett-Ridge, M. Blackwell, E.L Brodie. (2014).

Compartmentalized microbial composition, oxygen gradients and nitrogen fixation in the gut of Odontotaenius disjunctus. *equal contribution. ISME Journal 8: 6-18.

Stuart, R.K., Lee, J.Z., Everroad, R.C., Mayali, X., Lipton, M., Boggs, M., Stannard, W.L., Bebout, L., Bebout, B., Weber, P., Pett-Ridge, J. and Thelen, M. Resource allocation in photosynthetic microbial mats: light-dependent cyanobacterial extracellular polymeric substances (EPS). 2015 ISME Journal, in press.

Warren Pickett

Y. Quan and W. E. Pickett, Analysis of charge states in the mixed valence ionic insulator AgO, Phys. Rev. B 91, 035121 (2014).

S. Gangopadhyay and W. E. Pickett, Spin-orbit coupling, strong correlation, and insulator-metal transitions: the Jeff=1/2 ferromagnetic Dirac-Mott insulator Ba2NaOsO6, Phys. Rev. B 91, 045133 (2014).

A. S. Botana and W. E. Pickett, Dielectric Response of Electron-doped Ionic Superconductor LixZrNCl, Phys. Rev. B 90, 125145 (2014).

Michael Pindzola

J. Colgan and M. S. Pindzola, Two photon triple ionization of Li, Journal of Physics B 48, 181001 (September 2015).

M. S. Pindzola, T. G. Lee, and J. Colgan, Antiproton-impact ionization of H_2 at low incident energies, Journal of Physics B 47, 185202 (September 2014).

S. A. Abdel-Naby, M. S. Pindzola, and J. Colgan, Double photoionization of C+2, European Journal of Physics D 68, 287 (October 2014).

M. S. Pindzola, M. F. Ciappina, T. G. Lee, F. Robicheaux, and J. Colgan, Neutron-impact ionization of He, Journal of Physics B 47, 195202 (October 2014).

A. Muller, S. Schippers, D. Esteves-Macaluso, M. Habibi, A. Aguilar, A. L. D. Kilcoyne, R. A. Phaneuf, C. P. Ballance, and B. M. McLaughlin, Valence-shell photoionization of Ag-like Xe+7 ions: experiment and theory, Journal of Physics B 47, 215202 (November 2014).

M. S. Pindzola, Y. Li, and J. Colgan, Single and double photoionization of Li_2, Journal of Physics B 48, 015202 (January 2015).

S. A. Abdel-Naby, M. S. Pindzola, and J. Colgan, Differential cross section for the double photoionization of Mg, Journal of Physics B 48, 025204 (January 2015).

T. G. Lee, C. P. Ballance, S. A. Abdel-Naby, J. L. King, T. W. Gorczyca, and M. S. Pindzola, R-matrix with pseudo-states study of single photon double ionization of endohedral Be and Mg atoms, Journal of Physics B 48, 065201 (March 2015).

S. D. Loch, C. P. Ballance, Y. Li, M. Fogle, and C. J. Fontes, Non-equilibrium modeling of the Fe XVII 3C/3D line ratio in an intense X-ray free-electron laser excited plasma, Astrophysical Journal Letters 801, L13 (March 2015).

C. P. Ballance and B. M. McLaughlin, Photoionization of the valence shells of the neutral tungsten atom, Journal of Physics B 48, 085201 (April 2015).

Q. Wang and S. D. Loch, Low-energy photoelectron dynamics in Kr 3d photoionization followed by Auger decay, Physical Review A 91, 053416 (May 2015).

J. Colgan and M. S. Pindzola, Two photon triple ionization of Li, Journal of Physics B 48, 181001 (September 2015).

M. S. Pindzola, S. D. Loch, C. P. Ballance, S. A. Abdel-Naby, T. G. Lee, J. Colgan, C. J. Fontes, N. R. Badnell, and M. G. O'Mullane, Atomic collision processes for astrophysical and laboratory plasmas, Journal of Physics Conference Series 548, 012010 (November 2014).

J. L. Herfindal, J. D. Dawson, D. A. Ennis, G. J. Hartwell, S. D. Loch, and D. A. Maurer, Design and initial operation of a two-color soft x-ray camera system on the Compact Toroidal Hybrid experiment, Review of Scientific Instruments 85, 11D850 (November 2014).

P. J. Traverso, D. A. Maurer, D. A. Ennis, G. J. Hartwell, M. M. Goforth, S. D. Loch, A. J. Pearce, and M. R. Cianciosa, Thomson scattering diagnostic system design for the Compact Toroidal Hybrid experiment, Review of Scientific Instruments 85, 11D852 (November 2014).

S. Amami, A. Murray, A. Stuaffer, K. Nixon, G. Armstrong, J. Colgan, and D. Madison, Theoretical and experimental (e,2e) study of electron-impact ionization of laser-aligned Mg atoms, Physical Review A 90, 062707 (December 2014).

S. D. Loch, C. P. Ballance, M. S. Pindzola, D. C. Griffin, J. Colgan, N. R. Badnell, and M. G. O'Mullane, Generalized collisional radiative model for light elements: data for the B isonuclear sequence, Journal of Physics Conference Series 576, 012004 (January 2015).

M. S. Pindzola, Electron-impact ionization of the inner subshells of Au, Journal of Physics B 48, 015201 (January 2015).

S. A. Abdel-Naby, M. S. Pindzola, J. A. Pearce, C. P. Ballance, and S. D. Loch, Electron-impact ionization of the N atom, Journal of Physics B 48, 025203 (January 2015).

C. J. Fontes, H. L. Zhang, J. Abdallah Jr, R. E. H. Clark, D. P. Kilcrease, J. Colgan, R. T. Cunningham, P. Hakel, N. H. Magee, and M. E. Sherrill, The Los Alamos suite of relativistic atomic physics codes, Journal of Physics B 48, 144014 (July 2015).

M. S. Pindzola, T. G. Lee, and J. Colgan, Energy differential cross sections for F+9 impact single and double ionization of He, Journal of Physics B 48, 144019 (July 2015).

I. Arnold, E. Thomas, S. D. Loch, S. A. Abdel-Naby, and C. P. Ballance, The dielectronic recombination of Ar+ to Ar+4, Journal of Physics B 48, 175005 (September 2015).

M. S. Pindzola and M. Fogle, Single charge transfer in C+6 collisions with H and He atoms, Journal of Physics B 48, 205203 (October 2015).

Stefan Piperov

J. Balcas, S. Belforte, B. Bockelman, D. Colling, O. Gutsche, D. Hufnagel, F. Khan, K. Larson, J. Letts, M. Mascheroni, D. Mason, A. McCrea, S. Piperov, M. Saiz-Santos, I. Sfiligoi, C. Wissing; "Using the glideinWMS System as a Common Resource Provisioning Layer in CMS." Conference report given at CHEP2015: 21st International Conference on Computing in High Energy and Nuclear Physics, 13-17 Apr 2015, Okinawa Institute of Science and Technology, Okinawa (Japan); CMS CR -2015/080

Dirk Hufnagel (FNAL) for CMS Computing; "Enabling opportunistic resources for CMS Computing Operations." Conference report given at CHEP2015: 21st International Conference on Computing in High Energy and Nuclear Physics, 13-17 Apr 2015, Okinawa Institute of Science and Technology, Okinawa (Japan); CMS CR -2015/054

Jonathan Pleim

Xing, J., Mathur, R., Pleim, J., Hogrefe, C., Gan, C.-M., Wong, D. C., and Wei, C.: Can a coupled meteorology–chemistry model reproduce the historical trend in aerosol direct radiative effects over the Northern Hemisphere?, Atmos. Chem. Phys., 15, 9997-10018, doi:10.5194/acp-15-9997-2015, 2015.

Xing, J., Mathur, R., Pleim, J., Hogrefe, C., Gan, C.-M., Wong, D. C., Wei, C., Gilliam, R., and Pouliot, G.: Observations and modeling of air quality trends over 1990–2010 across the Northern Hemisphere: China, the United States and Europe, Atmos. Chem. Phys., 15, 2723-2747, doi:10.5194/acp-15- 2723-2015, 2015.

Gan, CM, F Binkowski, J Pleim, J Xing, D Wong, Assessment of the aerosol optics component of the coupled WRF–CMAQ model using CARES field campaign data and a single column model, Atmospheric Environment, 2014

Tomasz Plewa

1. Flaig, M., Plewa, T., Keiter, P., Drake, R. P., Grosskopf, M., Kuranz, C., Park, H.-S., Design of a supernova-relevant Rayleigh-Taylor experiment on the National Ignition Facility. I. Planar target design and diagnostics, 2014, High Energy Density Physics, 12, pp. 35-45

2. Manuel, M. J.-E., Flaig, M., Plewa, T., Li, C. K., S�guin, F. H., Frenje, J. A., Casey, D. T., Petrasso, R. D., Hu, S. X., Betti, R., Hager, J., Meyerhofer, D. D., Smalyuk, V., Collisional effects on Rayleigh-Taylor-induced magnetic fields, Physics of Plasmas, 22, 056305-1-6

Ilya Pogorelov

A. Elizarov, and V. Litvinenko, Physical Review Special Topics - Accelerators and Beams 18, 044001 (2015)

J.R. Cary, D.T. Abell, G.I. Bell, B.M. Cowan, J.R. King, D. Meiser, I.V. Pogorelov, and G.R. Werner, ``Select Advances in Computational Accelerator Physics," IEEE Trans. on Nuclear Science (submitted, 2015)

Inna Ponomareva

"Critical Thickness for Antiferroelectricity in PbZrO3", B. K. Mani, C.-M. Chang, S. Lisenkov, and I. Ponomareva Phys. Rev. Lett. 115, 097601 (2015);

"Prediction of electromagnons in antiferromagnetic ferroelectrics from first-principles: The case of BiFeO3", C.-M. Chang, B. K. Mani, S. Lisenkov, and I. Ponomareva Ferroelectrics 494 (2016);

"Finite-temperature properties of antiferroelectric PbZrO3 from atomistic simulations", B. K. Mani, S. Lisenkov, and I. Ponomareva Phys. Rev. B 91, 134112 (2015).

R. (Jeff) Porter

Centrality dependence of particle production in p-Pb collisions at sNN‾‾‾‾‾√= 5.02 TeV, Phys. Rev. C 91 (2015) 064905

Measurement of pion, kaon and proton production in proton-proton collisions at s√=7 TeV, EPJC 75 (2015) 226

Measurement of jet suppression in central Pb-Pb collisions at sNN‾‾‾‾‾√ = 2.76 TeV, Phys. Lett. B 746 (2015) 1

Two-pion femtoscopy in p-Pb collisions at sNN‾‾‾‾‾√=5.02 TeV, Phys. Rev. C 91 (2015) 034906

Measurement of electrons from semi-leptonic heavy-flavour hadron decays in proton-proton collisions at sqrt(s) = 2.76 TeV with ALICE, Phys. Rev. D 91 (2015) 012001

Multiplicity dependence of jet-like two-particle correlations in p-Pb collisions at sNN‾‾‾‾‾√ = 5.02 TeV, Phys. Lett. B 741 (2015) 38-50

Suppression of psi(2S) production in p-Pb collisions at sqrt(s_NN)=5.02 TeV, JHEP12(2014)073

Measurement of prompt D-meson production in p-Pb collisions at sNN‾‾‾‾‾√ = 5.02 TeV, Phys. Rev. Lett. 113 (2014) 232301

Exclusive J/ψ photoproduction off protons in ultra-peripheral p-Pb collisions at √sNN = 5.02 TeV, Phys. Rev. Lett. 113 (2014) 232504

Production of inclusive Υ(1S) and Υ(2S) in p-Pb collisions at sNN‾‾‾‾‾√=5.02 TeV, Phys. Lett. B 740 (2015) 105-117

Measurement of visible cross sections in proton-lead collisions at sNN‾‾‾‾‾√ = 5.02 TeV in van der Meer scans with the ALICE detector, JINST 9 (2014) 1100

Multi-particle azimuthal correlations in p-Pb and Pb-Pb collisions at the CERN Large Hadron Collider, Phys. Rev. C 90 (2014) 054901

Freeze-out radii extracted from three-pion cumulants in pp, p-Pb and Pb-Pb collisions at the LHC, Phys. Lett. B 739 (2014) 139-151

Suppression of Υ(1S) at forward rapidity in Pb-Pb collisions at sNN‾‾‾‾‾√ = 2.76 TeV Phys. Lett. B 738 (2014) 361-372

Observation of charge asymmetry dependence of pion elliptic flow and the possible chiral magnetic wave in heavy-ion collisions, Phys. Rev. Lett. 114 (2015) 252302

Measurements of Dielectron Production in Au+Au Collisions at sqrt(sNN) = 200 GeV from the STAR Experiment , Phys. Rev. C 92 (2015) 24912

Long-range pseudorapidity dihadron correlations in d+Au collisions at sqrt(sNN)=200 GeV, Phys. Lett. B 747 (2015) 265

Energy dependence of acceptance-corrected dielectron excess mass spectrum at mid-rapidity in Au+Au collisions at $\sqrt{s_{NN}} = 19.6$ and 200 GeV, Phys. Lett. B 750 (2015) 64

Energy Dependence of K-pi, p-pi, and K-p Fluctuations in Au+Au Collisions from sqrt(sNN) = 7.7 to 200 GeV , Phys. Rev. C 92 (2015) 21901

Isolation of Flow and Nonflow Correlations by Two- and Four-Particle Cumulant Measurements of Azimuthal Harmonics in sqrt(s)=200 GeV Au+Au Collisions, Phys. Lett. B 745 (2015) 40

Charged-to-neutral correlation at forward rapidity in Au+Au collisions at 200 GeV, Phys. Rev. C 91 (2015) 34905

The Lambda Lambda Correlation Function in Au+Au collisions at sqrt s NN = 200 GeV. Phys. Rev. Lett. 114 (2015) 22301

Precision Measurement of the Longitudinal Double-spin Asymmetry for Inclusive Jet Production in Polarized Proton Collisions at $\sqrt{s}$ = 200 GeV, Phys. Rev. Lett. 115 (2015) 92002

Measurement of longitudinal spin asymmetries for weak boson production in polarized proton-proton collisions at RHIC, Phys. Rev. Lett. 113 (2014) 72301

Observation of $D^0$ meson nuclear modifications in Au+Au collisions at $\sqrt{s_{_{\mathrm{NN}}}}$ = 200 GeV, Phys. Rev. Lett. 113 (2014) 142301

Beam energy dependent two-pion interferometry and the freeze-out eccentricity of pions in heavy ion collisions at STAR, Phys. Rev. C 92 (2015) 14904

Dielectron Azimuthal Anisotropy at mid-rapidity in Au+Au collisions at $\sqrt{s_{_{NN}}} = 200$ GeV, Phys. Rev. C 90 (2014) 64904

Dovi Poznanski

2015B, "Using Machine Learning to classify the diffuse interstellar bands", MNRAS Baron et al.

2015A, "Dusting off the diffuse interstellar bands: DIBs and dust in extragalactic Sloan Digital Sky Survey spectra", MNRAS Yao et al.

2015, "SciDB for High Performance Array-structured Science Data at NERSC", CiSE

Mr Prabhat

"SciDB for High-Performance Array-Structured Science Data at NERSC", Y. Yao, B. Bowen, D. Baron, D. Poznanski, Computing in Science & Engineering, 03:44-52 (2015)

"Low-rank Matrix Factorization in Spark." Kottalam et al., SIGMOD (submitted).

- "TECA: Petascale Pattern Recognition for Climate Science", Prabhat, Surendra Byna, Venkatram Vishwanath, Eli Dart, Michael Wehner, William D. Collins, Computer Analysis of Images and Patterns (CAIP) 2015. Juelich Supercomputing Center prize for best paper concerning the application of HPC for solving a pattern recognition problem.

- "Implementing Randomized Matrix Algorithms on Spark", Jiyan Yang, Jey Kottalam, Mohit Singh, Oliver Ruebel, Curt Fischer, Ben Bowen, Michael Mahoney, Prabhat, XLDB2015 poster.

- "Spark @ NERSC", Prabhat, Michael Mahoney, Jey Kottalam, Jiyan Yang, Venkat Krishnamurthy, AMPLab Retreat 2015, Poster.

- "Scalable Bayesian Optimization using Deep Neural Networks", Jasper Snoek, Oren Rippel, Kevin Swersky, Ryan Kiros, Nadathur Satish, Narayanan Sundaram, Md. Mostofa Ali Patwary, Prabhat, Ryan Adams, ICML 2015.

- "Celeste Inference with Stochastic Variational Inference", Jeff Regier, Jon McAuliffe, Andy Miller, Ryan Adams, Matt Hoffman, Dustin Lang, David Schlegel, Prabhat, ICML 2015.

- "Identifying important ions and positions in mass spectroscopy imaging data using CUR matrix decompositions", Jiyan Yang, Oliver Ruebel, Prabhat, Michael Mahoney, Ben Bowen. Analytical Chemistry.

- "A Multi-platform Study of I/O Behavior on Petascale Supercomputers", Huong Luu, Marianne Winslett, William Gropp, Kevin Harms, Phil Carns, Robert Ross, Yushu Yao, Suren Byna, Prabhat, HPDC 2015. Best Paper Finalist.

- "Celeste: Scalable variational inference for a generative model of astronomical images", Jeffrey Regier, Brenton Partridge, Jon McAuliffe, Ryan Adams, Matt Hoffman, Dustin Lang, David Schlegel, Prabhat. NIPS Workshop on Advances in Variational Inference. 2014.

Lawrence (Larry) Pratt

Lawrence M. Pratt A Computational Study of Lithium Carbamate Synthetic Intermediate Structures and Aggregation Organic Chemistry: Current Research 2015, 4, 140

Lawrence M. Pratt, Darryl D. Dixon, Marc Tius Mixed Aggregates of 1-Methoxyallenyllithium with Lithium Chloride Chemistry Open 2014, 3, 250

David Prendergast

Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks Thomas M. McDonald, Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro Dani, Valentina Crocelli, Filippo Giordanino, Samuel O. Odoh, Walter S. Drisdell, Bess Vlaisavljevich, Allison L. Dzubak, Roberta Poloni, Sondre K. Schnell, Nora Planas, Kyuho Lee, Tod Pascal, Liwen F. Wan, David Prendergast, Jeffrey B. Neaton, Berend Smit, Jeffrey B. Kortright, Laura Gagliardi, Silvia Bordiga, Jeffrey A. Reimer & Jeffrey R. Long Nature 519, 303-308 (19 March 2015)

Probing the mechanism of CO2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Tod A. Pascal, Liwen F. Wan, C. Das Pemmaraju, Bess Vlaisavljevich, Samuel O. Odoh, Jeffrey B. Neaton, Jeffrey R. Long, David Prendergast and Jeffrey B. Kortright Phys. Chem. Chem. Phys., 2015, 17, 21448-21457

Theory and X-ray Absorption Spectroscopy for Aluminum Coordination Complexes - Al K- Edge Studies of Charge and Bonding in (BDI)Al, (BDI)AlR2, and (BDI)AlX2 Complexes Alison B. Altman, C. D. Pemmaraju, Clement Camp, John Arnold, Stefan G. Minasian, David Prendergast, David K. Shuh, and Tolek Tyliszczak, J. Am. Chem. Soc. 137, 10304 (2015)

Mg desolvation and intercalation mechanism at the Mo6S8 Chevrel phase surface Liwen F. Wan, Brian R. Perdue, Christopher A. Apblett, and David Prendergast, Chem. Mater. (accepted 2015). http://dx.doi.org/10.1021/acs.chemmater.5b01907

Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from an electronic structure perspective Florian Thoele, Liwen F. Wan and David Prendergast, Phys. Chem. Chem. Phys. 17, 22548 (2015). http://dx.doi.org/10.1039/C5CP03046C

The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra. Liwen F. Wan and David Prendergast J. Am. Chem. Soc. 136, 14456 (2014). http://dx.doi.org/10.1021/ja505967u

Exploration of the Detailed Conditions for Reductive Stability of Mg-based Electrolytes, Artem Baskin and David Prendergast, submitted to J Phys Chem C (September 2015).

On the difficulty of reproducibly measuring PbCl2 X-ray absorption spectra Craig P. Schwartz and David Prendergast, J. Chem. Phys. Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries Changyi Li, Ashleigh L. Ward, Sean E. Doris, Tod A. Pascal, David Prendergast, and Brett A. Helms, Nano Lett. (accepted 2015).

Chemically Directing d-Block Heterometallics to Nanocrystal Surfaces as Molecular Beacons of Surface Structure Evelyn Rosen, Keith Gilmore, April M. Sawvel, Aaron Hammack, Sean E. Doris, Shaul Aloni, Virginia Altoe, Dennis Nordlund, Tsu-Chien Weng, Dimosthenis Sokaras, Bruce E Cohen, Jeffrey J. Urban, D. Frank Ogletree, Delia Milliron, David Prendergast and Brett A Helms, Chem. Sci. (accepted 2015).

Probing the mechanism of CO2 capture in diamine-appended metal���organic frameworks using measured and simulated X-ray spectroscopy Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Tod A. Pascal, Liwen F. Wan, C. Das Pemmaraju, Bess Vlaisavljevich, Samuel O. Odoh, Jeffrey B. Neaton, Jeffrey R. Long, David Prendergast and Jeffrey B. Kortright, Phys. Chem. Chem. Phys. 17, 21448 (2015).

Chemical doping enhances electronic transport in networks of hexabenzocoronenes assembled in non-aqueous electrolyte Laura C. H. Gerber, Peter D. Frischmann, Teresa E. Williams, Martijn Tichelaar, Erica Y. Tsai, Yi-Sheng Liu, Jinghua Guo, C. D. Pemmaraju, David Prendergast and Brett A. Helms, Polym. Chem. 6, 5560 (2015).

Characterization of Polysulfide Radicals Present in an Ether-Based Electrolyte of a Lithium-Sulfur Battery During Initial Discharge Using In Situ X-Ray Absorption Spectroscopy Experiments and First-Principles Calculations. K. H. Wujcik, T. A. Pascal, C. D. Pemmaraju, D. Devaux, W. C. Stolte, N. P. Balsara, D. Prendergast, Adv. Ener. Mat. 5, 1500285 (2015).

Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks. T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, J. R. Long, Nature 519, 303 (2015).

X-ray Spectroscopy as a Probe for Lithium Polysulfide Radicals. Tod A. Pascal, Chaitanya D. Pemmaraju, and David Prendergast, Phys Chem Chem Phys 17, 7743 (2015).

Attosecond band-gap dynamics in silicon. Martin Schultze, Krupa Ramasesha, C.D. Pemmaraju, S. A. Sato, D. Whitmore, A. Gandman, James S. Prell, L. J. Borja, D. Prendergast, K. Yabana, Daniel M. Neumark, Stephen R. Leone, Science 346, 1348 (2014).

The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Juan-Jesus Velasco-Velez, Cheng Hao Wu, Tod A. Pascal, Liwen F. Wan, Jinghua Guo, David Prendergast, Miquel Salmeron, Science 346, 831 (2014).

Bonding and charge transfer in nitrogen-donor uranyl complexes: Insights from NEXAFS spectra. C. Das Pemmaraju, Roy Copping, Shuao Wang, Markus Janousch, Simon Teat, Tolek Tyliszczak, Andrew Canning, David Shuh, David Prendergast, Inorg. Chem. 53, 11415 (2014). More publications are listed below due to the lack of space.

Stephen Price

Cornford, S, D. F. Martin, A. J. Payne, E. G. Ng, A. M. Le Brocq, R. M. Gladstone, T. L. Edwards, S. R. Shannon, C. Agosta, M. R. van den Broeke, H. H. Hellmer, G. Krinner, S. R. M. Ligtenberg, R. Timmermann, and D. G. Vaughan, 2015.

Century-scale simulations of the response of the West Antarctic Ice Sheet to a warming climate, The Cryosphere, 9, 1579-1600. Zhang, T., L. Ju, W. Leng, S. Price, and M. Gunzburger, 2015:

Thermomechancially coupled modelling for land-terminating glaciers: a comparison of two-Dimensional, first-order and three-dimensional, full-Stokes approaches, J. Glaciol., 61(227), doi: 10.3189/2015JoG14J220.

Joel Primack

Daniel Ceverino, Joel Primack, Avishai Dekel 2015, Formation of elongated galaxies with low masses at high redshift, MNRAS, 453, 408

Gregory F. Snyder, Jennifer Lotz, Christopher Moody, Michael Peth, Peter Freeman, Daniel Ceverino, Joel Primack, Avishai Dekel 2015, Diverse structural evolution at z > 1 in cosmologically simulated galaxies, MNRAS, 451, 4290

Adi Zolotov, Avishai Dekel, Nir Mandelker, Dylan Tweed, Inoue Shigeki, Colin DeGraf, Daniel Ceverino, Joel R. Primack, Buillermo Barro, Sandra M. Faber 2015, MNRAS, 450, 2327

Mark Danovich, Avishai Dekel, Oliver Hahn, Daniel Ceverino, Joel Primack 2015, Four phases of angular-momentum buildup in high-z galaxies: from cosmic-web streams through an extended ring to disc and bulge, MNRAS, 449, 2087

Daniel Ceverino, Avishai Dekel, Dylan Tweed, Joel Primack 2015, Early formation of massive, compact, spheroidal galaxies with classical profiles by violent disc instability or mergers, MNRAS, 447, 3291

Amy Furniss, Paul M. Sutter, J. R. Primack, A. Dominguez 2015, A correlation between hard gamma-ray sources and cosmic voids along the line of sight, MNRAS, 446, 2267

Sebastian Trujillo-Gomez, Anatoly Klypin, Pedro Colin, Daniel Ceverino, Kenza S. Arraki, Joel Primack 2015, Low-mass galaxy assembly in simulations: regulation of early star formation by radiation from massive stars, MNRAS, 446, 1140

Christopher E. Moody, Aaron J. Romanowsky, Thomas J. Cox, G. S. Novak, Joel R. Primack 2014, Simulating multiple merger pathways to the central kinematics of early-type galaxies, MNRAS, 444, 1425

L. A. Porter, R. S. Somerville, J. R. Primack, P. H. Johansson 2014, Understanding the structural scaling relations of early-type galaxies, MNRAS, 444, 942

L. A. Porter, R. S. Somerville, J. R. Primack, D. J. Croton, M. D. Covington, G. J. Graves, S. M. Faber 2014, Modelling the ages and metallicities of early-type galaxies in Fundamental Plane space, MNRAS, 445, 309

Yu Lu, Risa H. Wechsler, Rachel S. Somerville, Darren Croton, Lauren Porter, Joel Primack, Peter S. Behroozi, Henry C. Ferguson, David C. Koo, Yicheng Guo, et al. 2014, Semi-analytic Models for the CANDELS Survey: Comparison of Predictions for Intrinsic Galaxy Properties, ApJ, 795, 123

Hopkins, P., et al., Galaxies on FIRE (Feedback In Realistic Environments): stellar feedback explains cosmologically inefficient star formation, MNRAS, 445, 581 (2014)

Faucher-Giguere, C.-A., et al, Neutral hydrogen in galaxy haloes at the peak of the cosmic star formation history, MNRAS, 449, 987 (2015)

Muratov, A. L., et al., Gusty, gaseous flows of FIRE: galactic winds in cosmological simulations with explicit stellar feedback, 2015arXiv150103155M

Thomas Proffen

John D. Budai*, Jiawang Hong*, Michael E. Manley, Eliot D. Specht, ChenW. Li, Jonathan Z. Tischler, Douglas L. Abernathy, Ayman H. Said, Bogdan M. Leu, Lynn A. Boatner, Robert J. McQueeney, and Olivier Delaire, "Metallization of vanadium dioxide driven by large phonon entropy", Nature (2014) doi:10.1038/nature13865

A. Mirmelstein, A. Podlesnyak, Antonio M. dos Santos, G. Ehlers, O. Kerbel, V. Matvienko, A. S. Sefat, B. Saparov, G. J. Halder, and J. G. Tobin, Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations. Phys. Rev. B 92, 054102, 2015 - http://link.aps.org/doi/10.1103/PhysRevB.92.054102

O. Delaire, I. I. Al-Qasir, A. F. May, C. W. Li, B. C. Sales, J. L. Niedziela, J. Ma, M. Matsuda, D. L. Abernathy, and T. Berlijn, "Heavy-impurity resonance, hybridization, and phonon spectral functions in Fe1-xMxSi (M=Ir, Os)," Phys. Rev. B 91, 094307 ? Published 31 March 2015 DOI:http://link.aps.org/doi/10.1103/PhysRevB.91.094307

Monojoy Goswami, Jose M. Borreguero, and Bobby G.Sumpter , "Self-assembly and structural relaxation in a model ionomer melt," The Journal of Chemical Physics, 142, 084903 (2015), DOI:http://dx.doi.org/10.1063/1.4913517

Ewa Deelman, Christopher Carothers, Anirban Mandal, Brian Tierney, Jeffrey S Vetter, Ilya Baldin, Claris Castillo, Gideon Juve, Dariusz Kr?Vickie Lynch, Ben Mayer, Jeremy Meredith, Thomas Proffen, Paul Ruth, and Rafael Ferreira da Silva, ?PANORAMA: An approach to performance modeling and diagnosis of extreme-scale workflows,? International Journal of High Performance Computing Applications 1094342015594515, first published on July 14, 2015 doi:10.1177/1094342015594515

Alkesh Punjabi

1. Homoclinic tangle of the ideal separatrix in the DIII-D tokamak from (30, 10) + (40, 10) perturbation Alkesh Punjabi Phys. Plasmas 21, 122516 (2014)

Yevgeniy Puzyrev

"Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer", Junhao Lin, Sokrates T. Pantelides, and Wu Zhou, ACS Nano, 2015, 9 (5), pp 5189�5197

'Low-loss electron-energy-loss spectroscopy: an atomic-resolution complement of optical spectroscopies: application to graphene, M. D. Kapetanakis et al, Physical Review B, (in press, Editor?s selection).

'Role of iron impurity complexes in AlGaN/GaN HEMTs', Y. S. Puzyrev and S. T. Pantelides, Appl. Phys. Lett. 106, 053505 (2015)

'Giant thermal resistance of interlaced nanoparticles', Y. S. Puzyrev, X. Shen and S. T. Pantelides, under review in Nano Letters (2015)

'Theory of inelastic multiphonon scattering and carrier capture by defects in semiconductors: Application to capture cross sections', Georgios D. Barmparis, Y. S. Puzyrev, X.-G. Zhang and S. T. Pantelides, under review in Physical Review B?Mechanics of Free-Standing Graphene: Stretching a Crumpled Membrane?, R.

'Mechanics of Free-Standing Graphene: Stretching a Crumpled Membrane', J. T. Nicholl, H. J. Conley, N. V. Lavrik, I. Vlassiouk, Y. S. Puzyrev, V. P. Sreenivas, S. T. Pantelides, K. I. Bolotin, under review in Nature Communications (2015)

The Origin of Magnetic Ordering in Sr3YCo4O10+x', Takayoshi Kishida, Myron D. Kapetanakis et al, (in preparation).

Yun Qian

Guo Z, M Wang, Y Qian, VE Larson, SJ Ghan, M Ovchinnikov, P Bogenschutz, C Zhao, G. Lin, and T Zhou, A Sensitivity Analysis of Cloud Properties to CLUBB Parameters in the Single Column Community Atmosphere Model (SCAM5), Journal of Advances in Modeling Earth Systems, 6 (3), 829-858, 2014.

H. Yan, Y. Qian, G. Lin, L.R. Leung, B. Yang, Q. Fu, Parametric Sensitivity and Calibration for the Kain-Fritsch Convective Parameterization Scheme in the WRF Model, Climate Research, 59: 135-147, 2014.

Abhay Ram

A. E. White, N. T. Howard, A. J. Creely, M. A. Chilenski, M. Greenwald, A. E. Hubbard, J. W. Hughes, E. Marmar, J. E. Rice, J. M. Sierchio, C. Sung, J. R. Walk, D. G. Whyte, D. R. Mikkelsen, E. M. Edlund, C. Kung, C. Holland, J. Candy, C. C. Petty, M. L. Reinke and C. Theiler, ``Nonlinear gyrokinetic simulations of the I-mode high confinement regime and comparisons with experiment,'' Phys. Plasmas 22, 056109 (2015); http://dx.doi.org/10.1063/1.4921150

M. Greenwald et al., ``20 Years of Research on the Alcator C-Mod Tokamak,'' Phys. Plasmas 21, 110501, 2014.

J. Ruiz Ruiz, Y. Ren, W. Guttenfelder, A. E. White, S. M. Kaye, B. P. Leblanc, E. Mazzucato, K. C. Lee, C. W. Domier, D. R. Smith, and H.Yuh, ``Stabilization of Electron-Scale Turbulence by Electron Density Gradient in NSTX,'' Submitted to Physics of Plasmas in August 2015.

N. T Howard et al., ``Enhanced Heat Transport in Tokamak Plasmas Due to Cross-Scale Coupling of Plasma Turbulence,'' Submitted to Nuclear Fusion (2015).

N. T. Howard et al., ``Fidelity of Reduced and Realistic Electron Mass Ratio Multi-Scale Gyrokinetic Simulations of Tokamak Discharges,'' Plasma Physics and Controlled Fusion 57 065009 (2015).

N. T. Howard et al., ``Synergistic Cross-Scale Coupling of Turbulence in a Tokamak Plasma,'' Physics of Plasmas 21 112510 (2014).

A.J. Creely, A.E. White, E.M. Edlund, N.T. Howard, A.E. Hubbard,``Perturbative Thermal Diffusivity from Partial Sawtooth Crashes in Alcator C-Mod,'' Submitted to Nuclear Fusion in July 2015.

A. E. White et al., ``Weimer Award: Reduction of core turbulence and transport in I-mode and comparisons with nonlinear gyrokinetic simulations,'' American Physical Society - Division of Plasma Physics New Orleans, LA October 2014 Poster.

C. Sung et al., ``Validation study of gyrokinetic simulation (GYRO) near the edge in Alcator C-Mod ohmic discharges,'' American Physical Society - Division of Plasma Physics New Orleans, LA October 2014 Contributed Talk.

C. Sung, ``Experimental study of turbulent heat transport in Alcator C-Mod,'' MIT PHD thesis 2015.

M. Greenwald, ``Alcator C-Mod and the High-Field Approach to Fusion,'' Chapter 11, in ``Magnetic Fusion Energy: From Experiments to Power Plants,'' edited by Dr Hutch Neilson, to be published by Elsevier-Woodhead Publishing.

D. R. Ernst, K. H. Burrell, W. Guttenfelder, T. L. Rhodes, A. M. Dimits, R. Bravenec, B. A. Gri- erson, C. Holland, N.C. Luhmann Jr, A. Marinoni, G.R. McKee, T. Munsat, C.C. Petty, J.C. Rost, L. Schmitz, B. Tobias, G. Wang, S.E. Zemedkun, L. Zeng, ``Role of Density Gradient Driven Trapped Electron Modes in the H-Mode Inner Core with Electron Heating,'' APS-DPP invited paper, to be presented November (2015).

D. R. Ernst, K. H. Burrell, W. Guttenfelder, T. L. Rhodes, L. Schmitz, A. M. Dimits, R. Bravenec, E. J. Doyle, B. A. Grierson, C. Holland, N. C. Luhmann Jr, A. Marinoni, G. R. McKee, T. Munsat, C. C. Petty, J. C. Rost, G. M. Staebler, B. Tobias, G. Wang, S. E. Zemedkun, L. Zeng and the DIII-D Team, ``Studies of H-Mode Electron Transport and Turbulence in DIII-D Using Modulated ECH,'' 2015 US/EU Transport Task Force Workshop, Salem, Massachusetts, April 28th-May 1st.

D. R. Ernst, K. H. Burrell, W. Guttenfelder, T. L. Rhodes, L. Schmitz, A. M. Dimits, E. J. Doyle, B. A. Grierson, M. Greenwald, C. Holland, G. R. McKee, R. Perkins, C. C. Petty, J. C. Rost, D. Truong, G. Wang, L. Zeng and the DIII-D and Alcator C-Mod Teams, ``Controlling H-Mode Particle Transport with Modulated Electron Heating in DIII-D and Alcator C-Mod via TEM Turbulence,'' Invited Oral Paper, 2014 IAEA EX2-3, St. Petersburg, Russia. General Atomics Report GA-A27966 and MIT PSFC Report JA-14-27.

D. R. Ernst and APS-DPP Public Information Committee, ``Using radio waves to control the density in a fusion plasma,'' http://www.sciencenewsline.com/articles/2014102820230008. html http://www.sciencedaily.com/releases/2014/10/141028122606.htm, October (2014).

Bala Ramachandran

G. L. Gutsev, L. E. Johnson, K. G. Belay, C. A. Weatherford, L. G. Gutsev, and B. R. Ramachandran, "Structure and magnetic properties of Fe12X clusters," Chem. Phys. 430, 62-68 (2014).

G. L. Gutsev, L. E. Johnson, K. G. Belay, C. A. Weatherford, L. G. Gutsev, and B. R. Ramachandran, "Structure and magnetic properties of FenGd clusters, n = 12 – 19," Eur. Phys. J. D. 68, 81-90 (2014).

G. L. Gutsev, C. A. Weatherford, B. R. Ramachandran, L. G. Gutsev, W.-J. Zheng, O. C. Thomas, and Kit H. Bowen, "Photoelectron spectra and structure of the Mnn– anions (n = 2 – 16)." J. Chem. Phys. 143, 044306 (2015).

A. S. Hassan, A. Navulla, L. Meda, B. R. Ramachandran, and C. D. Wick, "Molecular Mechanisms for the Lithiation of Ruthenium Oxide (RuO2) Nanoplates as Lithium-Ion Battery Anode Materials: An Experimentally Motivated Computational Study," J. Phys. Chem. C, 119, 9705-9713 (2015). DOI: 10.1021/jp5123536

Parthasarathi Ramakrishnan

J. S. Lupoi, S.Singh, R. Parthasarathi, B. A. Simmons, and R. J. Henry, Recent Innovations in Analytical Methods for the Qualitative and Quantitative Assessment of Lignin. Renewable & Sustainable Energy Reviews 49 (2015) 871-906.

A.George, A. Brandt-Talbot, S. Shikh Mohd, D. Klein-Marcuschamer, R. Parthasarathi, K.Tran, N.Sun, N.Sathitsuksanoh, J. Shi, V.Stavila, S.Singh, , B.Holmes, T. Welton, B.A. Simmons, J.P.Hallett. Design of low-cost ionic liquids for biomass pretreatment Green Chem. 17 (2015) 1728-1734.

Parthasarathi, K. Balamurugan, Jian Shi, V. Subramanian, Blake A. Simmons, and Seema Singh, Molecular Dynamics Simulation study on the Dissolution of Cellulose in Ionic Liquid-Water Mixture, J. Phys. Chem B

Jian Sun, Jian Shi, R. Parthasarathi, T. Dutta, Blake A. Simmons, Seema Singh. Integrated One-pot Conversion of Biomass into Biofuels using Renewable Ionic Liquids and Carbon Dioxide Nature Energy,

Vitalie Stavila, R. Parthasarathi, Ryan Davis, K. Sale, B. Simmons, S. Singh, Mark D. Allendorf, MOF-Based Catalysts for Hydrogenolysis of Lignin Model Compounds, ACS Catalysis)

Ashwin Ramasubramaniam

Fampiou, I.; Ramasubramaniam, A. The Influence of Support Effects on CO Oxidation Kinetics on Graphene-Supported Pt13 Nanoclusters, J. Phys. Chem. C 2015, 119, 8703.

David Randall

Thayer-Calder, K., and D. A. Randall, 2015: Examining Boundary Layer Quasi-Equilibrium with Cloud Model Simulations. Geophys. Res. Lett., 42, doi:10.1002/2014GL062649.

Firl, G., and D. A. Randall, 2015: Fitting and Analyzing Large-Eddy Simulations Using Multiple Trivariate Gaussians. J. Atmos. Sci.,72, 1094-1116.doi: http://dx.doi.org/10.1175/JAS-D-14- 0192.1.

Arnold, N. P., M. Branson, Z. Kuang, D. A. Randall, and E. Tziperman, 2015: MJO intensification with warming in the super-parameterized CESM. J. Climate, 28, 2706-2724. doi: http://dx.doi.org/10.1175/JCLI-D-14-00494.1

Randall, D. A., C. DeMott, C. Stan, M. Khairoutdinov, J. Benedict, R. McCrary, and K. Thayer- Calder, 2015: Simulations of the tropical general circulation with a multiscale global model. Yanai Memorial Volume, a Meteorological Monograph published by the American Meteorological Society.

Vahid Ranjbar

Z. Duan, M. Bai, D. P. Barber and Q. Qin, A Monte-Carlo simulation of the equilibrium beam polarization in ultra-high energy electron (positron) storage rings, NIM A 793, 81 (2005).

Z. Duan and Q. Qin, Simulations to study the static polarization limit for RHIC lattice, arXiv:1504.06854, accepted by Chinese Physics C.

V. H. Ranjbar, Approximations for crossing two nearby spin resonances Phys.Rev.ST Accel.Beams 18 (2015) 1, 014001

4. O. Tresca, et. al. Spectral Modification of Shock Accelerated Ions Using a Hydrodynamically Shaped Gas Target, 115, 094802 (2015)

Dan T. Abell, Dominic Meiser, Vahid H. Ranjbar, Desmond P. Barber, Accurate and efficient spin integration for particle accelerators Phys.Rev.ST Accel.Beams 18 (2015) 024001

H. Huang (Brookhaven) et al.. Overcoming horizontal depolarizing resonances with multiple tune, Phys.Rev.ST Accel.Beams 17 (2014) 8, 081001

Andrew Rappe

Saldana-Greco, D., Lee, C.-W., Yuan, D., and Rappe, A. M., ¡°Structural and magnetic reconstruction of themodynamically stable CaMnO3 (001) surfaces¡±, Physical Review B, Under Review, (2015), http://arxiv.org/pdf/1504.05251.pdf

Islam, M. A., Saldana-Greco, D., Gu, Z., Wang, F., Breckenfeld, E., Lei, Q., Xu, R., Hawley, C. J., Xi, X. X., Martin, L. W., Rappe, A. M., and Spanier, J. E., ¡°Chemically-switchable ultraviolet luminescence from interfacial two- dimensional electron gas¡±, Physcial Review Letters, Under Review, (2015).

Baeumer, C., Saldana-Greco, D., Martirez, J. M. P., Rappe, A. M., Shim, M., and Martin, L.W., ¡°Ferroelectrically Driven Spatial Carrier Density Modulation in Graphene¡±, Nature Communications 6, 6136, (2015)

J. M. P. Martirez, S. Kim , E. H. Morales B. T. Diroll, M. Cargnello, T. R. Gordon ,C. B. Murray , D. A. Bonnell , and A. M. Rappe, "Synergistic Oxygen Evolving Activity of a TiO2 Rich Reconstructed SrTiO3(001) Surface" J. Am. Chem. Soc. 137, 2939 (2015)

J. A. Brehm, S. M. Young, F. Zheng, and A. M. Rappe, "First-principles calculation of the bulk photovoltaic effect in the polar compounds LiAsS2, LiAsSe2, and NaAsSe2", J. Chem. Phys. 141, 204704 (2014)

F. Zheng, H. Takenaka, F. Wang, N. Z. Koocher, and A. M. Rappe, "First- principles calculations of the bulk photovoltaic effect in CH3NH3PbI3 and CH3NH3PbI3-xClx" J. Phys. Chem. Lett. 6, 31 (2015)

S. Liu, F. Zheng, N. Z. Koocher, H. Takenaka, F. Wang, and A. M. Rappe, "Ferroelectric Domain Wall Induced Band Gap Reduction and Charge Separation in Organometal Halide Perovskite" J. Phys. Chem. Lett. 6, 693 (2015)

Schick, J. T., Jiang, L., Saldana-Greco, D., and Rappe, A. M., "Coupling between octahedral rotations and local polar displacement in WO3/ReO3 superlattices", Physical Review B, 89, 195304 (2014)

Jiang, L., Saldana-Greco, D., Schick, J. T., and Rappe, A. M.," Enhanced charge ordering transition in doped CaFeO3 through steric templating", Physical Review B, 89, 235106 (2014).

Huon, A., Lang, A. C., Saldana-Greco, D., Lim, J. S., Moon, E. J., Rappe, A. M., Taheri, M. L., and May, S. J., "Electronic transition above room temperature in CaMn7O12 films", Applied Physics Letters, Under review, (2015)

Philip Rasch

Wang H., P.J. Rasch, R.C. Easter, B. Singh, R. Zhang, P.L. Ma, Y. Qian, S.J .Ghan, and N. Beagley. (2014). Using an Explicit Emission Tagging Method in Global Modeling of Source-Receptor Relationships for Black Carbon in the Arctic: Variations, Sources and Transport Pathways. Journal of Geophysical Research. 119(12), 12,888-12,909. doi:10.1002/2014JD022297

Yan, H., Y. Qian, C. Zhao, H. Wang, M. Wang, B. Yang, X. Liu, and Q. Fu. (2015). A new approach to modeling aerosol effects on East Asian climate: Parametric uncertainties associated with emissions, cloud microphysics, and their interactions. Journal of Geophysical Research – Atmosphere, 120. doi:10.1002/2015JD023442

Yoon, J.-H., Wang S.-Y., Kravitz B., Hipps L., Gillies R., and Rasch, P.J. (2015). Increasing water cycle extremes in California and relation to ENSO cycle under global warming. Nature Communications. in press •

Yoon, J.-H., Wang, S.-Y., Kravitz B., Hipps L., Gillies, R., and Rasch, P. J. (2015). Extreme fire season in California: a glimpse into the future?. Bulletin of the American Meteorological Society, doi:10.1175/BAMS-D-15-00114.1.

Yoon, J.-H., Rasch, P. J., Wang H., Vinoj V., and Ganguly, D. (2015). Impacts of carbonaceous aerosols on hydrological cycle over the Northern Africa, revised and submitted back to Atmospheric Science Letters •

Zhang R, H Wang, Y Qian, PJ Rasch, RC Easter, PL Ma, B Singh, J Huang, and Q Fu. 2015. Quantifying sources, transport, deposition, and radiative forcing of black carbon over the Himalayas and Tibetan Plateau. Atmospheric Chemistry and Physics, 15, 6205-6223. doi:10.5194/acp-15-6205-2015 •

Zhang R, H Wang, DA Hegg, Y Qian, SJ Doherty, C Dang, PL Ma, PJ Rasch, and Q Fu. 2015. Quantifying sources of black carbon in Western North America using observationally based analysis and an emission tagging technique in the Community Atmosphere Model, Atmospheric Chemistry and Physics Discussion, 15, 12957-13000. doi:10.5194/acpd-15-12957-2015

Sergey Rashkeev

Fahhad H. Alharbi, Sergey N. Rashkeev, Fedwa El-Mellouhi, Hans P. Luthi, Nouar Tabet, and Sabre Kais. An Efficient Descriptor Model for Designing Materials for Solar Cells. Nature Publishing Group: Computational Materials (accepted for publication 08/28/2015; NPJCOMPUMATS-00036).

Lourdes G. Salamanca-Riba, Romaine A. Isaacs, Melburne C. LeMieux, Jiayu Wan, Karen Gaskell, Yeping Jiang, Manfred Wuttig, Azzam N. Mansour, Sergey N. Rashkeev, Maija M. Kuklja, Peter Y. Zavalij, Jaime R. Santiago, and Liangbing Hu. Synthetic Crystals of Silver with Carbon: 3-D Epitaxy of Carbon Nanostructures in the Silver Lattice. Advanced Functional Materials 25, N 30, 4768-4777 (2015); doi: 10.1002/adfm.201501156.

Sergey N. Rashkeev, Fedwa El-Mellouhi, Sabre Kais, and Fahhad H. Alharbi. Domain Walls Conductivity in Hybrid Organometallic Perovskites and Their Essential Role in CH3NH3PbI3 Solar Cell High Performance. Nature Publishing Group: Scientific Reports 5, 11467 (2015); doi: 10.1038/srep11467.

R. Tsyshevsky, S. Rashkeev, M. Kuklja, Defect states at organic?inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface. Surface Science, 2015, 637, 19-28.

Roman Tsyshevsky, Philip Pagoria, and Maija M. Kuklja, Computational Design of Novel Energetic Materials: dinitro-bis-triazolo-tetrazine (DNBTT), J. Phys. Chem. C 2015, 119, 8512-8521.

William Joost, Sreeramamurthy Ankem, Maija M. Kuklja, A Modified Embedded Atom Method Potential for the Titanium-Oxygen System, Modelling Simul. Mater. Sci. Eng. 23 (2015) 015006 (18pp).

R. Tsyshevsky, P. Pagoria, M. Zhang, A. Racoveanu, A. DeHope, D. Parrish and M. M. Kuklja, Synthesis, Crystal Structure, and Decomposition Kinetics of 3,4-Bis(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazole-1-oxide (BNFF), J. Phys. Chem. C, 2015, 119 (7), pp 3509-3521.

M. Kuklja, R. Tsyshevsky, O. Sharia, Effect of polar surfaces on decomposition of molecular materials, J. Am. Chem. Soc., 2014, 136 (38), pp 13289-13302.

R.Tsyshevsky, O.Sharia, M. Kuklja, Optical Absorption Energies of Molecular Defects in Pentaerythritol Tetranitrate Crystals: Quantum Chemical Modeling, J. Phys. Chem. C, 2014, 118 (46), pp 26530-26542.

Y. Cherner, M. Kukla, O. Bunina, L. Hobbs, Customizable Virtual X-Ray Laboratory: An Innovative Tool for Interactive Online Teaching and Learning, Acta Cryst. (2014), A70, C1272.

R.Tsyshevsky, O.Sharia, M. Kuklja, Energies of Electronic Transitions of PETN molecules and crystals, J. Phys. Chem. C, 2014, 118 (18), 9324-9335.

M.M. Kuklja, E.A. Kotomin, O. Sharia, Y.A. Mastrikov, J. Maier, Radiation defects in complex perovskite solid solutions, Nuclear Instruments and Methods in Physics Research B, 326, 243-246, 2014.

Maija M. Kuklja, Roman Tsyshevsky, and Onise Sharia, Comparative Analysis of Defect-Induced Effects on Thermal Stability of beta- and delta- HMX: First Principles Modeling, submitted to IDS proceedings, 2014.

Roman Tsyshevsky, Philip Pagoria and Maija M. Kuklja, Synthesis and thermal stability of the novel explosive materials BNFF, BNFF-1 and ANFF-1, submitted to IDS proceedings, 2014.

Lawrence Rauchwerger

C. Oancea and L. Rauchwerger, ?Scalable Conditional Induction Variable (CIV) Analysis, Int. Symposium on Code Generation and Optimization, San Francisco, CA, Feb. 2015.

Harshvardhan, Brandon West, Adam Fidel, Nancy M. Amato, Lawrence Rauchwerger, A Hybrid Approach To Processing Big Data Graphs on Memory-Restricted Systems, in Proc. Int. Par. and Dist. Proc. Symp. (IPDPS), May 2015

Ioannis Papadopoulos, Nathan Thomas, Adam Fidel, Nancy M. Amato, Lawrence Rauchwerger,STAPL-RTS: An Application Driven Runtime System, in the Proc. 26th Int. Conf. on Supercomputing(ICS), 2015

Mani Zandifar, Mustafa Abduljabbar, Alireza Majidi, Nancy Amato, Lawrence Rauchwerger and David Keyes, Composing Algorithmic Skeletons to Express High-Performance Scientific Applications, in the Proc. 26th Int. Conf. on Supercomputing (ICS), 2015

Asynchronous Nested Parallelism for Dynamic Applications in Distributed Memory Ioannis Papadopoulos, Nathan Thomas, Adam Fidel, Dielli Hoxha, Nancy M. Amato, and Lawrence Rauchwerger, in the Proc. of the Workshop on Languages and Compilers for Parallel Computing (LCPC), Springer (LNCS), 2015 (to appear).

W. Daryl Hawkins, Teresa S. Bailey, Marvin L. Adams, Peter N. Brown, Adam J. Kunen, Michael P. Adams, Timmie Smith, Nancy M. Amato, Lawrence Rauchwerger, Validation of Full-Domain Massively Parallel Transport Sweep Algorithms, Trans. Amer. Nucl. Soc., 111,2014, pp. 699?702.

Troy McMahon and Shawna Thomas and Nancy M. Amato, Sampling Based Motion Planning with Reachable Volumes: Theoretical Foundations, Proceedings of the {IEEE} International Conference Robotics and Automation (ICRA), 2014.

Roger Pearce and Maya Gokhale and Nancy M. Amato, Faster Parallel Traversal of Scale Free Graphs at Extreme Scale with Vertex Delegates, Proceedings of the {ACM/IEEE} Supercomputing Conference (SC), 2014.

Adam Fidel and Sam Ade Jacobs and Shishir Sharma and Nancy M. Amato and Lawrence Rauchwerger, Using Load Balancing to Scalably Parallelize Sampling-Based Motion Planning Algorithms, IPDPS, 2014, Phoenix, Arizona.

Harshvardhan and Brandon West and Adam Fidel and Nancy M. Amato and Lawrence Rauchwerger, A Hybrid Approach to Processing Big Data Graphs on Memory-Restricted Systems, IPDPS, http://dx.doi.org/10.1109/IPDPS.2015.28, Hyderabad, India, 2015.

Jaideep Ray

J. Ray, Z. Hou, M. Huang, K. Sargsyan and L. Swiler,"Bayesian calibration of the Community Land Model using surrogates" SIAM Journal on Uncertainty Quantification, 3(1):199-233, 2015

John Rehr

M.A. Beckwith, W. Ames, F.D. Vila, V. Krewald, D.A. Pantazis, C. Mantel, J. Pecaut, M. Gennari, C. Duboc, M.-N. Collomb, J. Yano, J.J. Rehr, F. Neese, S. DeBeer, "How accurately can Extended X-ray Absorption Spectra be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II", J. Am. Chem. Soc., in press.

K. Gilmore, J. Vinson, E.L. Shirley, D. Prendergast, C.D. Pemmaraju, J.J. Kas, F.D. Vila, J.J. Rehr, "Efficient implementation of core-excitation Bethe?Salpeter equation calculations", Comput. Phys. Comm., in press.

C. Vorwerk, K. Jorissen, J.J. Rehr, T. Ahmed, "Real-space multiple- scattering Hubbard model calculations for d-and f-state materials", J. Synchrotron Radiat. 22 (2015) 1042.

J.J. Kas, F.D. Vila, J.J. Rehr, S.A. Chambers, "Real-time cumulant approach for charge-transfer satellites in x-ray photoemission spectra", Phys. Rev. B 91 (2015) 121112.

R. Thomas, J. Kas, P. Glatzel, M. Al Samarai, F.M.F. de Groot, R.A. Mori, M. Kavcic, M. Zitnik, K. Bucar, J.J. Rehr, M. Tromp, "Resonant Inelastic X-ray Scattering of molybdenum oxides and sulfides", J. Phys. Chem. C 119 (2015) 2419.

S.M. Story, J.J. Kas, F.D. Vila, M.J. Verstraete, J.J. Rehr, "Cumulant expansion for phonon contributions to the electron spectral function", Phys. Rev. B 90 (2015) 195135.

Thomas Reichler

Staten, P. W., T. Reichler, and J. Lu (2015): The transient circulation response to radiative forcings and surface warming, J. Climate,27, 9323-9336, DOI: 10.1175/JCLI-D-14-00035.1.

Chuang Ren

H. Wen, R. Yan, A. V. Maximov, and C. Ren, ���Linear regime of two-plasmon decay and stimulated Raman scattering instability near the quarter-critical density in plasmas,��� Physics of Plasmas 22, 052704 (2015); doi: 10.1063/1.4919959

Hector Rivera Jacquez

New two-photon BODIPY-based fluorescent probe: Linear photophysics, stimulated emission and ultrafast spectroscopy Kevin D. Belfield, Mykhailo V. Bondar, Binglin Sui, Dane Anderson, Hector J. Rivera-Jacquez, Art�m E. Masunov

Barrett Rogers

``Fast flows as drivers of Pi1B pulsations and Alfvenic aurora at substorm onset'', M. R Lessard, C. G Mouikis1, Y. Ge1, M. J. Engebretson, H. J. Singer, B. N. Rogers, to appear in J. Geophys. Res.

``Magnotogenesis Through Convection in Barotropic Fluids'', E. Miller and B. N. Rogers, to appear in Phys. Plasmas

``3D Turbulence Simulations of the Large Plasma Device'', D. Fisher and B. Rogers, to appear in Phys. Plasmas

``Nonlinear Stabilization of the Kelvin Helmholtz Instability by a Magnetic Field '', B. Zhu and B. Rogers, to appear in Phys. Plasmas (2015)

``Gyrokinetic simulations of collisionless reconnection in inhomogeneous plasmas'', S. Kobayashi, B. Rogers, R. Numata, Phys. of Plasmas Lett. 21, 040704 (2014)

``A Study of Asymmetric Reconnection Scaling in the Lyon-Fedder-Mobarry Code'', J. E. Ouellette, J. G. Lyon, B. N. Rogers, J. Geophys. Res. Space Physics, 119, doi:10.1002/2013JA019366

``Properties of Outflow-Driven Sawtooth Substorms'', J. E. Ouellette, O. J. Brambles, J. G. Lyon, W. Lotko , and B. N. Rogers, J. Geophys. Res. Space Physics, DOI: 10.1002/jgra.50309

``Plasma turbulence in the scrape-off layer of tokamak devices'', Paolo Ricci and B. N. Rogers, Phys. Plasmas Lett. 20, 010702

Daniel Rokhsar

Lichius A, Bidard F, Buchholz F, Le Crom S, Martin J, Schackwitz W, Austerlitz T, Grigoriev IV, Baker SE, Margeot A, Seiboth B, Kubicek CP. (2015) Genome sequencing of the Trichoderma reesei QM9136 mutant identifies a truncation of the transcriptional regulator XYR1 as the cause for its cellulase-negative phenotype. BMC Genomics. 16(1):326.

Dhillon B, Feau N, Aerts AL, Beauseigle S, Bernier L, Copeland A, Foster A, Gill N, Henrissat B, Herath P, LaButti KM, Levasseur A, Lindquist EA, Majoor E, Ohm RA, Pangilinan JL, Pribowo A, Saddler JN, Sakalidis ML, de Vries RP, Grigoriev IV, Goodwin SB, Tanguay P, Hamelin RC. (2015) Horizontal gene transfer and gene dosage drives adaptation to wood colonization in a tree pathogen. Proc Natl Acad Sci U S A. 112(11):3451-3456.

Kohler A, Kuo A, Nagy LG, Morin E, Barry KW, Buscot F, Canbäck B, Choi C, Cichocki N, Clum A, Colpaert J, Copeland A, Costa MD, Doré J, Floudas D, Gay G, Girlanda M, Henrissat B, Herrmann S, Hess J, Högberg N, Johansson T, Khouja HR, LaButti K, Lahrmann U, Levasseur A, Lindquist EA, Lipzen A, Marmeisse R, Martino E, Murat C, Ngan CY, Nehls U, Plett JM, Pringle A, Ohm RA, Perotto S, Peter M, Riley R, Rineau F, Ruytinx J, Salamov A, Shah F, Sun H, Tarkka M, Tritt A, Veneault-Fourrey C, Zuccaro A; Mycorrhizal Genomics Initiative Consortium, Tunlid A, Grigoriev IV, Hibbett DS, Martin F. (2015) Convergent losses of decay mechanisms and rapid turnover of symbiosis genes in mycorrhizal mutualists. Nature Genet. 47(4):410-415.

Hori C, Ishida T, Igarashi K, Samejima M, Suzuki H, Master E, Ferreira P, Ruiz-Dueñas FJ, Held B, Canessa P, Larrondo LF, Schmoll M, Druzhinina IS, Kubicek CP, Gaskell JA, Kersten P, St John F, Glasner J, Sabat G, Splinter BonDurant S, Syed K, Yadav J, Mgbeahuruike AC, Kovalchuk A, Asiegbu FO, Lackner G, Hoffmeister D, Rencoret J, Gutiérrez A, Sun H, Lindquist E, Barry K, Riley R, Grigoriev IV, Henrissat B, Kües U, Berka RM, Martínez AT, Covert SF, Blanchette RA, Cullen D. (2014) Analysis of the Phlebiopsis gigantea genome, transcriptome and secretome provides insight into its pioneer colonization strategies of wood. PLoS Genet. 10(12):e1004759.

Hurley JM, Dasgupta A, Emerson JM, Zhou X, Ringelberg CS, Knabe N, Lipzen AM, Lindquist EA, Daum CG, Barry KW, Grigoriev IV, Smith KM, Galagan JE, Bell-Pedersen D, Freitag M, Cheng C, Loros JJ, Dunlap JC.(2014) Analysis of clock-regulated genes in Neurospora reveals widespread posttranscriptional control of metabolic potential. Proc Natl Acad Sci U S A. 111(48):16995-7002.

Lichius A, Bidard F, Buchholz F, Le Crom S, Martin J, Schackwitz W, Austerlitz T, Grigoriev IV, Baker SE, Margeot A, Seiboth B, Kubicek CP. (2015) Genome sequencing of the Trichoderma reesei QM9136 mutant identifies a truncation of the transcriptional regulator XYR1 as the cause for its cellulase-negative phenotype. BMC Genomics. 16(1):326.

Dhillon B, Feau N, Aerts AL, Beauseigle S, Bernier L, Copeland A, Foster A, Gill N, Henrissat B, Herath P, LaButti KM, Levasseur A, Lindquist EA, Majoor E, Ohm RA, Pangilinan JL, Pribowo A, Saddler JN, Sakalidis ML, de Vries RP, Grigoriev IV, Goodwin SB, Tanguay P, Hamelin RC. (2015) Horizontal gene transfer and gene dosage drives adaptation to wood colonization in a tree pathogen. Proc Natl Acad Sci U S A. 112(11):3451-3456.

Kohler A, Kuo A, Nagy LG, Morin E, Barry KW, Buscot F, Canb�ck B, Choi C, Cichocki N, Clum A, Colpaert J, Copeland A, Costa MD, Dor� J, Floudas D, Gay G, Girlanda M, Henrissat B, Herrmann S, Hess J, H�gberg N, Johansson T, Khouja HR, LaButti K, Lahrmann U, Levasseur A, Lindquist EA, Lipzen A, Marmeisse R, Martino E, Murat C, Ngan CY, Nehls U, Plett JM, Pringle A, Ohm RA, Perotto S, Peter M, Riley R, Rineau F, Ruytinx J, Salamov A, Shah F, Sun H, Tarkka M, Tritt A, Veneault-Fourrey C, Zuccaro A; Mycorrhizal Genomics Initiative Consortium, Tunlid A, Grigoriev IV, Hibbett DS, Martin F. (2015) Convergent losses of decay mechanisms and rapid turnover of symbiosis genes in mycorrhizal mutualists. Nature Genet. 47(4):410-415.

Hori C, Ishida T, Igarashi K, Samejima M, Suzuki H, Master E, Ferreira P, Ruiz-Due�as FJ, Held B, Canessa P, Larrondo LF, Schmoll M, Druzhinina IS, Kubicek CP, Gaskell JA, Kersten P, St John F, Glasner J, Sabat G, Splinter BonDurant S, Syed K, Yadav J, Mgbeahuruike AC, Kovalchuk A, Asiegbu FO, Lackner G, Hoffmeister D, Rencoret J, Guti�rrez A, Sun H, Lindquist E, Barry K, Riley R, Grigoriev IV, Henrissat B, K�es U, Berka RM, Mart�nez AT, Covert SF, Blanchette RA, Cullen D. (2014) Analysis of the Phlebiopsis gigantea genome, transcriptome and secretome provides insight into its pioneer colonization strategies of wood. PLoS Genet. 10(12):e1004759.

Hurley JM, Dasgupta A, Emerson JM, Zhou X, Ringelberg CS, Knabe N, Lipzen AM, Lindquist EA, Daum CG, Barry KW, Grigoriev IV, Smith KM, Galagan JE, Bell-Pedersen D, Freitag M, Cheng C, Loros JJ, Dunlap JC.(2014) Analysis of clock-regulated genes in Neurospora reveals widespread posttranscriptional control of metabolic potential. Proc Natl Acad Sci U S A. 111(48):16995-7002.

Tony Rollett

J. Lind, S.F. Li, R. Pokharel, U. Lienert, A.D. Rollett, and R.M. Suter. Tensile twin nucleation events coupled to neighboring slip observed in three dimensions. Acta Materialia, 76:213-220, 2014.

R. Pokharel, J. Lind, A.K. Kanjarala, R.A. Lebensohn, S.F. Li, P. Kenesei, R.M. Suter, and A.D. Rollett. Polycrystal plasticity: Comparison between grain scale observations of deformation and simulations. Annual Reviews of Condensed Matter Physics, 5:317-346, 2014.

Reeju Pokharel, Jonathan Lind, Shiu Fai Li, Peter Kenesei, Ricardo A Lebensohn, Robert M Suter, and Anthony D Rollett. In-situ observation of bulk 3d grain evolution during plastic deformation in polycrystalline cu. International Journal of Plasticity, 67:217-234, 2015.

Albert Cerrone, Clayton Stein, Reeju Pokharel, Christopher Hefferan, Jonathan Lind, Harris Tucker, Robert Suter, Anthony Rollett, and Anthony Ingraffea. Implementation and verification of a microstructure-based capability for modeling microcrack nucleation in LSHR at room temperature. Modelling and Simulation in Materials Science and Engineering, 23(3):035006, 2015.

C. A. Stein, A. Cerrone, S.-B. Lee T. Ozturk, P. Kenesei, H. Tucker, R. Pokharel, C. Hefferan, J. Lind, R. M. Suter, A. R. Ingraffea, and A. D. Rollett. Fatigue crack initiation, slip localization and twin boundaries in a nickel-based superalloy. Current Opinion In Solid State and Materials Science, 18(4):244-252, 2014.

Paul Wynblatt and Dominique Chatain. Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag equilibrated on Ni substrates. Part 1 computer simulations. Journal of Materials Science, 50(15):5262-5275, 2015.

Dominique Chatain, Paul Wynblatt, Anthony D. Rollett, and Gregory S. Rohrer. Importance of interfacial step alignment in hetero-epitaxy and orientation relationships: the case of Ag equilibrated on Ni substrates. part 2 experiments. Journal of Materials Science, 50(15):5276-5285, 2015.

Barbara Romanowicz

French, S. W., Y. Zheng, B. Romanowicz and K. Yelick (2015) Parallel Hessian assembly for Seismic Waveform inversion using Global updates, Proceedings of the 29th IEEE International Parallel and Distributed Processing Symposium (2015) doi:10.1109/IPDPS.2015.58.

French, S. W. and B. Romanowicz (2015) Broad plumes Rooted At The Base Of The Earth's Mantle Beneath Major Hotspots, Nature, 525, 95-99.

David Romps

W. Langhans, D.M. Romps, “The origin of water-vapor rings in tropical oceanic cold pools,” Geophysical Research Letters, in press, 2015

J.P. Edman, D.M. Romps, “Self-consistency tests of large-scale-dynamics parameterizations for single-column modeling,” Journal of Advances in Modeling Earth Systems, vol. 7, no. 1, 320–334, 2015

W. Langhans, K. Yeo, D.M. Romps, “Lagrangian investigation of the precipitation efficiency of convective clouds,” Journal of the Atmospheric Sciences, vol. 72, no. 3, 1045-1062, 2015

D.M. Romps, "Rayleigh damping in the free troposphere," Journal of the Atmospheric Sciences, vol. 71, no. 2, 553-565, 2014

James Rosenzweig

G. Wittig, O. Karger, A. Knetsch, Y. Xi, A. Deng, J.B. Rosenzweig, D.L. Bruhwiler, J. Smith, G.G. Manahan, Z.-M. Sheng, D.A. Jaroszynski and B. Hidding, "Optical plasma torch electron bunch generation in plasma wakefield accelerators," Phys. Rev. ST Accel. Beams 18, 081304 (2015).

G. Andonian, O. Williams, S. Barber, D.L. Bruhwiler, P. Favier, M. Fedurin, K. Fitzmorris, A. Fukasawa, P. Hoang, K. Kusche, B. Naranjo, B. O?Shea, P. Stoltz, C. Swinson, A. Valloni, and J.B. Rosenzweig, "Planar-Dielectric- Wakefield Accelerator Structure Using Bragg-Reflector Boundaries," Phys. Rev. Lett. 113, 264801 (2014).

B. Hidding, G. Manahan, O. Karger, A. Knetsch, G. Wittig, D. Jaroszynski, Z.-M. Sheng, Y. Xi, A. Deng, J.B. Rosenzweig, G. Andonian, A. Murokh, G. Pretzler, D.L. Bruhwiler and J. Smith, "Ultrahigh Brightness Bunches from Hybrid Plasma Accelerators as Drivers of 5th Generation Light Sources," Journal of Physics B: Atomic, Molecular and Optical Physics 47, 234010 (2014).

Kevin Rosso

J. Autschbach, N. Govind, R. Atta-Fynn, E.J. Bylaska, J.H. Weare, and W.A. de Jong (2015) "Computational tools for predictive modeling of properties in complex actinide systems" in Computational Methods in Lanthanide and Actinide Chemistry,

Ed. M. Dolg, Wiley, April 2015 Fulton, John L., Niranjan Govind, Thomas Huthwelker, Eric J. Bylaska, Aleksei Vjunov, Sonia Pin, and Tricia D. Smurthwaite. "Electronic and Chemical State of Aluminum from the Single-(K) and Double-Electron Excitation (KLII&III, KLI) X-ray Absorption Near-Edge Spectra of α-Alumina, Sodium Aluminate, Aqueous Al3+�(H2O) 6, and Aqueous Al (OH) 4�." The Journal of Physical Chemistry B 119, no. 26 (2015): 8380- 8388.

Y. Chen, E.J. Bylaska, and J.H. Weare (2015) "Chapter 4: 1St Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of the Bulk, Surface and Mineral/Aqueous Fluid Interface" in Molecular Modeling of Geochemical Reactions: An Introduction, Ed. J. Kubicki, Wiley (in press 2015).

Edward Rubin

Abdul Rahman, N. et al. (2015) A molecular survey of Australian and North American termite genera indicates that vertical inheritance is the primary force shaping termite gut microbiomes. Microbiome 3, 5. 10.1186/s40168-015-0067-8

Alaba, O. A. et al. (2015) High-Resolution Linkage Map and Chromosome-Scale Genome Assembly for Cassava (Manihot esculenta Crantz) from 10 Populations. G3-Genes Genomes Genetics 5(1), 133-144. DOI 10.1534/g3.114.015008

Alawi, M. et al. (2015) Genome Sequence of Methanosarcina soligelidi SMA-21, Isolated from Siberian Permafrost-Affected Soil. Genome Announc 3(2). 10.1128/genomeA.00270-15

Albertin, C. B. et al. (2015) The octopus genome and the evolution of cephalopod neural and morphological novelties. Nature 524(7564), 220-4. 10.1038/nature14668

Baker, S. E. et al. (2015) Draft Genome Sequence of Neurospora crassa Strain FGSC 73. Genome Announc 3(2). 10.1128/genomeA.00074-15

Baran, R. et al. (2015) Exometabolite niche partitioning among sympatric soil bacteria. Nat Commun 6, 8289. 10.1038/ncomms9289

Beck, D. A. et al. (2015) Multiphyletic origins of methylotrophy in Alphaproteobacteria, exemplified by comparative genomics of Lake Washington isolates. Environ Microbiol 17(3), 547-54. 10.1111/1462-2920.12736

Berry, D. et al. (2015) Tracking heavy water (D2O) incorporation for identifying and sorting active microbial cells. Proc Natl Acad Sci U S A 112(2), E194-203. 10.1073/pnas.1420406112

Bianchetti, C. M. et al. (2015) Active site and laminarin binding in glycoside hydrolase family 55. J Biol Chem 290(19), 11819-32. 10.1074/jbc.M114.623579

Boundy-Mills, K. et al. (2015) The United States Culture Collection Network (USCCN): Enhancing Microbial Genomics Research through Living Microbe Culture Collections. Appl Environ Microbiol 81(17), 5671-4. 10.1128/AEM.01176-15

Branco, S. et al. (2015) Genetic isolation between two recently diverged populations of a symbiotic fungus. Mol Ecol . 10.1111/mec.13132

Brauer, S. L. et al. (2015) Genome of Methanoregula boonei 6A8 reveals adaptations to oligotrophic peatland environments. Microbiology . 10.1099/mic.0.000117

Brown, C. T. et al. (2015) Unusual biology across a group comprising more than 15% of domain Bacteria. Nature 523(7559), 208-11. 10.1038/nature14486

Brutnell, T. P. et al. (2015) Brachypodium distachyon and Setaria viridis: Model Genetic Systems for the Grasses. Annu Rev Plant Biol 66, 465-85. 10.1146/annurev-arplant-042811-105528

Cantor, M. et al. (2015) Elviz - exploration of metagenome assemblies with an interactive visualization tool. BMC Bioinformatics 16, 130. 10.1186/s12859-015-0566-4

Carr, S. A. et al. (2015) Abundant Atribacteria in deep marine sediment from the Adelie Basin, Antarctica. Front Microbiol 6, 872. 10.3389/fmicb.2015.00872

Castelle, C. J. et al. (2015) Genomic expansion of domain archaea highlights roles for organisms from new phyla in anaerobic carbon cycling. Curr Biol 25(6), 690-701. 10.1016/j.cub.2015.01.014

Chang, Y. et al. (2015) Phylogenomic Analyses Indicate that Early Fungi Evolved Digesting Cell Walls of Algal Ancestors of Land Plants. Genome Biol Evol 7(6), 1590-601. 10.1093/gbe/evv090

Chapman, J. A. et al. (2015) A whole-genome shotgun approach for assembling and anchoring the hexaploid bread wheat genome. Genome Biol 16, 26. 10.1186/s13059-015-0582-8

Checcucci, A. et al. (2015) The integrated microbial genome resource of analysis. Methods Mol Biol 1231, 289-95. 10.1007/978-1-4939-1720-4_18

Chochois, V. et al. (2015) Variation in Adult Plant Phenotypes and Partitioning among Seed and Stem-Borne Roots across Brachypodium distachyon Accessions to Exploit in Breeding Cereals for Well-Watered and Drought Environments. Plant Physiol 168(3), 953-67. 10.1104/pp.15.00095

Christen, M. et al. (2015) Genome Calligrapher: A Web Tool for Refactoring Bacterial Genome Sequences for de Novo DNA Synthesis. ACS Synth Biol 4(8), 927-34. 10.1021/acssynbio.5b00087

Christensen, G. A. et al. (2015) Rex (encoded by DVU_0916) in Desulfovibrio vulgaris Hildenborough is a repressor of sulfate adenylyl transferase and is regulated by NADH. J Bacteriol 197(1), 29-39. 10.1128/JB.02083-14

Chubukov, V. et al. (2015) Acute Limonene Toxicity in Escherichia coli Is Caused by Limonene Hydroperoxide and Alleviated by a Point Mutation in Alkyl Hydroperoxidase AhpC. Appl Environ Microbiol 81(14), 4690-6. 10.1128/AEM.01102-15

Cohen, M. F. et al. (2015) Genome Sequence of the Alkaline-Tolerant Cellulomonas sp. Strain FA1. Genome Announc 3(3). 10.1128/genomeA.00646-15

De Meyer, S. E. et al. (2015) High-quality permanent draft genome sequence of the Parapiptadenia rigida-nodulating Burkholderia sp. strain UYPR1.413. Stand Genomic Sci 10, 31. 10.1186/s40793-015-0018-9

De Meyer, S. E. et al. (2015) High-quality permanent draft genome sequence of the Parapiptadenia rigida-nodulating Cupriavidus sp. strain UYPR2.512. Stand Genomic Sci 10, 13. 10.1186/1944-3277-10-13

De Meyer, S. E. et al. (2015) High-quality permanent draft genome sequence of the Lebeckia - nodulating Burkholderia dilworthii strain WSM3556(T). Stand Genomic Sci 10, 64. 10.1186/s40793-015-0048-3

Dedysh, S. N. et al. (2015) Draft Genome Sequence of Methyloferula stellata AR4, an Obligate Methanotroph Possessing Only a Soluble Methane Monooxygenase. Genome Announc 3(2). 10.1128/genomeA.01555-14

Dhillon, B. et al. (2015) Horizontal gene transfer and gene dosage drives adaptation to wood colonization in a tree pathogen. Proc Natl Acad Sci U S A 112(11), 3451-6. 10.1073/pnas.1424293112

Dore, J. et al. (2015) Comparative genomics, proteomics and transcriptomics give new insight into the exoproteome of the basidiomycete Hebeloma cylindrosporum and its involvement in ectomycorrhizal symbiosis. New Phytol . 10.1111/nph.13546

Eichorst, S. A. et al. (2015) Advancements in the application of NanoSIMS and Raman microspectroscopy to investigate the activity of microbial cells in soils. FEMS Microbiol Ecol . 10.1093/femsec/fiv106

Fiedler, Jason D. et al. (2015) High-Density Single Nucleotide Polymorphism Linkage Maps of Lowland Switchgrass using Genotyping-by-Sequencing. The Plant Genome 8(2). 10.3835/plantgenome2014.10.0065

Firrincieli, A. et al. (2015) Genome sequence of the plant growth promoting endophytic yeast Rhodotorula graminis WP1. Front Microbiol 6, 978. 10.3389/fmicb.2015.00978

Fitzgerald, T. L. et al. (2015) Brachypodium as an emerging model for cereal-pathogen interactions. Ann Bot 115(5), 717-31. 10.1093/aob/mcv010

Floudas, D. et al. (2015) Evolution of novel wood decay mechanisms in Agaricales revealed by the genome sequences of Fistulina hepatica and Cylindrobasidium torrendii. Fungal Genet Biol 76, 78-92. 10.1016/j.fgb.2015.02.002

Gao, X. Y. et al. (2015) Draft genome sequence of Halomonas lutea strain YIM 91125(T) (DSM 23508(T)) isolated from the alkaline Lake Ebinur in Northwest China. Stand Genomic Sci 10, 1. 10.1186/1944-3277-10-1

Gilbert, D. et al. (2015) The Joint Genome Institute Offers Resources Beyond a Core Facility. Microbe 10(7), 289-293. 10.1128/microbe.10.289.1

Goordial, J. et al. (2015) Improved-high-quality draft genome sequence of Rhodococcus sp. JG-3, a eurypsychrophilic Actinobacteria from Antarctic Dry Valley permafrost. Stand Genomic Sci 10, 61. 10.1186/s40793-015-0043-8

Gordon, S. P. et al. (2015) Widespread Polycistronic Transcripts in Fungi Revealed by Single-Molecule mRNA Sequencing. PLoS One 10(7), e0132628. 10.1371/journal.pone.0132628

Gutierrez, T. et al. (2015) Genome Sequence of Polycyclovorans algicola Strain TG408, an Obligate Polycyclic Aromatic Hydrocarbon-Degrading Bacterium Associated with Marine Eukaryotic Phytoplankton. Genome Announc 3(2). 10.1128/genomeA.00207-15

Gutierrez, T. et al. (2015) Genome Sequence of Halomonas sp. Strain MCTG39a, a Hydrocarbon-Degrading and Exopolymeric Substance-Producing Bacterium. Genome Announc 3(4). 10.1128/genomeA.00793-15

Gutierrez, T. et al. (2015) Genome Sequence of Porticoccus hydrocarbonoclasticus Strain MCTG13d, an Obligate Polycyclic Aromatic Hydrocarbon-Degrading Bacterium Associated with Marine Eukaryotic Phytoplankton. Genome Announc 3(3). 10.1128/genomeA.00672-15

Haase, N. J. et al. (2015) Shared Genomic Regions Between Derivatives of a Large Segregating Population of Maize Identified Using Bulked Segregant Analysis Sequencing and Traditional Linkage Analysis. G3 (Bethesda) 5(8), 1593-602. 10.1534/g3.115.017665

Hadjithomas, M. et al. (2015) IMG-ABC: A Knowledge Base To Fuel Discovery of Biosynthetic Gene Clusters and Novel Secondary Metabolites. MBio 6(4). 10.1128/mBio.00932-15

Hahnke, R. L. et al. (2015) High quality draft genome sequence of Flavobacterium rivuli type strain WB 3.3-2(T) (DSM 21788(T)), a valuable source of polysaccharide decomposing enzymes. Stand Genomic Sci 10, 46. 10.1186/s40793-015-0032-y

Hamilton, R. et al. (2015) Draft genomes of gammaproteobacterial methanotrophs isolated from terrestrial ecosystems. Genome Announc 3(3). 10.1128/genomeA.00515-15

Haushalter, R. W. et al. (2015) Development of an orthogonal fatty acid biosynthesis system in E. coli for oleochemical production. Metab Eng 30, 1-6. 10.1016/j.ymben.2015.04.003

He, S. et al. (2015) Patterns in wetland microbial community composition and functional gene repertoire associated with methane emissions. MBio 6(3), e00066-15. 10.1128/mBio.00066-15

He, S. et al. (2015) Patterns in wetland microbial community composition and functional gene repertoire associated with methane emissions. MBio 6(3), e00066-15. 10.1128/mBio.00066-15

Hedlund, B. P. et al. (2015) Uncultivated thermophiles: current status and spotlight on 'Aigarchaeota'. Curr Opin Microbiol 25, 136-45. 10.1016/j.mib.2015.06.008

Hedrick, P. W. et al. (2015) Examining the cause of high inbreeding depression: analysis of whole-genome sequence data in 28 selfed progeny of Eucalyptus grandis. New Phytol . 10.1111/nph.13639

Hudson, C. M. et al. (2015) Lignin-Modifying Processes in the Rhizosphere of Aridland Grasses. Environ Microbiol . 10.1111/1462-2920.13020

Hug, L. A. et al. (2015) Aquifer environment selects for microbial species cohorts in sediment and groundwater. ISME J . 10.1038/ismej.2015.2

Hug, L. A. et al. (2015) Critical biogeochemical functions in the subsurface are associated with bacteria from new phyla and little studied lineages. Environ Microbiol . 10.1111/1462-2920.12930

Hultman, J. et al. (2015) Multi-omics of permafrost, active layer and thermokarst bog soil microbiomes. Nature 521(7551), 208-12. 10.1038/nature14238

Hwang, C. et al. (2015) Complete Genome Sequence of Anaeromyxobacter sp. Fw109-5, an Anaerobic, Metal-Reducing Bacterium Isolated from a Contaminated Subsurface Environment. Genome Announc 3(1). 10.1128/genomeA.01449-14

Kalyuzhnaya, M. G. et al. (2015) Draft genome sequences of gammaproteobacterial methanotrophs isolated from lake washington sediment. Genome Announc 3(2). 10.1128/genomeA.00103-15

Kang, D. D. et al. (2015) MetaBAT, an efficient tool for accurately reconstructing single genomes from complex microbial communities. PeerJ 3, e1165. 10.7717/peerj.1165

Kantor, R. S. et al. (2015) Bioreactor microbial ecosystems for thiocyanate and cyanide degradation unravelled with genome-resolved metagenomics. Environ Microbiol . 10.1111/1462-2920.12936

Kirby, J. et al. (2015) Enhancing Terpene Yield from Sugars via Novel Routes to 1-Deoxy-d-Xylulose 5-Phosphate. Appl Environ Microbiol 81(1), 130-8. 10.1128/AEM.02920-14

Kohler, A. et al. (2015) Convergent losses of decay mechanisms and rapid turnover of symbiosis genes in mycorrhizal mutualists (vol 47, pg 410, 2015). Nature Genetics 47(4), 410-415. 

Kohler, A. et al. (2015) Convergent losses of decay mechanisms and rapid turnover of symbiosis genes in mycorrhizal mutualists (vol 47, pg 410, 2015). Nature Genetics 47(4), 410-415. 

Kotak, M. et al. (2015) Complete Genome Sequence of the Opitutaceae Bacterium Strain TAV5, a Potential Facultative Methylotroph of the Wood-Feeding Termite Reticulitermes flavipes. Genome Announc 3(2). 10.1128/genomeA.00060-15

Kourist, R. et al. (2015) Genomics and Transcriptomics Analyses of the Oil-Accumulating Basidiomycete Yeast Trichosporon oleaginosus: Insights into Substrate Utilization and Alternative Evolutionary Trajectories of Fungal Mating Systems. MBio 6(4). 10.1128/mBio.00918-15

Labonte, J. M. et al. (2015) Single-cell genomics-based analysis of virus-host interactions in marine surface bacterioplankton. ISME J . 10.1038/ismej.2015.48

Lam, K. K. et al. (2015) FinisherSC: a repeat-aware tool for upgrading de novo assembly using long reads. Bioinformatics . 10.1093/bioinformatics/btv280

Lao, J. et al. (2015) Proteome profile of the endomembrane of developing coleoptiles from switchgrass (Panicum virgatum). Proteomics . 10.1002/pmic.201400487

Lau, S. C. et al. (2015) Genome sequence of the pink-pigmented marine bacterium Loktanella hongkongensis type strain (UST950701-009P(T)), a representative of the Roseobacter group. Stand Genomic Sci 10, 51. 10.1186/s40793-015-0050-9

Laviad, S. et al. (2015) High quality draft genome sequence of Leucobacter chironomi strain MM2LB(T) (DSM 19883(T)) isolated from a Chironomus sp. egg mass. Stand Genomic Sci 10, 21. 10.1186/s40793-015-0003-3

Laviad, S. et al. (2015) High quality draft genome sequence of Brachymonas chironomi AIMA4(T) (DSM 19884(T)) isolated from a Chironomus sp. egg mass. Stand Genomic Sci 10, 29. 10.1186/s40793-015-0010-4

Lebeis, S. L. et al. (2015) Salicylic acid modulates colonization of the root microbiome by specific bacterial taxa. Science . 10.1126/science.aaa8764

Lee, L. L. et al. (2015) Complete Genome Sequences of Caldicellulosiruptor sp. Strain Rt8.B8, Caldicellulosiruptor sp. Strain Wai35.B1, and "Thermoanaerobacter cellulolyticus". Genome Announc 3(3). 10.1128/genomeA.00440-15

Lichius, A. et al. (2015) Genome sequencing of the Trichoderma reesei QM9136 mutant identifies a truncation of the transcriptional regulator XYR1 as the cause for its cellulase-negative phenotype. BMC Genomics 16, 326. 10.1186/s12864-015-1526-0

Lowe, C. J. et al. (2015) The deuterostome context of chordate origins. Nature 520(7548), 456-65. 10.1038/nature14434

Lozano, R. et al. (2015) Identification and distribution of the NBS-LRR gene family in the Cassava genome. BMC Genomics 16, 360. 10.1186/s12864-015-1554-9

Luef, B. et al. (2015) Diverse uncultivated ultra-small bacterial cells in groundwater. Nat Commun 6, 6372. 10.1038/ncomms7372

Markowitz, V. M. et al. (2015) Ten Years of Maintaining and Expanding a Microbial Genome and Metagenome Analysis System. Trends Microbiol 23(11), 730-41. 10.1016/j.tim.2015.07.012

Matsuda, Y. et al. (2015) A New Nomenclature of Xenopus laevis Chromosomes Based on the Phylogenetic Relationship to Silurana/Xenopus tropicalis. Cytogenet Genome Res . 10.1159/000381292

Mazur, A. et al. (2015) High-quality permanent draft genome sequence of Rhizobium leguminosarum bv. viciae strain GB30; an effective microsymbiont of Pisum sativum growing in Poland. Stand Genomic Sci 10, 36. 10.1186/s40793-015-0029-6

McCarthy, S. et al. (2015) Complete Genome Sequence of Sulfolobus solfataricus Strain 98/2 and Evolved Derivatives. Genome Announc 3(3). 10.1128/genomeA.00549-15

McIlroy, S. J. et al. (2015) High quality draft genome sequence of Meganema perideroedes str. Gr1(T) and a proposal for its reclassification to the family Meganemaceae fam. nov. Stand Genomic Sci 10, 23. 10.1186/s40793-015-0013-1

McTaggart, T. L. et al. (2015) Draft genome sequences of five new strains of methylophilaceae isolated from lake washington sediment. Genome Announc 3(1). 10.1128/genomeA.01511-14

McTaggart, T. L. et al. (2015) Draft genomes of two strains of flavobacterium isolated from lake washington sediment. Genome Announc 3(1). 10.1128/genomeA.01597-14

McTaggart, T. L. et al. (2015) Draft Genome of Pseudomonas sp. Strain 11/12A, Isolated from Lake Washington Sediment. Genome Announc 3(1). 10.1128/genomeA.01587-14

McTaggart, T. L. et al. (2015) Draft Genome of Janthinobacterium sp. RA13 Isolated from Lake Washington Sediment. Genome Announc 3(1). 10.1128/genomeA.01588-14

Medema, Marnix H. et al. (2015) Minimum Information about a Biosynthetic Gene cluster. Nat Chem Biol 11(9), 625-631. 10.1038/nchembio.1890

Mhamdi, R. et al. (2015) High-quality permanent draft genome sequence of Ensifer meliloti strain 4H41, an effective salt- and drought-tolerant microsymbiont of Phaseolus vulgaris. Stand Genomic Sci 10, 34. 10.1186/s40793-015-0005-1

Min, B. et al. (2015) Genome sequence of a white rot fungus Schizopora paradoxa KUC8140 for wood decay and mycoremediation. J Biotechnol 211, 42-43. 10.1016/j.jbiotec.2015.06.426

Muchero, W. et al. (2015) High-resolution genetic mapping of allelic variants associated with cell wall chemistry in Populus. BMC Genomics 16, 24. 10.1186/s12864-015-1215-z

Mukherjee, S. et al. (2015) Large-scale contamination of microbial isolate genomes by Illumina PhiX control. Stand Genomic Sci 10, 18. 10.1186/1944-3277-10-18

Mukherjee, S. et al. (2015) High quality draft genome sequence and analysis of Pontibacter roseus type strain SRC-1(T) (DSM 17521(T)) isolated from muddy waters of a drainage system in Chandigarh, India. Stand Genomic Sci 10, 8. 10.1186/1944-3277-10-8

Munoz-Amatriain, M. et al. (2015) Sequencing of 15,622 gene-bearing BACs clarifies the gene-dense regions of the barley genome. Plant J . 10.1111/tpj.12959

Ngan, Chew Yee et al. (2015) Lineage-specific chromatin signatures reveal a regulator of lipid metabolism in microalgae. Nature Plants 1(1). 10.1038/nplants.2015.107 http://www.nature.com/articles/nplants2015107#supplementary-information

Nobu, M. K. et al. (2015) Microbial dark matter ecogenomics reveals complex synergistic networks in a methanogenic bioreactor. ISME J . 10.1038/ismej.2014.256

Nobu, M. K. et al. (2015) Phylogeny and physiology of candidate phylum 'Atribacteria' (OP9/JS1) inferred from cultivation-independent genomics. ISME J . 10.1038/ismej.2015.97

Ntougias, S. et al. (2015) High-quality permanent draft genome sequence of the extremely osmotolerant diphenol degrading bacterium Halotalea alkalilenta AW-7(T), and emended description of the genus Halotalea. Stand Genomic Sci 10, 52. 10.1186/s40793-015-0052-7

Olsen, M. T. et al. (2015) The molecular dimension of microbial species: 3. Comparative genomics of Synechococcus strains with different light responses and in situ diel transcription patterns of associated putative ecotypes in the Mushroom Spring microbial mat. Front Microbiol 6, 604. 10.3389/fmicb.2015.00604

Paul, B. G. et al. (2015) Targeted diversity generation by intraterrestrial archaea and archaeal viruses. Nat Commun 6, 6585. 10.1038/ncomms7585

Petit, E. et al. (2015) Genome and Transcriptome of Clostridium phytofermentans, Catalyst for the Direct Conversion of Plant Feedstocks to Fuels. PLoS One 10(6), e0118285. 10.1371/journal.pone.0118285

Piao, H. et al. (2015) Insights into the bacterial community and its temporal succession during the fermentation of wine grapes. Front Microbiol 6, 809. 10.3389/fmicb.2015.00809

Plett, J. M. et al. (2015) The Mutualist Laccaria bicolor Expresses a Core Gene Regulon During the Colonization of Diverse Host Plants and a Variable Regulon to Counteract Host-Specific Defenses. Mol Plant Microbe Interact 28(3), 261-73. 10.1094/MPMI-05-14-0129-FI

Ramsay, B. D. et al. (2015) High-Quality Draft Genome Sequence of Desulfovibrio carbinoliphilus FW-101-2B, an Organic Acid-Oxidizing Sulfate-Reducing Bacterium Isolated from Uranium(VI)-Contaminated Groundwater. Genome Announc 3(2). 10.1128/genomeA.00092-15

Ray, J. et al. (2015) Complete Genome Sequence of Cupriavidus basilensis 4G11, Isolated from the Oak Ridge Field Research Center Site. Genome Announc 3(3). 10.1128/genomeA.00322-15

Reeve, W. et al. (2015) A Genomic Encyclopedia of the Root Nodule Bacteria: assessing genetic diversity through a systematic biogeographic survey. Stand Genomic Sci 10, 14. 10.1186/1944-3277-10-14

Reeve, W. et al. (2015) High-Quality draft genome sequence of the Lotus spp. microsymbiont Mesorhizobium loti strain CJ3Sym. Stand Genomic Sci 10, 54. 10.1186/s40793-015-0049-2

Rellan-Alvarez, R. et al. (2015) GLO-Roots: an imaging platform enabling multidimensional characterization of soil-grown root systems. Elife 4. 10.7554/eLife.07597

Rooney, E. A. et al. (2015) Draft Genome Sequence of the Cellulolytic and Xylanolytic Thermophile Clostridium clariflavum Strain 4-2a. Genome Announc 3(4). 10.1128/genomeA.00797-15

Roux, S. et al. (2015) Viral dark matter and virus-host interactions resolved from publicly available microbial genomes. Elife 4. 10.7554/eLife.08490

Sakamoto, M. et al. (2015) High quality draft genome sequence of Bacteroides barnesiae type strain BL2(T) (DSM 18169(T)) from chicken caecum. Stand Genomic Sci 10, 48. 10.1186/s40793-015-0045-6

Salazar, G. et al. (2015) Global diversity and biogeography of deep-sea pelagic prokaryotes. ISME J . 10.1038/ismej.2015.137

Schicklberger, M. et al. (2015) Draft Genome Sequence of Raoultella terrigena R1Gly, a Diazotrophic Endophyte. Genome Announc 3(3). 10.1128/genomeA.00607-15

Schwessinger, B. et al. (2015) Transgenic expression of the dicotyledonous pattern recognition receptor EFR in rice leads to ligand-dependent activation of defense responses. PLoS Pathog 11(3), e1004809. 10.1371/journal.ppat.1004809

Septer, A. N. et al. (2015) Bright luminescence of Vibrio fischeri aconitase mutants reveals a connection between citrate and the Gac/Csr regulatory system. Mol Microbiol 95(2), 283-96. 10.1111/mmi.12864

Sevcikova, T. et al. (2015) Updating algal evolutionary relationships through plastid genome sequencing: did alveolate plastids emerge through endosymbiosis of an ochrophyte?. Sci Rep 5, 10134. 10.1038/srep10134

Sharon, I. et al. (2015) Accurate, multi-kb reads resolve complex populations and detect rare microorganisms. Genome Res 25(4), 534-43. 10.1101/gr.183012.114

Sharp, C. E. et al. (2015) Draft Genome Sequence of the Moderately Halophilic Methanotroph Methylohalobius crimeensis Strain 10Ki. Genome Announc 3(3). 10.1128/genomeA.00644-15

Shetty, A. R. et al. (2015) Complete genome sequence of the phenanthrene-degrading soil bacterium Delftia acidovorans Cs1-4. Stand Genomic Sci 10, 55. 10.1186/s40793-015-0041-x

Siegel, J. B. et al. (2015) Computational protein design enables a novel one-carbon assimilation pathway. Proc Natl Acad Sci U S A 112(12), 3704-9. 10.1073/pnas.1500545112

Silva, L. P. et al. (2015) Exometabolomics and MSI: deconstructing how cells interact to transform their small molecule environment. Curr Opin Biotechnol 34, 209-216. 10.1016/j.copbio.2015.03.015

Simirenko, L. et al. (2015) The Joint Genome Institute's synthetic biology internal review process. Journal of Responsible Innovation 2(1), 133-136. 10.1080/23299460.2014.1002058

Singh, R. et al. (2015) Complete Genome Sequence of an Evolved Thermotoga maritima Isolate. Genome Announc 3(3). 10.1128/genomeA.00557-15

Smalley, N. E. et al. (2015) Functional and genomic diversity of methylotrophic Rhodocyclaceae: description of the new species Methyloversatilis discipulorum sp. nov. Int J Syst Evol Microbiol . 10.1099/ijs.0.000190

Smedley, D. et al. (2015) The BioMart community portal: an innovative alternative to large, centralized data repositories. Nucleic Acids Res 43(W1), W589-98. 10.1093/nar/gkv350

Song, Q. et al. (2015) SNP Assay Development for Linkage Map Construction, Anchoring Whole Genome Sequence and Other Genetic and Genomic Applications in Common Bean. G3 (Bethesda) . 10.1534/g3.115.020594

Sun, C. L. et al. (2015) Metagenomic reconstructions of bacterial CRISPR loci constrain population histories. ISME J . 10.1038/ismej.2015.162

Tennessen, K. et al. (2015) ProDeGe: a computational protocol for fully automated decontamination of genomes. ISME J . 10.1038/ismej.2015.100

Tian, R. et al. (2015) High-quality permanent draft genome sequence of Bradyrhizobium sp. Ai1a-2; a microsymbiont of Andira inermis discovered in Costa Rica. Stand Genomic Sci 10, 33. 10.1186/s40793-015-0007-z

Tian, R. et al. (2015) High-quality permanent draft genome sequence of Bradyrhizobium sp. Th.b2, a microsymbiont of Amphicarpaea bracteata collected in Johnson City, New York. Stand Genomic Sci 10, 24. 10.1186/s40793-015-0008-y

Tian, R. et al. (2015) High-quality permanent draft genome sequence of Bradyrhizobium sp. Tv2a.2, a microsymbiont of Tachigali versicolor discovered in Barro Colorado Island of Panama. Stand Genomic Sci 10, 27. 10.1186/s40793-015-0006-0

Tisa, L. S. et al. (2015) Draft Genome Sequence of Frankia sp. Strain DC12, an Atypical, Noninfective, Ineffective Isolate from Datisca cannabina. Genome Announc 3(4). 10.1128/genomeA.00889-15

Tremblay, J. et al. (2015) Primer and platform effects on 16S rRNA tag sequencing. Front Microbiol 6, 771. 10.3389/fmicb.2015.00771

Tripp, H. J. et al. (2015) Toward a standard in structural genome annotation for prokaryotes. Stand Genomic Sci 10, 45. 10.1186/s40793-015-0034-9

Tschitschko, B. et al. (2015) Antarctic archaea-virus interactions: metaproteome-led analysis of invasion, evasion and adaptation. ISME J 9(9), 2094-107. 10.1038/ismej.2015.110

Varghese, N. J. et al. (2015) Microbial species delineation using whole genome sequences. Nucleic Acids Res 43(14), 6761-71. 10.1093/nar/gkv657

Walworth, N. et al. (2015) Trichodesmium genome maintains abundant, widespread noncoding DNA in situ, despite oligotrophic lifestyle. Proc Natl Acad Sci U S A 112(14), 4251-6. 10.1073/pnas.1422332112

Wang, X. et al. (2015) Bayesian Spatial-Temporal Modeling of Ecological Zero-Inflated Count Data. Statistica Sinica 25(1), 189-204. DOI 10.5705/ss.2013.212w

Wetmore, K. M. et al. (2015) Rapid quantification of mutant fitness in diverse bacteria by sequencing randomly bar-coded transposons. MBio 6(3), e00306-15. 10.1128/mBio.00306-15

Whitman, W. B. et al. (2015) Genomic Encyclopedia of Bacterial and Archaeal Type Strains, Phase III: the genomes of soil and plant-associated and newly described type strains. Stand Genomic Sci 10, 26. 10.1186/s40793-015-0017-x

Woyke, T. et al. (2015) Function-driven single-cell genomics. Microb Biotechnol 8(1), 38-9. 10.1111/1751-7915.12247

Yang, X. et al. (2015) A roadmap for research on crassulacean acid metabolism (CAM) to enhance sustainable food and bioenergy production in a hotter, drier world. New Phytol 207(3), 491-504. 10.1111/nph.13393

Yassin, A. F. et al. (2015) High quality draft genome sequence of Corynebacterium ulceribovis type strain IMMIB-L1395(T) (DSM 45146(T)). Stand Genomic Sci 10, 50. 10.1186/s40793-015-0036-7

Yates, R. et al. (2015) High-quality permanent draft genome sequence of Rhizobium sullae strain WSM1592; a Hedysarum coronarium microsymbiont from Sassari, Italy. Stand Genomic Sci 10, 44. 10.1186/s40793-015-0020-2

Young, D. et al. (2015) Degradation of Bunker C Fuel Oil by White-Rot Fungi in Sawdust Cultures Suggests Potential Applications in Bioremediation. PLoS One 10(6), e0130381. 10.1371/journal.pone.0130381

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Yung, M. C. et al. (2015) Tn-seq of Caulobacter crescentus under uranium stress reveals genes essential for detoxification and stress tolerance. J Bacteriol . 10.1128/JB.00382-15

Zhou, A. et al. (2015) Rapid selective sweep of pre-existing polymorphisms and slow fixation of new mutations in experimental evolution of Desulfovibrio vulgaris. ISME J . 10.1038/ismej.2015.45

Zhou, J. et al. (2015) High-throughput metagenomic technologies for complex microbial community analysis: open and closed formats. MBio 6(1). 10.1128/mBio.02288-14

Yoram Rubin

Osorio-Murillo, C. a., M. W. Over, H. Savoy, D. P. Ames, and Y. Rubin, "Software framework for inverse modeling and uncertainty characterization", Environmental Modelling and Software.

Hesse, F., H. Savoy, C. Osorio-Murillo, J. Sege, and Y. Rubin, "Characterizing the Impact of Roughness and Connectivity Features of Aquifer Conductivity Using Bayesian Inversion", Journal of Hydrology.

Oliver Ruebel

- O. Ruebel, B. Loring, J.-L. Vay, D. P. Grote, R. Lehe, S. Bulanov, H. Vincenti, and E. W. Bethel, “In situ Visualization and Analysis of Ion Accelerator Simulations using Warp and VisIt”, IEEE CG&A, Special Issue on High-performance Visualization (in review)

- A.V.P Grosset, M. Prasad, C. Christensen, A. Knoll, and C. Hansen. Todtree: Task overlapped directsend tree image compositing for hybrid mpi parallelism. In Eurographics Symposium on Parallel Graphics and Visualization, 2015.

- Tracking Features in Embedded Surfaces: Understanding Extinction in Turbulent Combustion , W. Widanagamaachchi, P. Klacansky, H. Kolla, J. Chen, A. Bhagatwala, V. Pascucci, P.-T Bremer LDAV 2015 to appear

- In-situ Feature Extraction of Large Scale Combustion Simulations Using Segmented Merge Trees A. Landge and A. Gyulassy and V. Pascucci and J. Bennett and H. Kolla and J. Chen and P.-T. Bremer (2014) Qian Sun, Fan Zhang, Tong Jin, Hoang Bui, Kesheng Wu, Arie Shoshani, Hemanth Kolla,

- Scott Klasky, Jacqueline Chen, Manish Parashar, “Scalable Run-time Data Indexing and Querying for Scientific Simulations”, In Big Data Analytics: Challenges and Opportunities (BDAC-14) Workshop at Supercomputing Conference , New Orleans, Louisiana, U.S.A., November, 2014. (An extension based on the BDAC paper is in review for a journal special issue.)

- Alexy Agranovsky, David Camp Kenneth I. Joy,, Hank Chids. “Subsampling-based Compression and Flow Visualizaiton,” In SPIE, Visual Data Analysis Conference, San Francisco CA, February, 2015.

- E. Wes Bethel, David Camp, David Donofrio, Mark Howison. “Improving Performance of Structured-memory, Data-Intensive Applications on Multi-core Platforms via a Space-Filling Curve Memory Layout,” In International Workshop on High Performance Data Intensive Computing, and IEEE International Parallel and Distributed Processing Symposium (IPDPS) workshop, Hyderabad, India May, 2015.

- Drew A. Boyuka, Xiaocheng Zou, Nagiza Samatova, Junmin Gu, Kesheng Wu, Norbert Podhorszki, Scott Klasky. “ADIOS Query Interface Design ,” In Supercomputing Frontiers, 2015. among many other publications by the SDAV teams.

John Russell

Jaber-Ansari, L., Puntambekar, K. P., Kim, S., Aykol, M., Luo, L., Wu, J., Myers, B. D., Iddir, H., Russell, J. T., Salda�a, S. J., Kumar, R., Thackeray, M. M., Curtiss, L. A., Dravid, V. P., Wolverton, C. and Hersam, M. C. (2015), Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene. Adv. Energy Mater.. doi: 10.1002/aenm.201500646

Robert Ryne

M. Venturini and J. Qiang,"Transverse space-charge induced microbunching instability in high- brightness electron bunches," Phys. Rev. ST Accel. Beams 18, 054401 (2015).

A. He, F. Willeke., L.H. Yu, L. Yang, T.Shaftan, G. Wang, Y. Li, Y.Hidaka, and J. Qiang, "Design of low energy bunch compressors with space charge effects," Phys. Rev. ST Accel. Beams 18, 014201 (2015).

S. Huang, Y. Ding, Z. Huang, and J. Qiang, "Generation of stable subfemtosecond hard x-ray pulses with optimized nonlinear bunch compression," Phys. Rev. ST Accel. Beams 17, 120703, (2014).

Hisham Kamal Sayed, Robert B. Palmer, and David Neuffer, "High field -- low energy muon ionization cooling channel," Phys. Rev. ST Accelerators & Beams, Accepted August 2015.

Diktys Stratakis, Robert B. Palmer, and David P. Grote, "Influence of space-charge fields on the cooling process of muon beams," Phys. Rev. ST Accelerators & Beams, 18, 044201 (2015).

Diktys Stratakis and Robert B. Palmer, "Rectilinear six-dimensional ionization cooling channel for a muon collider: A theoretical and numerical study," Phys. Rev. ST Accelerators & Beams, 18, 031003 (2015).

Moumita Saharay

Saharay, M., and Kirkpatrick, R. J., 2014, Onset of orientational order in amorphous calcium carbonate (ACC) upon dehydration, Chem. Phys. Letters, 591, 287-291.

Bowers, G.M., Singer, J.W., Bish, D.L., and Kirkpatrick, R.J., 2014, Structural and dynamical relationships of Ca2+ and H2O in smectite/2H2O systems, Am. Mineralogist, 99, 318-331.

Bowers, G.M., Hoyt, D.W., Burton, S.D., Ferguson, B.O., Varga, T., and Kirkpatrick, R.J., 2014, In situ 13C and 23Na MAS NMR investigation of supercritical CO2 incorporation in smectite-natural organic matter composites, J. Phys. Chem C, 118, 3564-3573.

Saharay, M., and Kirkpatrick, R. J., 2014, Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations, Phys. Chem. Chem. Phys, 16, 26843-26854.

Kirkpatrick, R.J. Kalinichev, A.G., Bowers, G. M., Yazaydin, A.O., Krishnan, M., Saharay M., and Morrow, C.P, 2015, NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries, American Mineralogist (invited for 100th anniversary volume), 100, 1341-1354.

Yazaydin, A.O., Bowers, G.M., Kirkpatrick, R.J., 2015, Molecular dynamics modelling of carbon dioxide, water, and natural organic matter in Na- Hectorite, Physical Chemistry Chemical Physics, 17, 23356-23367.

Bowers, G. M.; Argersinger, H. E. ; Reddy, U. V. ; Johnson, T. A. ; Arey, B. ; Bowden, M. ; Kirkpatrick, R. J., 2015, Integrated Molecular And Microscopic Scale Insight into Morphology and Ion Dynamics in Ca2+ Mediated Natural Organic Matter Floccs. J. Phys. Chem. C, 119, 17773-17783.

Greathouse, J. A.; Hart, D. B.; Bowers, G. M.; Kirkpatrick, R. J.; Cygan, R. T., 2015, Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores. J. Phys. Chem. C, 119, 17126-17136.

Ridwan Sakidja

Qin, W., Gong, M., Chen, X., Shastry, T. A., Sakidja, R., Yuan, G., Hersam, M. C., Wuttig, M. and Ren, S.,"Charge-Transfer Magnets: Multiferroicity of Carbon-Based Charge-Transfer Magnets", Advanced Materials, Vol. 27, Pages 734-739 (2015).

Sitaram Aryal, Ridwan Sakidja, Lizhi Ouyang anf W-Y Ching, "Elastic and electronic properties of Ti2Al(CxN1-x)solid solutions", Journal of the European Ceramic Society, Vol. 35[12], Pages 3219-3227 (2015).

Chandra Dhakal, Sitaram Aryal, Ridwan Sakidja, Wai-Yim Ching, "Approximate lattice thermal conductivity of MAX phases at high temperature", Journal of the European Ceramic Society, Vol. 35[12], Pages 3203-3212 (2015).

Qingfeng Liua, Youpin Gong, Jamie Samantha Wilt, Ridwan Sakidja, Judy Wu, "Synchronous growth of AB-stacked bilayer graphene on Cu by simply controlling hydrogen pressure in CVD process", Carbon, Vol. 93, Pages 199- 206 (2015).

C. C. Dharmawardhana, Ridwan Sakidja, Sitaram Aryal, W-Y Ching, " In search of zero thermal expansion anisotropy in Mo5Si3 by strategic alloying", J. Alloys and Compounds, Vol. 620, Pages 427 - 433, (2015)

Masao Sako

"OzDES multifibre spectroscopy for the Dark Energy Survey: first-year operation and results", Yuan, F. et al., 2015, Monthly Notices of the Royal Astronomical Society, 452, 3047

"Automated Transient Identification in the Dark Energy Survey", Goldstein, D. A. et al., 2015, The Astronomical Journal, 150, 82

"DES13S2cmm: the first superluminous supernova from the Dark Energy Survey", Papadopoulos, A. et al., 2015, Monthly Notices of the Royal Astronomical Society, 449, 1215

Subramanian Sankaranarayanan

Zhang Jiang, Jinbo He, Sanket A. Deshmukh, Pongsakorn Kanjanaboos, Ganesh Kamath, Yifan Wang, Subramanian K.R.S. Sankaranarayanan, Jin Wang, Heinrich M. Jaeger, and Xiao-Min Lin, “Janus-like Nanoparticle Monolayer Membranes from Subnanometer Ligand Shell Asymmetry”, Nature Materials, publ. online 6-8-2015

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha V. Sumant. Macroscale superlubricity enabled by graphene nanoscroll formation. Science, 348, 6239, 1118-1122 (2015)

Zhang Jiang, Jinbo He, Sanket A Deshmukh, Pongsakorn Kanjanaboos, Ganesh Kamath, Yifan Wang, Subramanian KRS Sankaranarayanan, Jin Wang, Heinrich M Jaeger, Xiao-Min Lin. Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes. Nature Materials (2015) doi:10.1038/nmat4321

B. Narayanan, S. A. Deshmukh, Subramanian K. R. S. Sankaranarayanan, Shriram Ramanathan. Strong correlations between structural order and passive state at water- copper oxide interfaces. Electrochimica Acta (2015) doi:10.1016/j.electacta.2015.03.221 (Invited Article)

Yuelin Li, Zhang Jiang, Xiao-Min Lin, Haidan Wen, Donald A. Walko, Sanket A. Deshmukh, Ram Subbaraman, Subramanian K. R. S. Sankaranarayanan, et al. Femtosecond Laser Pulse Driven Melting in Gold Nanorod Aqueous Colloidal Suspension: Identification of a Transition from Stretched to Exponential Kinetics. Nature Scientific Reports, 5, Article number: 8146 doi:10.1038/srep08146 9 (2015)

Biswajit Santra

B. Santra, R. A. DiStasio Jr., F. Martelli, and R. Car, "Local Structure Analysis in Ab Initio Liquid Water", Mol. Phys. (2015), DOI: 10.1080/00268976.2015.1058432 (will appear in the special issue in honor of Jean-Pierre Hansen)

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, "A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory", Mol. Phys., DOI: 10.1080/00268976.2015.1059959 (will appear in the special issue in honor of Jean-Pierre Hansen).

Martin Savage

Ab initio calculation of the n+p->d+gamma radiative capture process Silas R. Beane, Emmanuel Chang, William Detmold, Kostas Orginos, Assumpta Parreno, Martin J. Savage and Brian C. Tiburzi. e-Print: arXiv:1505.02422 (to appear in Physical Review Letters)

Quarkonium-Nucleus Bound States from Lattice QCD S.R. Beane, E. Chang, S.D. Cohen, W. Detmold, H. -W. Lin, K. Orginos, A. Parre���o, M.J. Savage Published in Phys.Rev. D91 (2015) 11, 114503 e-Print: arXiv:1410.7069

Uncertainty Quantification in Lattice QCD Calculations for Nuclear Physics Silas R. Beane, William Detmold, Kostas Orginos,Martin J. Savage. Published in J.Phys. G42 (2015) 3, 034022 e-Print: arXiv:1410.2937

Magnetic moments of light nuclei from lattice quantum chromodynamics S.R. Beane, E. Chang, S. Cohen, W. Detmold, H.W. Lin, K. Orginos, A. Parreno, M.J. Savage, B.C. Tiburzi. Published in Phys.Rev.Lett. 113 (2014) 25, 252001 e-Print: arXiv:1409.3556

Robert Saye

R. I. Saye, High-Order Quadrature Methods for Implicitly Defined Surfaces and Volumes in Hyperrectangles, SIAM Journal on Scientific Computing, 37(2), A993-1019 (2015).

Richard Saykally

Lam, R. K., England, A. H., Smith, J. W., Rizzuto, A. M., Shih, O., Prendergast, D., Saykally, R. J., "The hydration structure of dissolved carbon dioxide from X-ray absorption spectroscopy" Chem. Phys. Lett., 633, 214-217 (2015).

Smith, J. W., Lam, R. K., Shih, O., Rizzuto, A. M., Prendergast, D., Saykally, R. J. "Properties of aqueous nitrate and nitrite from x-ray absorption spectroscopy" J. Chem. Phys., 2015, 143, 084503.

Royce K.-J. Lam, Alice H. England, Alex Thomas Sheardy, Orion Shih, Jacob W. Smith, Anthony Melkior Rizzuto, David Prendergast and R J Saykally, "The Hydration Structure of Aqueous Carbonic Acid from X-ray Absorption Spectroscopy", Chem. Phys. Lett. 614, 282 (2014).

Jacob W. Smith, Royce K.-J. Lam, Alex Thomas Sheardy, Orion Shih, Anthony Melkior Rizzuto, Oleg Borodin, Stephen J Harris, David Prendergast and R J Saykally, "X-Ray Absorption Spectroscopy of LiBF4 in Propylene Carbonate: A Model Lithium Ion Battery Electrolyte", Phys. Chem. Chem. Phys. 16, 23568 (2014).

Henry Schaefer

X. Wang, W. E. Turner, J. Agarwal, and H. F. Schaefer, "Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and 13C2H4", J. Phys. Chem. A., 118, 7560 (2014).

D. S. Hollman, H. F. Schaefer, and E. F. Valeev, "A Tight Distance-Dependent Estimator for Screening Three- Center Coulomb Integrals Over Gaussian Basis Functions", J. Chem. Phys. 142, 154106 (2015)

A. V. Copan, A. E. Wiens, E. M. Nowara, H. F. Schaefer, and J. Agarwal, "Peroxyacetyl Radical: Electronic Excitation Energies, Fundamental Vibrational Frequencies, and Symmetry Breaking in the First Excited State", J. Chem. Phys. 142, 54301 (2015)

Bjoern Schenke

B. Schenke, P. Tribedy, R. Venugopalan, Nucl.Phys. A931 (2014) 288-292

J. Berges, B. Schenke, S. Schlichting, R. Venugopalan, Nucl.Phys. A931 (2014) 348-353

B. Schenke, S. Schlichting, R. Venugopalan, Phys.Lett. B747 (2015) 76-82

S. Schlichting and B. Schenke, Phys.Lett. B739 (2014) 313-319

Rocco Schiavilla

Electromagnetic structure of few-nucleon ground states L.E. Marcucci, F. Gross, M.T. Pena, M. Piarulli, R. Schiavilla, I. Sick, A. Stadler, J.W. Van Orden, M. Viviani Topical review, J. Phys. G: Nucl. Part. Phys in press

Quantum Monte Carlo methods for nuclear physics J. Carlson, S. Gandolfi, F. Pederiva, Steven C. Pieper, R. Schiavilla, K.E. Schmidt, R.B. Wiringa Rev. Mod. Phys. 87, 1067 (2015)

Electromagnetic and neutral-weak response functions of 4He and 12C A. Lovato, S. Gandolfi, J. Carlson, Steven C. Pieper, R. Schiavilla Phys. Rev. C 91, 062501 (2015)

Minimally non-local nucleon-nucleon potentials with chiral two-pion exchange including $Δ$'s M. Piarulli, L. Girlanda, R. Schiavilla, R. Navarro P���rez, J.E. Amaro, E. Ruiz Arriola Phys. Rev. C 91, 024003 (2015)

Measurement of double-polarization asymmetries in the quasielastic 3He(e,e';d) Process M. Mihovilovic et al. (Jefferson Lab Hall A Collaboration) Phys. Rev. Lett. 113, 232505 (2014)

Joshua Schrier

S. D. Pineda Flores*, G. C. Martin-Noble*, R. L. Phillips*, J. Schrier, "Bio-inspired Electroactive Organic Molecules for Aqueous Redox Flow Batteries: 1. Thiophenoquinones", J. Phys. Chem. C. (in press, 2015) DOI: 10.1021/acs.jpcc.5b05346

G. C. Martin-Noble*, D. Reilley*, Luis M. Rivas*, M.D. Smith*, J. Schrier, "EQeq+C: An Empirical Bond-Order Corrected Extended Charge Equilibration Method", J. Chem. Theory Comput. 11, 3364-3374 (2015)

A. Nourmahnad*, M. D. Smith*, M. Zeller, G. Ferrence, J. Schrier, A. J. Norquist, "Role of non-covalent interactions on vanadium tellurite chain connectivities", Inorg. Chem. 54, 694-703(2015)

J. Olshansky*, K Wiener*, M. D. Smith*, A. Nourmahnad*, M. Charles*, M. Zeller, J. Schrier, A. J. Norquist, "Formation principles for vanadium selenites: the role of pH on product composition" Inorg. Chem. 53, 12027-12035 (2014)

S. Mandra, J. Schrier, M. Ceotto, "Helium Isotope Enrichment by Resonant Tunneling through Nanoporous Graphene Bilayers" J. Phys. Chem. A 118, 6457-6465 (2014)

Klaus Schulten

Constantin Schoeler, Rafael de Cássio Bernardi, Klara Helena Malinowska, Ellis Durner, Wolfgang Ott, Edward Bayer, Klaus Schulten, Michael A Nash, Hermann E Gaub, Mapping mechanical force propagation through biomolecular complexes, Nano Letters, 2015, in press

Nadine Schwierz

"Dynamics of ABeta 40 -Fibril Growth from Atomistic MD Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step Submission date:17-Aug-2015 Journal: Journal of the American Chemical Society Manuscript ID: ja-2015-08717c Manuscript Type: Article

Annabella Selloni

Xiao Shi, Ye-Fei Li, S. L. Bernasek, A. Selloni, Structure of the NiFe2O4(001) surface in contact with gaseous O2 and water vapor, Surf. Sci. 2015, 640, 73-79.

U. Aschauer, A. Tilocca, A. Selloni, Ab initio simulations of the structure of thin water layers on defective anatase TiO2(101) surfaces, Int. J. Quantum Chemistry 2015, 115, DOI: 10.1002/qua.24918

U. Aschauer, A. Selloni, Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110), J. Chem. Phys., 2015, 143, 044705.

Ye-Fei Li and Annabella Selloni, Mosaic Texture and Double c-axis Periodicity of beta-NiOOH: Insights from First Principles and Genetic Algorithm Calculations, J. Phys. Chem. Lett. 2014, 5, 3981-3985.

Glenn Sembroski

S. Archambault et al., VERITAS Detection of Gamma-ray Flaring Activity from the BL Lac Object 1ES 1727+502 During Bright Molight Observations, Astrophysical Journal, Volume 808, Number 2, 2015 July 27.

F. D'Ammando1 et al., The most powerful flaring activity from the NLSy1 PMNJ0948+0022, MNRAS (January 21, 2015) 446 (3): 2456-2467.

S. Archambault et al., A Search for Pulsations from Geminga Above 100 Gev with VERITAS, Astrophysical Journal, Volume 800, Number 1,2015 February 9.

E. Aliu et al., Constraints on Very High Energy Emission from GRB 130427A, Astrophysical Journal Letters, 795, 2014, October 10, L3

E. Aliu et al., VERITAS Observations of the BL Lac Object PG 1553+113,Astrophysical Journal, Volume 799, Number 1, 2015 January 9

Pinaki Sengupta

Zhifeng Zhang and P. Sengupta, "A generalised plaquette state in the anisotropic Shastry-Sutherland model", Phys. Rev. B (in press)

Lei Su and P. Sengupta, "Dimer-induced heavy-fermion superconductivity in the Shastry-Sutherland Kondo lattice model", Phys. Rev. B (in press).

O. Kyriienko, K. Wierschem, P. Sengupta and I. A. Shelykh, "Quantum Hall Bilayer as Pseudospin Antiferromagnet", Euro. Phys. Lett. 109, 57003 (2015)

K. Wierschem and P. Sengupta, "Characterizing the Haldane phase in quasi-one-dimensional spin-1 Heisenberg antiferromagnets", Invited review, Mod. Phys. Lett. B 28, 1430017 (2014).

K. Wierschem and P. Sengupta, "Strange correlations in spin-1 Heisenberg antiferromagnets", Phys. Rev. B 90, 115157 (2014).

Lei Su*, K. Wierschem** and P. Sengupta, "Magnetic phases in the S=1 Shastry-Sutherland model with uniaxial anisotropy", Phys. Rev. B 89, 245432 (2014).

K. Wierschem** and P. Sengupta, "Quenching the Haldane Gap in Spin-1 Heisenberg Antiferromagnets", Phys. Rev. Lett. 112, 247203 (2014).

James Sethian

Donatelli, Jeffrey J., Zwart, Peter H., and Sethian, James A. "Iterative phasing for fluctuation X-ray scattering." PNAS 112.33 (2015): 10286-10291.

John Shalf

Vilas Sridharan, Nathan DeBardeleben, Sean Blanchard, Kurt B. Ferreira, Jon Stearley, John Shalf, Sudhanva Gurumurthi: "Memory Errors in Modern Systems: The Good, The Bad, and The Ugly," ASPLOS 2015: 297-310

Didem Unat, Cy Chan, Weiqun Zhang, Samuel Williams, John Bachan, John B. Bell, John Shalf: ExaSAT: An exascale co-design tool for performance modeling. IJHPCA 29(2): 209-232 (2015).

Farzad Fatollahi-Fard, David Donofrio, George Michelogiannakis, John Shalf, "OpenSoC Fabric: On-Chip Network Generator," MODSIM, 2014.

Farzad Fatollahi-Fard, David Donofrio, George Michelogiannakis, John Shalf: �OpenSoC Fabric: On-Chip Network Generator: Using Chisel to Generate a Parameterizable On-Chip Interconnect Fabric� NoCArc@MICRO 2014: 45-50.

George Michelogiannakis, Alexander Williams, Samuel Williams, John Shalf, "Collective Memory Transfers for Multi-Core Chips", International Conference on Supercomputing (ICS), June 2014, doi: 10.1145/2597652.2597654

George Michelogiannakis, John shalf, "Variable-Width Datapath for On-Chip Network Static Power Reduction", 8th International Symposium on Networks-on-Chip (NOCS), September 2014,

George Michelogiannakis, Xiaoye S. Li, David H. Bailey, John Shalf, "Extending Summation Precision for Network Reduction Operations", Springer International Journal of Parallel Programming, October 2014,

J. A. Ang, Richard F. Barrett, R. E. Benner, D. Burke, C. Chan, J. Cook, David Donofrio, Simon D. Hammond, Karl S. Hemmert, S. M. Kelly, H. Le, V. J. Leung, David R. Resnick, Arun F. Rodrigues, John Shalf, Dylan T. Stark, Didem Unat, Nicholas J. Wright: �Abstract machine models and proxy architectures for exascale computing� Co-HPC@SC 2014: 25-32

Khaled Z. Ibrahim Samuel WIilliams, Evgeny Epifanovsky, Anna Krylov, 'Analysis and Tuning of Libtensor Framework on Multicore Architectures') the 21st Annual International Conference on High Performance Computing HIPC 2014.

Khaled Z. Ibrahim, "Efficient Interoperability of OpenSHMEM on Multicore Architectures", Proceeding of PGAS '14 Proceedings of the 8th International Conference on Partitioned Global Address Space Programming Models, 2014.

Nicholas Chaimov, Khaled Ibrahim, Sam Williams and Costin Iancu �Exploiting Communication Concurrency on High Performance Computing Systems�, The 6th International Workshop on Programming Models and Applications for Multicores and Manycores, 2015.

"Roofline Model Toolkit: A Practical Tool for Architectural and Program Analysis" Yu Jung Lo, Samuel Williams, Brian Van Straalen, Terry J. Ligocki, Matthew J. Cordery, N​icholas J. Wright,​Leonid Oliker, and Mary W. Hall. PMBS workshop, SC14.

Measurement and interpretation of microbenchmark and application energy use on the cray {XC30}.​ Brian Austin and Nicholas J. Wright.​Proceedings of the 2nd International Workshop on Energy Efficient Supercomputing, {E2SC} '14, New Orleans, Louisiana, USA, November 16-21, 2014.

Hengameh Shams

Jahed, Z. Shams, H. & Mofrad, M. R. K. 2015. A disulfide bond is required for the transmission of forces through SUN-KASH complexes. Biophysical Journal, 109 (August), pp. 1-9

Peyro M, Soheilypour M, Lee BL, Mofrad MRK (2015) Evolutionary conserved sequence features regulate the formation of the FG network at the center of the nuclear pore complex. Sientific Reports, Accepted.

Shunli Shang

S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, "Insight into structural, elastic, phonon, and thermodynamic properties of alpha-sulfur and energy-related sulfides: A comprehensive first-principles study", J. Mater. Chem. A 3 (2015) 8002-8014. http://dx.doi.org/10.1039/C4TA07062C

Z. X. Yu, S. L. Shang, M. L. Gordin, A. Mousharraf, Z. K. Liu, and D. H. Wang, "Ti-substituted Li[Li0.26Mn0.6-xTixNi0.07Co0.07]O2 layered cathode material with improved structural stability and suppressed voltage fading", J. Mater. Chem. A 3 (2015) 17376-17384. http://dx.doi.org/10.1039/c5ta03764f

H. Z. Fang, Y. Wang, S. L. Shang, and Z. K. Liu, "Nature of ferroelectric- paraelectric phase transition and origin of negative thermal expansion in PbTiO3", Phys. Rev. B 91 (2015) 024104. http://link.aps.org/doi/10.1103/PhysRevB.91.024104

Z. K. Liu, Y. Wang, and S. L. Shang, "Thermal expansion anomaly regulated by entropy", Sci. Rep. 4 (2014) 7043. http://dx.doi.org/10.1038/srep07043

Sahar Sharifzadeh

S. Refaely-Abramson, M. Jain, S. Sharifzadeh, J.B. Neaton, and L. Kronik, "Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory," Physical Review B, in press (2015).

S. Sharifzadeh, C. Wong, H. Wu, B. Cotts, L. Kronik, N.S. Ginsberg, and J.B. Neaton, "Relating the Physical Structure and Optoelectronic Function of Crystalline TIPS-Pentacene," Advanced Functional Materials 25, 2038 (2015).

F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A.F. Kemper, S. Sharifzadeh, F.H. Jornada, J.R. Deslippe, C. Yang, J.B. Neaton, and S.G. Louie, "Numerical Integration for ab initio Many-Electron Self Energy Calculations within the GW Approximation," J. Computational Physics 286, 1 (2015).

P. Coto, S. Sharifzadeh, J.B. Neaton, and M. Thoss, "The Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission," J. Chemical Theory and Computation 11, 147 (2015).

Michael Shay

Phan, T. D., M. A. Shay, J. P. Eastwood, V. Angelopoulos, M. Oieroset, M. Oka, and M. Fujimoto, Establishing the Context for Reconnection Diffusion Region Encounters and Strategies for the Capture and Transmission of Diffusion Region Burst Data by MMS, Space Science Review, DOI 10.1007/s11214-015-0150-2, Special Issue for MMS Meeting, 2015.

Cassak, P. A., R. N. Baylor, R. L. Fermo, M. T. Beidler, M. A. Shay, M. Swisdak, J. F. Drake, and H. Karimabadi, Fast magnetic reconnection due to anisotropic electron pressure, Physics of Plasmas, 22, 020705 (2015); doi: 10.1063/1.4908545

Shay, M. A., C. C. Haggerty, T. D. Phan, J. F. Drake, P. A. Cassak, P. Wu, M. Oieroset, M. Swisdak, and K. Malakit, Electron Heating During Magnetic Reconnection: A Simulation Scaling Study, Physics of Plasmas, 21, 122902, 2014. doi: 10.1063/1.4904203.

Meyer, J. C., Structure of the Diffusion Region in Three Dimensional Magnetic Reconnection, PhD Thesis, University of Delaware, 2015.

George Shields

B. Temelso, C. R. Renner, G. C. Shields The Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters. J. Chem. Theory and Comp. 11(4), 1439–1448 (2015) (doi: 10.1021/ct500944v)

J. S. Swan, P. M. Findeis, S. Hilton, K. M. Lebold, B. Temelso, G. C. Shields Formation of deprotonated 2-imidazoline-4(5)-one product ions in the collision-induced dissociation of some serine-containing dipeptides. Int. J. Mass Spec. 381-382, 25-32 (2015) (doi: 10.1016/j.ijms.2015.03.005)

C. Pérez, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, B. H. Pate. Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers. Angewandte Chemie 53(52), 14368-14372 (2014) (doi: 10.1002/anie.201407447)

Isaac Shivvers

"Constraints on Type IIn supernova progenitor outbursts from the Lick Observatory Supernova Search"; Bilinski, Christopher; Smith, Nathan; Li, Weidong; Williams, G. Grant; Zheng, WeiKang; Filippenko, Alexei V. Monthly Notices of the Royal Astronomical Society, Volume 450, Issue 1, p.246-265 (2015)

"Temporal Correlations between Optical and Gamma-Ray Activity in Blazars"; Cohen, Daniel P.; Romani, Roger W.; Filippenko, Alexei V.; Cenko, S. Bradley; Lott, Benoit; Zheng, WeiKang; Li, Weidong The Astrophysical Journal, Volume 797, Issue 2, article id. 137, 11 pp. (2014)

"500 days of SN 2013dy: spectra and photometry from the ultraviolet to the infrared"; Pan, Y.-C.; Foley, R. J.; Kromer, M.; Fox, O. D.; Zheng, W.; Challis, P.; Clubb, K. I.; Filippenko, A. V.; Folatelli, G.; Graham, M. L.; Hillebrandt, W.; Kirshner, R. P.; Lee, W. H.; Pakmor, R.; Patat, F.; Phillips, M. M.; Pignata, G.; R�pke, F.; Seitenzahl, I.; Silverman, J. M.; Simon, J. D.; Sternberg, A.; Stritzinger, M. D.; Taubenberger, S.; Vinko, J.; Wheeler, J. C. Monthly Notices of the Royal Astronomical Society, Volume 452, Issue 4, p.4307-4325 (2015)

"Distances with <4% precision from type Ia supernovae in young star-forming environments"; Kelly, Patrick L.; Filippenko, Alexei V.; Burke, David L.; Hicken, Malcolm; Ganeshalingam, Mohan; Zheng, WeiKang Science, Volume 347, Issue 6229, pp. 1459-1462 (2015)

"SN Hunt 248: a super-Eddington outburst from a massive cool hypergiant"; Mauerhan, Jon C.; Van Dyk, Schuyler D.; Graham, Melissa L.; Zheng, WeiKang; Clubb, Kelsey I.; Filippenko, Alexei V.; Valenti, Stefano; Brown, Peter; Smith, Nathan; Howell, D. Andrew; Arcavi, Iair Monthly Notices of the Royal Astronomical Society, Volume 447, Issue 2, p.1922-1934 (2015)

"The Broad-lined Type Ic SN 2012ap and the Nature of Relativistic Supernovae Lacking a Gamma-Ray Burst Detection"; Milisavljevic, D.; Margutti, R.; Parrent, J. T.; Soderberg, A. M.; Fesen, R. A.; Mazzali, P.; Maeda, K.; Sanders, N. E.; Cenko, S. B.; Silverman, J. M.; Filippenko, A. V.; Kamble, A.; Chakraborti, S.; Drout, M. R.; Kirshner, R. P.; Pickering, T. E.; Kawabata, K.; Hattori, T.; Hsiao, E. Y.; Stritzinger, M. D.; Marion, G. H.; Vinko, J.; Wheeler, J. C. The Astrophysical Journal, Volume 799, Issue 1, article id. 51, 14 pp. (2015)

"A sample of Type II-L supernovae"; Faran, T.; Poznanski, D.; Filippenko, A. V.; Chornock, R.; Foley, R. J.; Ganeshalingam, M.; Leonard, D. C.; Li, W.; Modjaz, M.; Serduke, F. J. D.; Silverman, J. M. Monthly Notices of the Royal Astronomical Society, Volume 445, Issue 1, p.554-569 (2014)

Donald Sinclair

The chiral phase transition for lattice QCD with 2 colour-sextet quarks By J.B. Kogut, D.K. Sinclair. Phys. Rev D (to be published) arXiv:1507.00375 [hep-lat].

Thermodynamics of lattice QCD with 3 flavours of colour-sextet quarks II. N_t=6 and N_t=8 By J.B. Kogut, D.K. Sinclair. arXiv:1406.1524 [hep-lat]. 10.1103/PhysRevD.90.014506. Phys.Rev. D90 (2014) 1, 014506.

David Skinner

Hargreaves, Felix Palludan, and Daniel Merkle. "FooPar: A Functional Object Oriented Parallel Framework in Scala." Parallel Processing and Applied Mathematics. Springer Berlin Heidelberg, 2014. 118-129.

"Ring closure activates yeas gamma-TuRC for species-specific microtubule nucleation". Kollman JM, Greenberg CH, Li S, Moritz M, Zetler A, Fong KK, Fernandez JJ, Sali A, Kilmartin J, Davis TN, Agard DA. Nat Struct Mol Biol. 2015 Feb;22(2):132-7. doi: 10.1038/nsmb.2953. Epub 2015 Jan 19.

Berend Smit

Z. Hulvey, B. Vlaisavljevich, J. A. Mason, E. Tsvision, T. P. Dougherty, E. D. Bloch, M. Head-Gordon, B. Smit, J. R. Long, C. M. Brown - Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2- J. Am. Chem. Soc. 2015, 137 (33), 10816-10825.

B. Vlaisavljevich, S. Odoh, S. K. Schnell A. L. Dzubak, K. Lee, N. Planas J. B. Neaton, L. Gagliardi, and B. Smit. Chem Sci. 2015, 6, 5177-5185.

A. Janda, B. Vlaisavljevich, L.C.-Lin, S. M. Sharada, B. Smit, M. Head-Gordon, A. T. Bell. J. Phys. Chem. C. 2015. 119 (19), 10427-10438.

T. M. McDonald, J. A. Mason, X. Kong, E.D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. S. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. A. Pascal, L. F. Wan, D. Prendergast , J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long- A Cooperative Insertion Mechanism for Efficient CO2 Capture in Diamine-Appended Metal-Organic Frameworks- Nature, 2015, 519, 303-308.

W. S. Drisdell, R. Poloni, T. M. McDonald, T. A. Pascal, L. F. Wan, C. D. Pemmaraju, B. Vlaisavljevich, S. O. Odoh, J. B. Neaton, J. R. Long, D. Prendergast, and J. B. Kortright- Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks Using Measured and Simulated X-ray Spectroscopy- Phys. Chem. Chem. Phys., 2015, 17, 21448-21457.

D. Feng, K. Wang, Z. Wei, Y.-P. Chen, R. Arvapally, C.M. Simon, R.L. Martin, M. Bosch, T.-F. Liu, S. Fordham, D. Yuan, M.A. Omary, M. Haranczyk, B. Smit, H.-C. Zhou – A facile synthetic route from pre-formed metal clusters to extremely robust metal-organic frameworks suitable for onboard natural gas storage – Nature Communications 5 (2014) 5723

C. M. Simon, J. Kim, D.A. Gomez-Gualdron, J. S. Camp, Y.G. Chung, R.L. Martin, R. Mercado, M.W. Deem, D. Gunter, M. Haranczyk, D.S. Sholl, R.Q. Snurr, B. Smit – The Materials Genome in Action: Finding the Best Material for Methane Storage – Energy and Environmental Science 8 (2015) 1190-1199

J. M. Huck, L.-C. Lin, A.H. Berger, M.N. Shahrak, R.L. Martin, A.S. Bhown, M. Haranczyk, K. Reuter, B. Smit – Evaluating different classes of porous materials for carbon capture- Energy & Environmental Science 7 (2014) 4132-4146

R.L. Martin, C. Simon, B. Medasani, D. Britt, B. Smit, M. Haranczyk -In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species- Journal of Physical Chemistry C 118 (2014) 23790-23802.

E. Braun, J.J. Chen, S.K. Schnell, L.-C. Lin, J.A. Reimer, B. Smit -Nanoporous materials can tune the critical point of a pure substance- Angewandte Chemie International Edition DOI: 10.1002/anie.201506865R1

Jeremy Smith

Petridis, L.; O’Neill, H. M.; Johnsen, M.; Fan, B.; Schulz, R.; Mamontov, E.; Maranas, J.; Langan, P.; Smith, J. C., Hydration Control of the Mechanical and Dynamical Properties of Cellulose. Biomacromolecules 2014, 15 (11), 4152-4159.

D. Riccardi, J.M. Parks, A. Johs and J.C. Smith, HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales. J. Chem. Inf. Model. 2015, 55, 721-726.

P. Lian, H.-B. Guo, D. Riccardi, A. Dong, J.M. Parks, Q. Xu, E. Pai, S.M. Miller, D.-Q. Wei, J.C. Smith and H. Guo, X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs. Biochemistry, 2014, 53, 7211-7222.

Khadka N, Cheng X, Ho CS, Katsaras J and Pan J*. Interactions of the anticancer drug tamoxifen with lipid membranes. Biophys J 2015, 108(10):2492-501

Pan J, Cheng X, Sharp M, Ho CS, Khadka N and Katsaras J. Structural and Mechanical Properties of a Cardiolipin Lipid Bilayer Determined Using SANS, SAXS, NSE and Molecular Dynamics Simulations. Soft matter 2015, 11(1), 130-138

Harris B, Cheng X and Frymier P. All-Atom Molecular Dynamics Simulation of a Photosystem I/Detergent Complex. J Phys Chem B. 2014, 118(40):11633-45

Randall Snurr

J.G. McDaniel, S. Li, E. Tylianakis, R.Q. Snurr, J.R. Schmidt, Evaluation of force field performance for high-throughput screening of gas uptake in metal- organic frameworks,J. Phys. Chem. C 119, 3143-3152 (2015).

J.E. Mondloch, M.J. Katz, W.C. Isley III, P. Ghosh, P. Liao, W. Bury, G. Wagner, M. Hall, J.B. DeCoste, G. Peterson, L. Gagliardi, R.Q. Snurr, C.J. Cramer, J.T. Hupp, O.K. Farha, Destruction of chemical warfare agents utilizing metal-organic frameworks, Nature Mater. 14, 512-516 (2015)

Masha Sosonkina

* I. Ngatang, M.Sosonkina, "Strategies to Hide Communication for a Classical Molecular Dynamics Proxy Application", In Proc. Spring Simulation Multiconf., High Performance Computing Symp. (HPC 2015), L.T. Watson et al. (eds), Soc. for Modeling and Simulation Internat., Vista, CA, 2015, pp. 1–8.

* Using Random Butterfly Transformations in Parallel Schur Complement-Based Preconditioning. To appear in the Proceedings of the 8th Workshop on Computer Aspects of Numerical Algorithms (CANA'15).

Carl Sovinec

P. Zhu, C. R. Sovinec, and C. C. Hegna, "The formation of blobs from a pure interchange process," Physics of Plasmas 22, 022311 (2015).

Frank Spera

Lesher, C.E., Spera, F.J., 2015. Thermodynamic and Transport Properties of Silicate Melts and Magma. In: Sigurdsson, H., Houghton, B., Rymer, H., Stix, J., McNutt, S. (Eds.), The Encyclopedia of Volcanoes, pp. 113-141.

Wendy Bohrson, Spera, F., Ghiorso, M., Brown, G., Creamer, J. and Mayfield, A. (2014), Thermodynamic model for energy-constrained open system evolution of crustal magma bodies undergoing simultaneous recharge, assimilation and crystallization: The magma chamber simulator. J. Petrology, v. 55, p. 1685-1718

Dane Tikunoff and Spera, F. (2014), Thermal conductivity of molten and glassy NaAlSi3O8, CaMgSi2O6 and Mg2SiO4 by Non Equilibrium Molecular Dynamics at elevated Temperature and Pressure, American Mineralogist, v.99, p. 2328-2336.

Don Spong

D. A. Spong, "3D toroidal physics: testing the boundaries of symmetry breaking," Physics of Plasmas vol. 22, n 5, p 055602 (24 pp.), May, 2015.

Clark, A.W.; Doumet, M.; Hammond, K.C.; Kornbluth, Y.; Spong, D.A.; Sweeney, R.; Volpe, F.A., "Proto-CIRCUS tilted-coil tokamak-torsatron hybrid: Design and construction," Fusion Engineering and Design 89, n 11, p 2732- 7, Nov., 2014.

Ogawa, K.; Isobe, M.; Toi, K.; Shimizu, A.; Spong, D.A.; Osakabe, M.; Yamamoto, S., "Energetic ion losses caused by magnetohydrodynamic activity resonant and non-resonant with energetic ions in Large Helical Device," Plasma Physics and Controlled Fusion vol. 56, n 9, p 094005 (7 pp.), Sept., 2014.

Melnikov, A.V.; Ochando, M.; Ascasibar, E.; Castejon, F.; Cappa, A.; Eliseev, L.G.; Hidalgo, C.; Krupnik, L.I.; Lopez-Fraguas, A.; Liniers, M.; Lysenko, S.E.; de Pablos, J.L.; Perfilov, S.V.; Sharapov, S.E.; Spong, D.A.; Jimenez, J.A.; Ufimtsev, M.V.; Breizman, B.N., "Effect of magnetic configuration on frequency of NBI-driven Alfv�n modes in TJ-II," Nuclear Fusion vol. 54, n 12, p 123002 (11 pp.), Dec., 2014.

Sarff, J.S.; Almagri, A.F.; Anderson, J.K.; Borchardt, M.; Cappechi, W.; Carmody, D.; Caspary, K.; Chapman, B.E.; Den Hartog, D.J.; Duff, J.; Eilerman, S.; Falkowski, A.; Forest, C.B.; Galante, M.; Goetz, J.A.; Holly, D.J.; Koliner, J.; Kumar, S.; Lee, J.D.; Liu, D.; McCollam, K.J.; McGarry, M.; Mirnov, V.V.; Morton, L.; Munaretto, S.; Nornberg, M.D.; Nonn, P.D.; Oliva, S.P.; Parke, E.; Pueschel, M.J.; Reusch, J.A.; Sauppe, J.; Seltzman, A.; Sovinec, C.R.; Stone, D.; Theucks, D.; Thomas, M.; Triana, J.; Terry, P.W.; Waksman, J.; Whelan, G.C.; Brower, D.L.; Ding, W.X.; Lin, L.; Demers, D.R.; Fimognari, P.; Titus, J.; Auriemma, F.; Cappello, S.; Franz, P.; Innocente, P.; Lorenzini, R.; Martines, E.; Momo, B.; Piovesan, P.; Puiatti, M.; Spolaore, M.; Terranova, D.; Zanca, P.; Davydenko, V.I.; Deichuli, P.; Ivanov, A.A.; Polosatkin, S.; Stupishin, N.V.; Spong, D.; Craig, D.; Stephens, H.; Harvey, R.W.; Cianciosa, M.; Hanson, J.D.; Breizman, B.N.; Li, M.; Zheng, L.J., "Overview of results from the MST reversed field pinch experiment," Nuclear Fusion vol. 55, n 10, p 104006, Oct., 2015.

Cristiana Stan

Zhu, X. and C. Stan, 2015: Projection of summer precipitation over teh southeastern U.S. in the super-parameterized CCSM4. J. Climate, doi: http://dx.doi.org/10.1175/JCLI-D-14-00765.1

Ionel Stetcu

I. Stetcu, C. Bertulani, A. Bulgac, P. Magierski, K.J. Roche, "Relativistic Coulomb excitation within Time Dependent Superfluid Local Density Approximation," Phys. Rev. Lett. 114, 012701 (2015).

I. Stetcu, "Nuclear Structure and Dynamics with Density Functional Theory", Acta Phys. Polonica B 46, 391 (2015).

G. Malcolm Stocks

Y. S. Puzyrev and S. T. Pantelides, ?Role of iron impurity complexes in AlGaN/GaN HEMTs?, Appl. Phys. Lett. 106, 053505 (2015)

M. Claudia Troparevsky, James R. Morris, Paul R. C. Kent, Andrew R. Lupini, G. Malcolm Stocks, ?Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys?, Pys. Rev. X 5, 011041 (2015).

M. Claudia Troparevsky, James R. Morris, Markus Daene, Yang Wang, Andrew R. Lupini, G. Malcolm Stocks, ?Beyond Atomic Size and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys?, JOM, DOI 10.1007/s11837-015-1594-2 (2015).

G.D. Samolyuk, A.V. Barashev, S.I. Golubov, Y.N. Osetsky, R.E. Stoller. Analysis of the anisotropy of point defect diffusion in hcp Zr. Acta Mat. 78, 173 (2014)

Bing Huang, Mina Yoon, Bobby G Sumpter, Su-Huai Wei, and Feng Liu, Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in 2D Transition-metal Dichalcogenides, Phys. Rev. Lett. (2015, accepted).

S. R. Wagner, B. Huang, C. Park, J. Feng, M. Yoon, P. Zhang, Controlled Molecular Growth via Metal- ion Induced Orbital Hybridization of Metal Phthalocyanine on Deactivated Si Surfaces, Phys. Rev. Lett. 115, 015502 (2015).

C. Park, J. Ryou, S. Hong, B. Sumpter, G. Kim, M. Yoon, Electronic properties of bilayer graphenes strongly coupled to interlayer stacking and an external electric field, Phys. Rev. Lett. 115, 015502 (2015).

Masoud Mahjouri-Samani, Ming-Wei Lin, Kai Wang, Andrew R. Lupini, Jaekwang Lee, Leonardo Basile, Abdelaziz Boulesbaa, Christopher M. Rouleau, Alexander A. Puretzky, Ilia N. Ivanov, Kai Xiao, Mina Yoon, and David B. Geohegan, Patterned Arrays of Laterial Heterojunctions within Monolayer 2D Semiconductors, Nat. Comm. 6, 7749 (2015).

Yong-Hui Tian, Jingsong Huang, Xiaolan Sheng, Bobby G. Sumpter, Mina Yoon, and Miklos Kertesz, Nitrogen-doping enables covalent-like pi-pi bonding between graphenes, Nano Lett. 15, 5482 (2015).

Xufan Li, Leonardo Basile, Bing Huang, Cheng Ma, Jaekwang Lee, Ivan V. Vlassiouk, Alexander A. Puretzky, Ming-Wei Lin, Mina Yoon, Miaofang Chi, Juan C. Idrobo, Christopher M. Rouleau, Bobby G. Sumpter, David B. Geohegan, Kai Xiao, Van der Waals Epitaxy Growth of Large-Area, Two-Dimensional GaSe on Graphene, ACS Nano 9, 8078 (2015)

B. Huang, H. Zhuang, M. Yoon, B. G. Sumpter, and S.-H. Wei, Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties, Phys. Rev. B 91, 121401 (R) (2015).

X. Li, L. A. B. Carrasco, M. Yoon, C. Ma, A. A. Puretzky, J. Lee, J. C. Idrobo, M. Chi, C. M. Rouleau, D. B. Geohegan, K. Xiao, Revealing the preferred interlayer orientations of two-dimensional bilayer gallium selenide crystals, Ang. Chem. 54, 1 (2015).

J. Park, J. Lee, L. Liu, C. Durand, B. Sumpter, A.P. Baddorf, M. Yoon, G. Gu, A.P. Li, Spatially Resolved One-Dimensional Boundary States in Graphene-Hexagonal Boron Nitride Planar Heterostructures, Nat. Comm. 5, 5403 (2014).

P. Ganesh, J. Kim, C. Park, M. Yoon, F.A. Reboredo, and P.R.C. Kent, Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo Benchmarks and Validation of van der Waals Density Functional Methods, J. Chem. Theory Comput. 10 (12), 5318 (2014).

Alberto Striolo

A. Phan, D.R. Cole, A. Striolo, Aqueous Methane in Slit-Shaped Silica Nanopores: High Solubility and Traces of Hydrates, J. Phys. Chem. C 118 (2014) 4860-4868

A. Phan, D.R. Cole, A. Striolo, Preferential Adsorption from Liquid Water-Ethanol Mixtures in Alumina Pores, Langmuir 30 (2014) 8066-8077.

T.A. Ho, A. Striolo, Molecular Dynamics Simulation of the Graphene-Water Interface: Comparing Water Models, Mol. Simul. 40 (2014) 1190-1200.

A. Striolo, Understanding Interfacial Water and Its Role on Various Practical Applications Using Molecular Simulations, MRS Bulletin 39 (2014) 1062-1068.

T. Le, D.R. Cole, A. Striolo, Propane Simulated in Silica Pores: Adsorption Isotherms, Molecular Structure, and Mobility, Chem. Eng. Sci. 121 (2015) 292-299.

T.A. Ho, A. Striolo, Promising Performance Indicators for Water Desalination and Aqueous Capacitors Obtained by Engineering the Electric Double Layer in Nano-Structured Carbon Electrodes, J. Phys. Chem. C 119 (2015) 3331-3337.

T.A. Ho, A. Striolo, Water and Methane in Shale Rocks: Flow Pattern Effects on Fluid Transport and Pore Structure, AIChE J. (2015) in press.

T. Le, A. Striolo, D.R. Cole, CO2/C4H10 Mixtures Simulated in Silica Slit Pores: Relation between Structure and Dynamics, J. Phys. Chem. C (2015) in press.

T. Le, S. Ogbe, A. Striolo, D.R. Cole, N-Octane Diffusivity Enhancement via Carbon Dioxide in Silica Slit-Shaped Nanopores – A Molecular Dynamics Simulation, Mol. Simul. (2015) in press.

M. Suttipong, B.P. Grady, A. Striolo, Self-Assembled Surfactants on Patterned Surfaces: Confinement and Cooperative Effects on Aggregates Morphology, Phys. Chem. Chem. Phys. 16 (2014) 16388- 16398.

Z. Liu, J.-G. Yu, E.A. O�Rear, A. Striolo, Aqueous Dual-Tailed Surfactants Simulated on the Alumina Surface, J. Phys. Chem. B 118 (2014) 9695-9707.

X.-C. Luu, A. Striolo, Ellipsoidal Janus Nanoparticles Assembled at Spherical Oil/Water Interfaces, J. Phys. Chem. B 118 (2014) 13737-13743.

N.R. Tummala, S. Liu, D. Argyris, A. Striolo, Interfacial Water in the Presence of Surfactants, Langmuir 31 (2015) 2084-2094.

M. Suttipong, B.P. Grady, A. Striolo, Surfactant Aggregates Templated by Lateral Confinement, J. Phys. Chem. B 119 (2015) 5467-5474.

Rajeev Surendran Assary

Thermodynamically Leveraged Tandem Catalysis for Ester RC(O) O-R� Bind Hydrogenolysis. Scope and Mechanism, Tracy L Lohr, Zhi Li, Rajeev S. Assary, Larry A. Curtiss, Tobin J. Marks. ACS Catalysis, 2015, 5, 3675-3679.

Rapid Ether and Alcohol C-O Bond Hydrogenolysis Catalyzed by Tandem Tetravalent Metal Triflate + Supported Pd Catalysts, Zhi Li, Rajeev S. Assary, A, Atesin, Larry A. Curtiss, Tobin J. Marks. Journal of American Chemical Society, 2014, 136, 104-107.

Catalytic upgrading of biomass-derived compounds via C-C coupling reactions: Computational and experimental studies of furan and acetaldehyde reactions in HZSM-5, Cong Liu, Tabatha Evans, Lei Cheng, Mark Nimlos, Calvin Mukarakate, David Robiachaud, Rajeev S. Assary�, and Larry A. Curtiss. , in press JPhys Chem

Joulien Tatar

Authors: L. Gerhardt, Juan Carlos Diaz Velez, Spencer. R. Klein Title: Adventures in Antarctic Computing, or How I learned to Stop Worrying and Love the Neutrino Ref.: Computer, vol.47, no. 9, pp. 56-61, Sept. 2014, doi:10.1109/MC.2014.234

Authors: IceCube Collaboration: M. G. Aartsen et al. (311 authors) Title: Evidence for Astrophysical Muon Neutrinos from the Northern Sky with IceCube Ref.: Physical Review Letters 115 (2015) 081102, 20 August 2015 [arXiv:1507.04005 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (312 authors) Title: A Combined Maximum-Likelihood Analysis of the High-Energy Astrophysical Neutrino Flux Measured with IceCube Ref.: Astrophysical Journal 809 (2015) 98, 10 August 2015 [arXiv:1507.03991 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (307 authors) Title: Searches for Time-Dependent Neutrino Sources with IceCube Data from 2008 to 2012 Ref.: Astrophysical Journal 807 (2015) 46, 1 July 2015 [arXiv:1503.00598 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (310 authors) Title: Measurement of the Atmospheric nue Spectrum with IceCube Ref.: Physical Review D91 (2015) 122004, 29 June 2015 [arXiv:1504.03753 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (302 authors) Title: Searches for Small-Scale Anisotropies from Neutrino Point Sources with Three Years of IceCube Data Ref.: Astroparticle Physics 66 (2015) 39-52, June 2015 [arXiv:1408.0634 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (301 authors) Title: Search for Prompt Neutrino Emission from Gamma-Ray Bursts with IceCube Ref.: Astrophysical Journal Letters 805 (2015) L5, 20 May 2015 [arXiv:1412.6510 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (302 authors) Title: Flavor Ratio of Astrophysical Neutrinos above 35 TeV in IceCube Ref.: Physical Review Letters 114 (2015) 171102, 28 April 2015 [arXiv:1502.03376 [astro- ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (303 authors) Title: Determining Neutrino Oscillation Parameters from Atmospheric Muon Neutrino Disappearance with Three Years of IceCube DeepCore Data Ref.: Physical Review D91 (2015) 072004, 7 April 2015 [arXiv:1410.7227 [hep-ex]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (304 authors) Title: Development of a General Analysis and Unfolding Scheme and its Application to Measure the Energy Spectrum of Atmospheric Neutrinos with IceCube Ref.: European Physical Journal C75 (2015) 116, March 2015 [arXiv:1409.4535 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (301 authors) Title: Multipole Analysis of IceCube Data to Search for Dark Matter Accumulated in the Galactic Halo Ref.: European Physical Journal C75 (2015) 20, January 2015 [arXiv:1406.6868 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (304 authors) Title: Atmospheric and Astrophysical Neutrinos above 1 TeV Interacting in IceCube Ref.: Physical Review D91 (2015) 022001, 5 January 2015 [arXiv:1410.1749 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al. (287 authors) Title: The IceProd Framework: Distributed Data Processing for the IceCube Neutrino Observatory Ref.: Journal of Parallel and Distributed Computing 75 (2015) 198-211, January 2015 [arXiv:1311.5904 [cs.DC]]

Keita Teranishi

Marc Gamell, Keita Teranishi, Michael A. Heroux, Jackson Mayo, Hemanth Kolla, Jacqueline Chen and Manish Parashar, “Failure Masking and Local Recovery for Stencil-based Applications at Extreme Scales,” submitted to the 24th International ACM Symposium on High Performance Distributed Computing (HPDC15), Portland, OR, June 2015.

Thomas Herault, Aurelien Bouteiller, George Bosilca, Marc Gamell, Keita Teranishi, Manish Parashar and Jack Dongarra. “Practical Scalable Consensus for Pseudo-Synchronous Distributed Systems”. To appear in the proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis (SC15), Austin, TX, November 2015.

Marc Gamell, Keita Teranishi, Michael A. Heroux, Jackson Mayo, Hemanth Kolla, Jacqueline H. Chen and Manish Parashar. “Local Recovery and Failure Masking for Stencil-based Applications at Extreme Scale”. To appear in the proceedings of International Conference for High Performance Computing, Networking, Storage and Analysis (SC15), Austin, TX, November 2015.

Samuel Knight, Marc Gamell, Gavin Baker, David Hollman, Gregory Sjaadema, Keita Teranishi, Hemanth Kolla, Jeremiah Wilke, Jannine C. Bennett, "Exploring Asynchronous Many-Task Runtime Systems Toward Extreme Scales", to appear in SC15, Austin, TX, 2015.

Doug Toussaint

Charmed and light pseudoscalar meson decay constants from four-flavor lattice QCD with physical light quarks, A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, D. Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, J. Kim, J. Komijani, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, J.N. Simone, R.L. Sugar, D. Toussaint, R.S. Van de Water, R. Zhou, (Fermilab Lattice and MILC Collaborations) Phys. Rev. D 90, 074509 (2014), [arXiv:1407.3772].

B to pi l l form factors for new-physics searches from lattice QCD, Fermilab Lattice and MILC Collaborations: Jon A. Bailey, A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, Daping Du, A.X. El-Khadra, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, A.S. Kronfeld, J. Laiho, L. Levkova, Yuzhi Liu, E. Lunghi, P.B. Mackenzie, Y. Meurice, E. Neil, Si-Wei Qiu, J.N. Simone, R.L. Sugar, D. Toussaint, R.S. Van de Water and Ran Zhou, to be published in Phys. Rev. Lett., [arXiv:1507.01618]. C. DeTar and Song-Haeng Lee, Variational method for staggered fermions, [arXiv:1411.4676 [hep-lat]] Phys. Rev. D 91, 034504 (2015).

David Trebotich

David Trebotich, Daniel T. Graves, "An Adaptive Finite Volume Method for the Incompressible Navier-Stokes Equations in Complex Geometries", Communications in Applied Mathematics and Computational Science, January 15, 2015, 10-1:43-82, doi: 10.2140/camcos.2015.10.43

David Trebotich, Mark F. Adams, Sergi Molins, Carl I. Steefel, Chaopeng Shen, "High-Resolution Simulation of Pore-Scale Reactive Transport Processes Associated with Carbon Sequestration", Computing in Science and Engineering, December 2014, 16:22-31, doi: 10.1109/MCSE.2014.77

David Trebotich, Daniel T. Graves, "An Adaptive Finite Volume Method for the Incompressible Navier-Stokes Equations in Complex Geometries", Communications in Applied Mathematics and Computational Science, January 15, 2015, 10-1:43-82, doi: 10.2140/camcos.2015.10.43

David Trebotich, Mark F. Adams, Sergi Molins, Carl I. Steefel, Chaopeng Shen, "High-Resolution Simulation of Pore-Scale Reactive Transport Processes Associated with Carbon Sequestration", Computing in Science and Engineering, December 2014, 16:22-31, doi: 10.1109/MCSE.2014.77

Dallas Trinkle

Calculation of strain effects on vacancy-mediated diffusion of impurities in fcc structures: General approach and application to Ni1-xSi x. T. Garnier, Z. Li, Maylise Nastar, V. R. Manga, P. Bellon, and D. R. Trinkle.

Diffusion of Si impurities in Ni under stress: A first-principles study. T. Garnier, V. R. Manga, P. Bellon, and D. R. Trinkle. T. Garnier, V. R. Manga, P. Bellon, and D. R. Trinkle. Phys. Rev. B 90, 024306 (2014), doi://10.1103/PhysRevB.90.024306, Database: hdl.handle.net/11115/239

3. Quantitative modeling of solute drag by vacancies in face-centered-cubic alloys. T. Garnier, D. R. Trinkle, M. Nastar, and P. Bellon. Phys. Rev. B 89, 144202 (2014), doi://10.1103/PhysRevB.89.144202

Frank Tsung

F. S. Tsung et al, "The Importance of the High Frequency Hybrid Instability Near the Quarter Critical Layer under IFE Relevant Conditions", submitted to Physical Review Letters (2015).

F. S. Tsung et al, "Large Scale 2D PIC Simulations of Laser Plasma Instability Under Shock Ignition Relevant Conditions", prepared for submission for Physical Review Letters (2015).

Trevor Tyson

H. Zhang , T. Yu, Z. Chen, C. S. Nelson, L. N. Bezmaternykh, A. M. M. Abeykoon and T. A. Tyson, �Probing Magnetostructural Correlations in Multiferroic HoAl3(BO3)4, Phys. Rev. B in press.

T. Yu, T. A. Tyson, H. Y. Chen, A. M. M. Abeykoon, Y.-S. Chen and K. H. Ahn , �Absence of significant structural changes near the magnetic ordering temperature in small-ion rare earth perovskite RMnO3�, J. Phys.: Condens. Matter 26, 495402 (2014).

T. Yu, T. A. Tyson, P. Gao, T. Wu, X. Hong, S. Ghose, and Y.-S. Chen, �Structural changes related to the magnetic transitions in hexagonal InMnO3�, Phys. Rev. B. 90, 174106 (2014).

Junshik Um

Um, J. and G. M. McFarquhar, 2015a: Formation of atmospheric halos and applicability of geometric optics for calculating single-scattering properties of hexagonal ice crystals: Impacts of aspect ratio and ice crystal size. J. Quant. Spectrosc. Radiat. Transfer, 165, 134-152.

Ghanshyam Vaghjiani

H. Sun and G. L. Vaghjiani, Ab initio Kinetics and Thermal Decomposition Mechanism of Mononitrobiuret and 1,5-Dinitrobiuret, Journal of Chemical Physics, 142, 204301 (2015).

Anton Van Der Ven

Min-Hua Chen, Alexandra Emly, and Anton Van der Ven; “Anharmonicity and Phase Stability of Antiperovskite Li3OCl”; Physical Review B

Alexandra Emly and Anton Van der Ven; "Mg Intercalation in Layered and Spinel Host Crystal Structures for Mg Batteries"; Inorganic Chemistry

Anna A. Belak and Anton Van der Ven; "Effect of disorder on the dilute equilibrium vacancy concentrations of multicomponent crystalline solids"; Physical Review B

Michel Van Veenendaal

S. Chikara, D. Haskel, J. H. Sim, H . S. Kim, C.-C. Chen, G. Fabbris, L. S. I. Veiga, N. M. Souza-Neto, J. Terzic, K. Butrouna, G. Cao, M.-J. Han, and M. van Veenendaal, "Sr2Ir1-xRhxO4 (x<0.5): An inhomogeneous jeff=1/2 Hubbard system", Physical Review B 92, 081114(R) (2015)

Javier Fernez-Rodrez, Brian Toby, and Michel van Veenendaal, "Mixed configuration ground state in iron(II) phthalocyanine", Physical Review B 91, 214427 (2015)

Y. Wang, K. Wohlfeld, B. Moritz, C. J. Jia, M. van Veenendaal, K. Wu, C.-C. Chen, and T. P. Devereaux, "Origin of strong dispersion in Hubbard insulators", Physical Review B 92, 075119 (2015)

Cheng-Chien Chen, Michel van Veenendaal, Thomas P. Devereaux, and Krzysztof Wohlfeld, "Fractionalization, entanglement, and separation: Understanding the collective excitations in a spin-orbital chain", Physical Review B 91, 165102 (2015)

K. Wohlfeld, Cheng-Chien Chen, M. van Veenendaal,d and T.P. Devereaux, "Spin Chain in Magnetic Field: Limitations of the Large-N Mean-Field Theory", Acta Physica Polonica A 127, 201 (2015)

Y. F. Kung, C.-C. Chen, B. Moritz, S. Johnston, R. Thomale, and T. P. Devereaux, "Numerical exploration of spontaneous broken symmetries in multi-orbital Hubbard models", Physical Review B 90, 224507 (2014)

Chris Van de Walle

E. Kioupakis, D. Steiauf, P. Rinke, K. T. Delaney, and C. G. Van de Walle, "First-principles calculations of indirect Auger recombination in nitride semiconductors", Phys. Rev. B 92, 035207 (2015).

Q. Yan, E. Kioupakis, D. Jena, and C .G. Van de Walle, "First-principles study of high-field-related electronic behavior of group-III nitrides.", Phys. Rev. B 90, 121201(R), (2014).

J. L. Lyons, A. Alkauskas, A. Janotti, and C.G. Van de Walle, "First- principles theory of acceptors in nitride semiconductors", Phys. Stat. Sol. B 252, 900 (2015).

L. Gordon, J. B. Varley, J. L. Lyons, A. Janotti, and C. G. Van de Walle, "Sulfur doping of AlN and AlGaN for improved n-type conductivity", Phys. Status Solidi RRL 9, 462 (2015).

J. L. Lyons, D. Steiauf, A. Janotti, and C.G. Van de Walle, "Carbon as a Shallow Donor in Transparent Conducting Oxides", Phys. Rev. Appl. 2, 064005 (2014).

H.D. Tailor, J.L. Lyons, M. Choi, A. Janotti, and C.G. Van de Walle, "Carbon-induced trapping levels in oxide dielectrics", J. Vac. Sci. Technol. A 33, 01A120 (2015)

K. Hoang, A. Janotti, and C.G. Van de Walle, �The role of native defects in the transport of charge and mass and the decomposition of Li4BN3H10�, Phys. Chem. Chem. Phys. 16, 25314 (2014).

Kalman Varga

Brandon Cook, Arthur Russakoff and Kalman Varga, Coverage dependent work function of graphene on a Cu(111) substrate with intercalated alkali metals, Applied Physics Letters Arthur Russakoff, Sergiy Bubin, Xinhua Xie, Sonia Erattupuzha, Markus Kitzler, Kalman Varga, Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses, Physical Review A

James Vary

H.D. Potter, S. Fischer, P. Maris, J.P. Vary, S. Binder, A. Calci, J. Langhammer and R. Roth, “Ab initio neutron drops with chiral Hamiltonians,” arXiv:1406.1160; Phys. Letts. B739, 445 (2014)

Joachim Langhammer, Petr Navrátil, Sofia Quaglioni, Guillaume Hupin, Angelo Calci, and Robert Roth, “Continuum and three-nucleon force effects on 9Be energy levels,” Phys. Rev. C 91, 021301(R) J. Golak, R. Skibinski, K. Topolnicki, H. Witala, E. Epelbaum, H. Krebs, H. Kamada, U-G. Meissner, V. Bernard, P. Maris, J.P. Vary, S. Binder, A. Calci, K. Hebeler, J. Langhammer, R. Roth, A. Nogga, S. Liebig and D. Minossi, “Low-Energy neutron-deuteron reactions with N3LO chiral forces,” Eur. Phys. J. A50, 177 (2014)

P. Maris, M.A. Caprio and J.P. Vary, “Emergence of rotational bands in ab initio no-core configuration interaction calculations of the Be isotopes,” Phys. Rev. C 91, 014310 (2015)

Paul Wiecki, Yang Li, Xingbo Zhao, Pieter Maris and James P. Vary, “Non-Perturbative Calculation of the Positronium Mass Spectrum in Basis Light Front Quantization,” Few-Body Systems 56, 489(2015)

T. Dytrych, A.C. Hayes, K.D. Launey, J.P. Draayer, P. Maris, J.P. Vary, D. Langr, and T. Oberhuber, “Electron-scattering form factors of 6Li in the ab initio symmetry-guided framework,” Phys. Rev. C 91, 024326 (2015)

G. Papadimitriou and J.P. Vary, “Nucleon-nucleon scattering with the Complex Scaling Method and realistic interactions,” Phys. Rev. C Rapid Communication 91, 021001 (2015)

Yang Li, Vladimir A. Karmanov, Pieter Maris and James P. Vary, “Non-Perturbative Calculation of the Scalar Yukawa Theory in Four-Body Truncation,” Few-Body Systems 56, 495 (2015)

Dossay Oryspayev, Hasan Metin Aktulga, Masha Sosonkina, Pieter Maris and James P. Vary, “Performance Analysis of Distributed Symmetric Sparse Matrix Vector Multiplication Algorithm for Multi-core Architectures,” Concurrency Computat.: Pract. Exper., (2015)

P. Wiecki, Y. Li, X. Zhao, P. Maris and J.P. Vary, “Basis Light-Front Quantization Approach to Positronium,” Phys. Rev. D 91, 105009 (2015)

G. Papadimitriou and J.P. Vary, “Nucleon-nucleon resonances at intermediate energy using a complex energy formalism,” Phys. Letts. B 746, 121 (2015)

E. Dikmen, A. F. Lisetskiy, B. R. Barrett, P. Maris, A. M. Shirokov and J. P. Vary, “Ab initio effective interactions for sd-shell valence nucleons,” Phys. Rev. C 91, 064301 (2015)

M.A. Caprio, P. Maris, J.P. Vary and R. Smith, “Emergence of rotational collectivity in ab initio no-core configuration interaction calculations,” Rom. J. Phys. 60, 738 (2015)

M.A. Caprio, P. Maris, J.P. Vary and R. Smith, “Collective Rotation from ab initio theory,” International Journal of Modern Physics E24, 1541002 (2015)

X. Zhao, “Advances in Basis Light-Front Quantization,” Few-Body Systems 56 (2015)

Jean-Luc Vay

C. Benedetti, F. Rossi, C. B. Schroeder, E. Esarey, and W. P. Leemans , Pulse evolution and plasma-wave phase velocity in channel-guided laser-plasma accelerators, Phys. Rev. E 92, 023109 (2015)

A. Bonatto, C. B. Schroeder, J.-L. Vay, C. G. R. Geddes, C. Benedetti, E. Esarey, and W. P. Leemans, Passive and active plasma deceleration for the compact disposal of electron beams, Phys. Plasmas 22, 083106 (2015) DOI:http://dx.doi.org/10.1063/1.4928379

C. G. R. Geddes, S. Rykovanov, N. H. Matlis, S. Steinke, J.-L. Vay, E. H. Esarey, B. Ludewigt, K. Nakamura, B. J. Quiter, C. B. Schroeder, C. Toth, W. P. Leemans, “Compact quasi-monoenergetic photon sources from laser-plasma accelerators for nuclear detection and characterization”, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 350, 116-121 (2015) http://dx.doi.org/10.1016/j.nimb.2015.01.013.

B. B. Godfrey, J.-L. Vay, “Improved numerical Cherenkov instability suppression in the generalized PSTD PIC algorithm”, Computer Physics Communications, in press (2015)

P. Lee, J.-L. Vay, “Efficiency of the Perfectly Matched Layer with high-order finite difference and pseudo- spectral Maxwell solvers”, Computer Physics Communications, 94, 1-9, (2015), http://dx.doi.org/10.1016/j.cpc.2015.04.004. 6.

W. P. Leemans, A. J. Gonsalves, H.-S. Mao, K. Nakamura, C. Benedetti, C. B. Schroeder, Cs. Tóth, J. Daniels, D.E. Mittelberger, S. S. Bulanov, J.-L. Vay, C. G. R. Geddes, E. Esarey , Multi- GeV electron beams from capillary-discharge-guided subpetawatt laser pulses in the self-trapping regime, Phys. Rev. Lett. 113, 245002 (2014)

S G Rykovanov, C G R Geddes, J-L Vay, C B Schroeder, E Esarey and W P Leemans, “Quasi-monoenergetic femtosecond photon sources from Thomson Scattering using laser plasma accelerators and plasma channels.” J. Phys. B: At. Mol. Opt. Phys. 47 234013 (2014) http://dx.doi.org/10.1088/0953- 4075/47/23/234013

C.B. Schroeder, J.-L. Vay, E. Esarey, S. S. Bulanov, C. Benedetti, L.-L. Yu, M. Chen, C. G. R. Geddes, and W. P. Leemans, “Thermal emittance from ionization-induced trapping in plasma accelerators.” Phys. Rev. ST Accel. Beams 17, 101301 (2014) http://dx.doi.org/10.1103/PhysRevSTAB.17.101301

Dionisios Vlachos

Mironenko, A. V., Gilkey, M. J., Panagiotopoulou, P., Facas, G., Vlachos, D. G., & Xu, B., Ring Activation of Furanic Compounds on Ruthenium-Based Catalysts. The J. Phys. Chem. C 119, 6075-6085 (2015).

Gilkey, M. J.; Panagiotopoulou, P.; Mironenko, A. V.; Jenness, G. R.; Vlachos, D. G.; Xu, B., Mechanistic Insights into Metal-Lewis Acid Mediated Catalytic Transfer Hydrogenation of Furfural to 2-Methylfuran, ACS Catalysis (2015).

Jenness, G. R. & Vlachos, D. G. DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO2 (110). J. Phys. Chem. C 119, 5938-5945(2015).

Christiansen, M. A., Mpourmpakis, G. & Vlachos, D. G. DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(111). J. Catal. 323, 121-131 (2015).

Wang, S. G., Vorotnikov, V. & Vlachos, D. G. Coverage-Induced Conformational Effects on Activity and Selectivity: Hydrogenation and Decarbonylation of Furfural on Pd(111). ACS Catal. 5, 104-112 (2015).

Vorotnikov, V. & Vlachos, D. G. Group Additivity and Modified Linear Scaling Relations for Estimating Surface Thermochemistry on Transition Metal Surfaces: Application to Furanics. J. Phys. Chem. C 119, 10417-10426 (2015).

Patet, R. E.; Caratzoulas, S.; Vlachos, D. G., Modeling Adsorption of Molecules in H-MFI, H-BEA, and H-FAU Zeolites: Convergence Behavior of Embedded Cluster ONIOM Calculations. Journal of Physical Chemistry C, Accepted (2015)

Patet, R. E.; Nikbin, N.; Williams, C. L.; Green, S. K.; Chang, C.-C.; Fan, W.; Caratzoulas, S.; Dauenhauer, P. J.; Vlachos, D. G., Kinetic Regime Change in the Tandem Dehydrative Aromatization of Furan Diels–Alder Products. ACS Catalysis 5, 2367-2375 (2015)

Green, S. K.; Patet, R. E.; Nikbin, N.; Williams, C. L.; Chang, C.-C.; Yu, J.; Gorte, R. J.; Caratzoulas, S.; Fan, W.; Vlachos, D. G.; Dauenhauer, P. J., Diels-Alder cycloaddition of 2-methylfuran and ethylene for renewable toluene. Applied Catalysis B: Environmental Accepted (2015)

Marton Voros

Marton Voros, Giulia Galli, and Gergely T. Zimanyi Colloidal Nanoparticles for Intermediate Band Solar Cells ACS Nano 9, 6882 (2015)

Nicholas P. Brawand, Marton Voros, and Giulia Galli Surface Dangling Bonds Are a Cause of Type-II Blinking in Si Nanoparticles Nanoscale 7, 3737 (2015)

Rich Vuduc

* Casey Battaglino, Robert Pienta, Richard Vuduc. "GraSP: Distributed Streaming Graph Partitioning." In the Proceedings of the 11th High-Performance Graph Mining (HPGM) Workshop at KDD, Sydney, Australia, August 2015.

* Piyush Sao, Xing Liu, Richard Vuduc, and Xiaoye Li. "A sparse direct solver for distributed memory Xeon Phi-accelerated systems." In Proceedings of the International Parallel and Distributed Processing Symposium (IPDPS), Hyderabad, India, May 2015.

Ronald Waltz

*R.E. Waltz and N. M. Ferraro, "Theory and simulation of quasilinear transport from external magnetic field perturbations in a DIII-D plasma",Physics of Plasmas 22, 042507 (2015);

*J. E. Kinsey, G. M. Staebler, J. Candy, C. C. Petty, T. L. Rhodes, and R. E. Waltz, "Predictions of the near edge transport shortfall in DIII-D L-mode plasmas using the trapped gyro-Landau-fluid model". Physics of Plasmas 22, 012507 (2015)

*R.E. Waltz, E. M. Bass, W.W. Heidbrink, and M.A. Van Zeeland, "Developemnet and validation of a critical gradient energetic particle Alfven eigenmode transport model for DIII-D tilted neutral beam experiments", accepted fr publication in Nulear Fusion August (2015)

*Zhao Deng and R. E. Waltz, "Testing the high turbulence level breakdown of low-frequency gyrokinetics againsthigh-frequency cyclokinetic simulations",Physics of Plasmas (1994-present) 22, 056101 (2015)

*Zhao Deng, R.E. Waltz. 'Numerical methods for nonlinear simulations of cyclokinetics illustrating the breakdown of gyrokinetics at high turbulence levels", Computer Physics Communication (2015), https://dx.doi/10.1016/j.cpc2015.04.012

*C. T. Holcomb, W. W. Heidbrink, J. R. Ferron, M. A. Van Zeeland, A. M. Garofalo, W. M. Solomon, X. Gong, D. Mueller, B. Grierson, E. M. Bass, C. Collins, J. M. Park, K. Kim, T. C. Luce, F. Turco, D. C. Pace, Q. Ren and M. Podesta ?Fast-ion transport in qmin>2 , high- β steady-state scenarios on DIII-D? Phys. of Plasmas 22, 055904 (2015) (2014)

*R.E. Waltz and E.M. Bass, "Prediction of the fusion alpha density profile in ITER from local marginal stability to Alfven eigenmodes", Nucl. Fusion 54 (2014) 104006

Cai-Zhuang Wang

"New stable Re-B phases for ultra-hard materials", Xin Zhao, Manh Cuong Nguyen, Cai-Zhuang Wang, and Kai-Ming Ho, J. Phys. Conden. Matt. 26, 455401 (2014).

"Discovery of a metastable Al20Sm4 phase", Z. Ye, F. Zhang, Y. Sun, M. I. Mendelev, R. T. Ott, E. Park, M. F. Besser, M. J. Kramer, Z. Ding, C. Z. Wang, K. M. Ho, Appl. Phys. Lett. , 106, 101903 (2015).

"Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations", X. Zhao, L. Q. Ke, M. C. Nguyen, C. Z. Wang*, and K. M. Ho , J. Appl. Phys. 117, 243902 (2015).

"Structures and magnetic properties of Fe clusters on graphene", X. J. Liu, C. Z. Wang, H. Q. Lin, M. Hupalo, P. A. Thiel, K. M. Ho, M. C. Tringides, Phys. Rev. B 90, 155444 (2014).

"Theoretical Study on the Structures and Optical Absorption of Si172 Quantum Dots", Wei Qin, Wen-Cai Lu, Lin-Hua Xia, Li-Zhen Zhao, Qing-Jun Zang, C. Z. Wang, and K. M. Ho, Nanoscale, 7, 14444 (2015).

"Broadband optical absorption by tunable Mie resonance in silicon nanocone arrays", Z.Y. Wang, R. J. Zhang, S. Y. Wang, M. Lu, X. Chen, Y. X. Zheng, L. Y. Chen, Z. Ye, C. Z. Wang and K. M. Ho, Scientific Reports, 5, 7810 (2015).

"Phase diagram and electronic structure of praseodymium and plutonium", Nicola Lanata, Yong-Xin Yao, Cai-Zhuang Wang, Kai-Ming Ho, and Gabriel Kotliar, Phys. Rev. X, 5, 011008 (2015).

"Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: a molecular dynamics study", Y. Zhang, M.I. Mendelev, C.Z. Wang, R. Ott, F. Zhang, M.F. Besser, K.M. Ho, and M.J. Kramer, Phys. Rev. B 90, 174101 (2014).

"Growth Morphology and Properties of Metals on Graphene", Xiaojie Liu, Yong Han, James W. Evans, Albert K.Engstfeld, R. Juergen Behm, Michael C. Tringides, Myron Hupalo, Hai-Qing Lin, Li Huang, Kai-Ming Ho, David Appy, Patricia A. Thiel, and Cai-Zhuang Wang, Prog. Surf. Sci. 90, 397-443 (2015).

"Three-center tight-binding potential model for C and Si", W. C. Lu, C. Z. Wang, L. Z. Zhao, W. Qin, and K. M. Ho, Phys. Rev. B 92, 035206 (2015).

"Efficient and accurate treatment of electron correction with Correlation Matrix Renormalization theory", Y. X. Yao, J. Liu, C. Liu, W. C. Lu, C. Z. Wang, and K. M. Ho, Sci. Rep. 5, 13478 (2015). DOi: 10.1038/srep13478

"A coefficient average approximation towards Gutzwiller wavefunction formalism", J. Liu, Y. X. Yao, C. Z. Wang, K. M. Ho, J Phys- Condens. Matt. 27, 245604 (2015).

"Origin of pressure-induced crystallization of Ce75Al25 metallic glass", M. Wu, J. S. Tse, S. Y. Wang, C. Z. Wang, and J. Z. Jiang, Nature Commun. 6, 6493 (2015).

"Composition-dependent stability of the medium-range order responsible for metallic glass formation", F. Zhang, M. Ji, X. W. Fang, Y. Sun, C. Z. Wang, M. I. Mendelev, M. J. Kramer, R. E. Napolitano, K. M. Ho, Acta Materialia 81, 337-344 (2014).

"Structural and dynamical properties of liquid Ag74Ge26 alloy studied by experiments and ab initio molecular dynamics simulation", L. H. Xiong, K. Chen, F. S. Ke, H. B. Lou, G. Q. Yue, B. Shen, F. Dong, S.Y. Wang, L.Y. Chen, C. Z. Wang, K. M. Ho, X.D. Wang, L. H. Lai, H. L. Xie, T. Q. Xiao, and J. Z. Jiang, ACTC Mater. 92, 109-116 (2015).

"A computational study of diffusion in a glass-forming metallic liquid", T. Wang, F. Zhang, L. Yang, X. W. Fang, S. H. Zhou, M. J. Kramer, C. Z. Wang, K. M. Ho, R. E. Napolitano, Sci. Rep. 5, 10956 (2015).

"Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy", M. I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M. C. Nguyen, S. R. Wilson, C. Z. Wang, K. M. Ho, Mol. Simul. Mater. Sci, Engr. 23, 045013 (2015).

"Solute-solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study", F. Zhang, Y. Sun, Z. Ye, Y. Zhang, C. Z. Wang, M. I. Mendelev, R. T. Ott, M. J. Kramer, Z. J. Ding, K. M. Ho, J Phys- Condens. Matt. 27, 205701 (2015).

"Diffusion in a Cu-Zr metallic glass studied by microsecond scale molecular dynamics simulations", Y. Zhang, C.Z. Wang, M.I. Mendelev, F. Zhang, M.J. Kramer and K.M. Ho, Phys. Rev. B 91, 180201 (2015).

"Discovery of a metastable Al20Sm4 phase", Z. Ye, F. Zhang, Y. Sun, M. I. Mendelev, R. T. Ott, E. Park, M. F. Besser, M. J. Kramer, Z. Ding, C. Z. Wang, K. M. Ho, Appl. Phys. Lett. , 106, 101903 (2015).

"Origin of pressure-induced crystallization of Ce75Al25 metallic glass", M. Wu, J. S. Tse, S. Y. Wang, C. Z. Wang, and J. Z. Jiang, Nature Commun. 6, 6493 (2015).

"Cooling rates dependence of medium range order development in Cu64.5Zr35.5 metallic glass", Y. Zhang, F. Zhang, C.Z. Wang, M.I. Mendelev, M.J. Kramer, and K.M. Ho, Phys. Rev. B. 91, 064105 (2015).

"Local structure order in Pd78Cu6Si16 liquid", G. Q. Yue, Y. Zhang, Y. Sun, B. Shen, F. Dong ,Z. Y. Wang , R. J. Zhang, Y. X. Zheng, M. J. Kramer, S. Y. Wang, C. Z. Wang, K. M, Ho, and L. Y. Chen, Scientific Reports, 5, 8277 (2015)

"Composition-dependent stability of the medium-range order responsible for metallic glass formation", F. Zhang, M. Ji, X. W. Fang, Y. Sun, C. Z. Wang, M. I. Mendelev, M. J. Kramer, R. E. Napolitano, K. M. Ho, Acta Materialia 81, 337-344 (2014).

"Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: a molecular dynamics study", Y. Zhang, M.I. Mendelev, C.Z. Wang, R. Ott, F. Zhang, M.F. Besser, K.M. Ho, and M.J. Kramer, Phys. Rev. B 90, 174101 (2014).

"Strong correlations of dynamical and structural heterogeneity with localized soft modes in a Cu-Zr metallic glass", Y. Zhang, C.Z. Wang, F. Zhang, M. Mendelev, M. Kramer, and K.M. Ho, Appl. Phys. Lett., 105, 151910 (2014).

"Bergman-type Medium-Range Order in Rapid Quenched Ag0.74Ge0.26 Eutectic Alloy studied by ab initio Molecular Dynamics Simulation", F. S. Ke , G. Q. Yue, B. Shen, F. Dong, S. Y. Wang, Y. X. Zheng, L. Y. Chen, C. Z. Wang, K. M. Ho, Acta Materialia 80 498-504 (2014).

Haobin Wang

E. Y. Wilner, H. Wang, M. Thoss, and E. Rabani, ``Phonon dynamics in correlated quantum systems driven away from equilibrium'', Phys. Rev. B, 90, 115145 (2014).

J. Li, H. Wang, and M. Thoss, ``Quantum Dynamical Simulation of Photoinduced Electron Transfer Processes in Dye-Semiconductor Systems: Theory and Application to Coumarin 343 at TiO2'', J. Phys. Cond. Matt., 27, 134202 (2015).

H. Wang, ``Multilayer Multiconfiguration Time-Dependent Hartree Theory'', J. Phys. Chem. A, 119, 7951 (2015).

Jianwei Wang

J.W. Wang (2015) Incorporation of iodine into apatite structure: a crystal chemistry approach using Artificial Neural Network. Frontiers in Earth Science, 03, 20. doi: 10.3389/feart.2015.00020.

J.W. Wang, F.X. Zhang, J.M. Zhang, R.C. Ewing, U. Becker, Z.H. Cai (2014) Carbonate orientational order and superlattice structure in vaterite, Journal of Crystal Growth, 407, 78���86. doi:10.1016/j.jcrysgro.2014.08.028

J.W. Wang, R. C. Ewing, and U. Becker (2014) Defect formation energy in pyrochlore: the effect of crystal size. Materials Research Express, 01, 035501. doi:10.1088/2053-1591/1/3/035501

Lin-Wang Wang

Z. Wang, X.W. Jiang, S.S. Li, L.W. Wang, "An efficient atomistic quantum mechanical simulation on InAs band-to-band tunneling field-effect transistors", Appl. Phys. Lett. 104, 123504 (2014).

H. Wang, et.al L.W. Wang, G. Somorjai, "Dramatically different kinetics and mechanism at solid/liquid and solid/gas interfaces for catalytic isopropanol oxidation over size-controlled plantinum nanoparticles", J. Am. Chem. Soc. 136, 10515 (2014).

B. He, D. Zherebetskyy, A.H. Pun, L.M. Klivansky, A. McGough, C. Zhu, L.W. Wang, Y. Liu, "New form of an old natural dye: bay-annulated indigo (BAI) as an excellent electron accepting unit for high performance organic semiconductors, J. Am. Chem. Soc. 136, 15093 (2014).

J. Ma, L.W. Wang, "The role of the isolated 6s states in BiVO4: electronic and atomic structures", Appl. Phys. Lett. 105, 172102, (2014).

J. Ma, L.W. Wang, "Nanoscale charge localization induced by random orientations of organic molecules in CH3NH3PbI3 hybrid perovskite material" Nano Lett., 15, 248 (2015).

H.H. Pham, L.W. Wang, "Oxygen vacancy and hole conduction in amorphous TiO2", Phys. Chem. Chem. Phys. 17, 541 (2015).

Z. Wang, S.S. Li, L.W. Wang, "An efficient real-time time-dependent DFT method and its applications to ion-2D material collision", Phys. Rev. Lett. 114, 063004 (2015).

C. Barrett, L.W. Wang, "A double charge model for classical force field simulations" Phys. Rev. B 91, 23507 (2015).

L.W. Wang, "Full selfconsistent solution of the Dyson equation within GW approximation using a plane wave basis set" Phys. Rev. B, 91, 125135 (2015).

H.H. Pham, L.W. Wang, "Electronic structures and current conductivities in amorphous titanium dioxide", Phys. Chem. Chem. Phys. 17, 11908 (2015).

B. He, et.al L.W. Wang, Y. Liu, "A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors", Chem. Sci. 6, 3180 (2015).

Z. Gui, L.W. Wang, L. Bellaiche, "Electronic properties of electrical vortices in ferroelectric nanocomposites from large-scale ab-initio computations", Nano Lett. 15, 3224 (2015).

L. Shi, K. Xu, L.W. Wang, "A comparative study of ab initio nonradiative recombination rate calculations under different formalisms", Phys. Rev. B 91 205315 (2015).

Y. Zhang, et.al L.W. Wang, A.P. Alivisatos, M. Salmeron, "Charge percolation pathways guided by defects in quantum dot solids", Nano Lett. 15, 3249 (2015) .

A. Garcia-Lekue, M.G. Vergniory, X.W. Jiang, L.W. Wang, "Ab initio quantum transport calculations using plane waves", Progess in Surface Science 90, 292 (2015).

A. Loiudice, et.al L.W. Wang, I.D. Sharp, R. Buonsanti, "Band gap tunnability in Sb-alloyed BiVO4 quaternary oxides as visible-light absorbers for solar fuel applications" Adv. Mat.(in press)

L. Chen, et.al L.W. Wang, I. Sharp, A. Bell, J. Ager, "P-type transparent conducting oxide n-type semiconductor heterojunctions for efficient and stable solar water oxidation" J. Amer. Chem. Soc. 137, 9595 (2015).

J. Wang, Y. Zhang, L.W. Wang, "Systematic approach for simultaneously correcting the band-gap and p-d separation errors", Phys. Rev. B 92, 045211 (2015).

L. Dou, et.al Wang, A.P. Alivisatos, P. Yang, "Atomically thin two-dimensional organic-inorganic hybrid perovskites", Science (in press).

J. Zheng, et.al L.W. Wang, Y. Wu, F. Pan, "Optimized solid-liquid interface enabling ultra-high charging and discharging rate for advanced lithium-ion batteries", Nano Lett. (in press).

X.W. Jiang, J.W. Luo, S.S. Li, L.W. Wang, "How good is Mono-layer transition-metal dischalcogenide tunnel field-effect transitors in sub-10 nm? -- an ab initio simulation study", IEDM, 2015

H.H. Pham, L.W. Wang, "DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS", Phys. Chem. Chem. Phys. (in press).

Sanwu Wang

S.-Y. Liu, S. Liu, D. Li, S. Wang, J. Guo, Y.G. Shen, "Ab initio atomistic thermodynamics study on the oxidation mechanism of binary and ternary alloy surfaces", Journal of Chemical Physics 142, 064705 (2015).

J. Guo, Z.J. Liu, S. Wang, Y.G. Shen, "Enhancement of thermal stability by microstructural refinement in nanocomposite materials", Scripta Materialia 87, 33 (2014).

Shaoheng Wang

Shaoheng Wang, , J. Guo, F. Lin, V.S. Morozov, R.A. Rimmer, H. Wang, Y. Zhang "Capture, Acceleration and Bunching RF Systems for the MEIC Booster and Storage Rings" Proceedings of the 6th International Particle Accelerator Conference, 2015, Richmond, USA

Yi Wang

Y. Wang, W. Y. Wang, L. Q. Chen, and Z. K. Liu, gBonding charge density from atomic perturbationsh, J. Comput. Chem.36 (2015) 1008-1014.(Cover Image) http://dx.doi.org/10.1002/jcc.23880

S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, gInsight into structural, elastic, phonon, and thermodynamic properties of a-sulfur and energy-related sulfides: A comprehensive first-principles studyh, J. Mater. Chem. A 3 (2015) 8002-8014. http://dx.doi.org/10.1039/C4TA07062C

Huazhi Fang, Yi Wang, Shunli Shang and Zi-Kui Liu, gNature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTiO3, Phys. Rev. B. 91 (2015), 024104. http://dx.doi.org/10.1103/PhysRevB.91.024104

S. L. Shang, Y. Wang, G. Lindwall, N. R. Kelly, T. J. Anderson, and Z. K. Liu, gCation disorder regulation by microstate configurational entropy in photovoltaic absorber materials Cu2ZnSn(S,Se)4h, J. Phys. Chem. C 118 (2014) 24884-24889. http://dx.doi.org/10.1021/jp508840s

Z. K. Liu, Y. Wang, and S. L. Shang, gThermal expansion anomaly regulated by entropyh, Sci. Rep. 4 (2014) 7043. http://dx.doi.org/10.1038/srep07043

Thorsten Weber

M. S. Schöffler, T. Jahnke, M. Waitz, F. Trinter, U. Lenz, C. Stuck, M. Jones, M. S. Pindzola, A. Belkacem, C. L. Cocke, A. Landers, J. Colgan, A. Kheifets, I. Bray, H. Schmidt-Böcking, R. Dörner and Th. Weber Single photon double ionization of Helium at 800 eV – observation of the Quasi Free Mechanism Journal of Physics: Conference Series, 488, (2014), 022007

B. Gaire, I. Bocharova, F.P. Sturm, N. Gehrken, J. Rist, H. Sann, M. Kunitski, J. Williams, M.S. Schoeffler, T. Jahnke, B. Berry, M. Zohrabi, M. Keiling, A. Moradmand, A.L. Landers, A. Belkacem, R. Doerner, I. Ben-Itzhak, R. Doerner, and Th. Weber Auger decay and subsequent fragmentation pathways of ethylene following K-shell ionization Phys. Rev. A, 92, (2015), 013408

A.J. Menssen, C.S. Trevisan, M.S. Schoeffler, A. Gatton, J. Sartor, M. Zohrabi, B. Berry, B. Gaire, F. Trinter, A. Belkacem, T. Jahnke, R. Doerner, A.L. Landers, C.W. McCurdy, T.N. Rescigno, Th. Weber, J. B. Williams Molecular frame photoelectron angular distributions for core ionization of ethane, carbon tetrafluoride and 1,1-diuoroethylene To be submitted to J. Phys. B: At. Mol. Opt. Phys., (2015)

William Weber

1. D. S. Aidhy, C. Lu, K. Jin, H. Bei, Y. Zhang, L. Wang, and W. J. Weber, Point defect evolution in Ni, NiFe, and NiCr alloys from atomistic simulations and experiments, Acta Materialia 99: 69-76 (2015).

Y. Zhang, R. Sachan, O. H. Pakarinen, M. F. Chisholm, P. Liu, H. Xue, and W. J. Weber, "Ionization-induced annealing of pre-existing defects in silicon carbide," Nature Commun. 6, 8049 (2015).

E. Zarkadoula, O. H. Pakarinen, H. Xue, Y. Zhang, and W. J. Weber, "Predictive modeling of synergistic effects in nanoscale ion track formation," Phys. Chem. Chem. Phys. 17 [35]: 22538-22542 (2015).

B. Liu, V. R. Cooper, Y. Zhang, and W. J. Weber, "Segregation and trapping of oxygen vacancies near the SrTiO3 Sigma3 (1 1 2) [1 1 1] tilt grain boundary," Acta Materialia 90: 394-399 (2015).

F. Yuan, Y. Zhang, and W. J. Weber, "Vacancy-Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria," J. Physical Chemistry C 119 [23]: 13153-13159 (2015).

W. J. Weber, E. Zarkadoula, O. H. Pakarinen, R. Sachan, M. F. Chisholm, P. Liu, H. Xue, K. Jin, and Y. Zhang, "Synergy of elastic and inelastic energy loss on ion track formation in SrTiO3," Scientific Reports 5: 7726 (2015).

W. J. Weber, D. M. Duffy, L. Thome and Y. Zhang, "The role of electronic energy loss in ion beam modification of materials," Curr. Opin. Solid State Mater. Sci. 19 [1]: 1-11 (2015).

D. S. Aidhy, Y. Zhang, and W. J. Weber, "Radiation damage in cubic ZrO2 and yttria-stabilized zirconia from molecular dynamics simulations," Scripta Materialia 98: 16-19 (2015).

H. Y. Xiao, W. J. Weber, Y. Zhang, X. T. Zu, and S. Li, "Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study," Scientific Reports 5: 8265 (2015).

D. S. Aidhy, B. Liu, Y. Zhang, and W. J. Weber, "Chemical expansion of affected oxygen vacancy stability in different oxide structures from first principles calculations," Computational Materials Science 99: 298-305 (2015).

D. S. Aidhy, B. Liu, Y. Zhang, and W. J. Weber, "Strain-Induced Phase and Oxygen-Vacancy Stability in Ionic Interfaces from First-Principles Calculations," J. Physical Chemistry C 118 [51]: 30139-30144 (2014).

D. S. Aidhy, Y. Zhang, and W. J. Weber, "(001) SrTiO3 - (001) MgO interface and oxygen-vacancy stability from first-principles calculations," ACS Applied Materials & Interfaces 6 [17]: 15536-15541 (2014).

B. Liu, D. S. Aidhy, Y. Zhang, and W. J. Weber, "Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO2-UO2 solid solutions," Phys. Chem. Chem. Phys. 16 [46]: 25461-25467 (2014).

Suhuai Wei

Ji-Hui Yang, Wan-Jian Yin, Ji-Sang Park, James Burst, Wyatt K. Metzger, Tim Gessert, Teresa Barnes, and Su-Huai Wei, Enhanced p-type Dopability of P and As in CdTe Using Non-equilibrium Thermal Processing, Journal of Applied Physics 118, 025102 (2015)

Ji-Hui Yang, Ji-Sang Park, Joongoo Kang, and Su-Huai Wei, First-principles multiple-barrier diffusion theory: The case study of interstitial diffusion in CdTe, PHYSICAL REVIEW B 91 (075202) 2015

Ji-Sang Park, Ji-Hui Yang, Ana Kanevce, Sukgeun Choi, Ingrid L. Repins, and Su-Huai Wei, Ordering-induced direct-to-indirect band gap transition in multication semiconductor compounds, PHYSICAL REVIEW B 91 (075204) 2015

Ji-Sang Park, Joongoo Kang, Ji-Hui Yang, Wyatt Metzger and Su-Huai Wei, Stability and electronic structure of the low-� grain boundaries in CdTe: a density functional study, NEW JOURNAL OF PHYSICS 17 (013027) 2015

Wan-Jian Yin, Ji-Hui Yang, Joongoo Kang, Yanfa Yan and Su-Huai Wei, Halide perovskite materials for solar cells: a theoretical review, Journal of Materials Chemistry A 3 (8926) 2015

Harel Weinstein

Stolzenberg S, Quick M, Zhao C, Gotfryd K, Khelashvili G, Gether U, Loland CJ, Javitch JA, Noskov S, Weinstein H, Shi L. "Mechanism of the Association between Na+ Binding and Conformations at the Intracellular Gate in Neurotransmitter:Sodium Symporters". Journal of Biological Chemistry 2015 290(22):13992-14003.

Khelashvili G, Doktorova M, Sahai M, Johner N, Shi L, Weinstein H. "Computational modeling of the N-terminus of the human dopamine transporter and its interaction with PIP2-containing membranes." Proteins 2015 83(5):952-969.

Khelashvili G, Stanley N, Sahai M, Medina J, LeVine MV, Shi L, De Fabritiis G, Weinstein H. "Spontaneous Inward Opening of the Dopamine Transporter Is Triggered by PIP2-Regulated Dynamics of the N-Terminus." ACS Chemical Neuroscience 2015, Aug 17, 10.1021/acschemneuro.5b00179. Highlighted on the journal website.

Sensoy O, Weinstein H. "A mechanistic role of Helix 8 in GPCRs: Computational modeling of the dopamine D2 receptor interaction with the GIPC1-PDZ-domain." Biochimica et Biophysica Acta 2015 1848 (4):976–983.

Khelashvili G, Weinstein H. "Functional mechanisms of neurotransmitter transporters regulated by lipid-protein interactions of their terminal loops." Biochimica et Biophysica Acta 2015 1848(9):1765-1774.

Akyuz N, Georgieva ER, Zhou Z, Stolzenberg S, Cuendet MA, Khelashvili G, Altman RB, Terry DS, Freed JH, Weinstein H, Boudker O, Blanchard SC. "Transport domain unlocking sets the uptake rate of an aspartate transporter." Nature 2015 518(7537):68-73.

Dan Werthimer

Korpela, E. J., Sallmen, S. M., and Greene, D. L., ?Indications of Technology in Planetary Transit Light Curves - Dark-side Illumination,? Astrophys. J. 809, 139 (Aug. 2015). Sallmen, S. M., Korpela, E. J., Bellehumeur, B., Tennyson, E. M., Grunwald, K., and Lo, C. M., ?Interstellar HI Shells Identified in the SETHI Survey,? Astron. J. 149, 198 (May 2015).

Myung Whangbo

J. Liu, H.-J. Koo, H. J. Xiang, R. K. Kremer and M.-H. Whangbo, �Most spin-1/2 transition-metal ions do have single ion anisotropy�, J. Chem. Phys. 141, 124113 (2014).

H.-J. Koo and M.-H. Whangbo, �Simultaneous presence of two different magnetic structures in a single crystalline solid? Hydrogen-distribution- dependent magnetism�, Inorg. Chem. 53, 10800�10802 (2014).

E. E. McCabe, C. Stock, J. L. Bettis Jr., M.-H. Whangbo, and J. S. O. Evans, �Magnetism of the Fe2+ and Ce3+ sublattices in Ce2O2FeSe2: a combined neutron powder diffraction, inelastic neutron scattering and density functional study�, Phys. Rev. B 90, 235115 (2014).

E. A. Zvereva, V. B. Nalbandyan, M. A. Evstigneeva, H.-J. Koo, M.-H. A. Gridina, G. E. Yalovega, A. V. Churikov, A. N. Vasiliev, and B. B�chner, �Magnetic and electrode properties of the layered triangular-lattice tellurate Li4NiTeO6�, J. Solid State Chem. 225, 89 (2015).

K�vin Galliez, Philippe Deniard, Christophe Payen, David Lambertin, Florence Bart, Hyun-Joo Koo, Myung-Hwan Whangbo, and St�phane Jobic, �Pair distribution function and density functional theory analyses of hydrogen trapping by -MnO2�, Inorg. Chem., 54, 1194 (2015).

V. B. Nalbandyan, E. A. Zvereva, A. Yu. Nikulin, I. L. Shukaev, M.- H.Whangbo, H.-J. Koo, M. Abdel-Hafiez, X.-J. Chen, C. Koo, A. N. Vasiliev, and R. Klingeler, �A new phase of MnSb2O6 prepared by ion exchange: structural, magnetic and thermodynamic properties�, Inorg. Chem. 54, 1705 (2015).

E. Can�vet, B. F�k, J. H. Chun, R. K. Kremer, M. Enderle, E. E. Gordon, J. L. Bettis, M.-H. Whangbo, J. W. Taylor and D. T. Adroja, �Spin excitations in the two-dimensional strongly coupled dimer system malachite�, Phys. Rev. B 91, 060402(R) (2015).

M.-H. Whangbo, E. E. Gordon, J. L. Bettis, Jr., A. Bussmann-Holder and J. K�hler, �Tolerance factor and cation-anion orbital interactions differentiating between the polar and antiferrodistortive structures of perovskite oxides ABO3�, Z. Anorg. Allg. Chem. 641, 1043 (2015).

Hee Hwan Kim, Il Han Yu, Hoon Sik Kim, Hyun-Joo Koo and Myung-Hwan Whangbo, �On why the two polymorphs of NaFePO4 exhibit widely different magnetic structures: Density functional analysis�, Inorg. Chem. 54, 4966 (2015).

Cory Read, Elijah E. Gordon, Mark D. Smith, Jeongho Yeon, Gregory Morrison, Myung-Hwan Whangbo and Hans-Conrad zur Loye, �Synthesis of the Layered Quaternary Uranium Containing Oxide Cs2Mn3U6O22 and Characterization of its Magnetic Properties�, Inorg. Chem. 54, 5495 (2015).

Elena A. Zvereva, Igor A. Presniakov, Myung-Hwan Whangbo, Hyun-Joo Koo, Tatyana V. Frantsuzenko, Olga A. Savelieva, Alexey V. Sobolev, Vladimir B. Nalbandyan, Pei-Shan Shih, Jen-Che Chiang, Jenn-Min Lee, Jin-Ming Chen, Jiunn-Yuan Lin, Bernd B�chner, and Alexander N. Vasiliev, �Crucial role of site disorder and frustration in unusual magnetic properties of quasi 2D triangular lattice antimonate Na4FeSbO6�, Appl. Mag. Resonance 06/2015; DOI:10.1007/s00723-015-0700-5.

Changhoon Lee, Jisook Hong, Alessandro Stroppa, Myung-Hwan Whangbo, and Ji Hoon Shim, �Organic-inorganic hybrid perovskites ABI3 (A = CH3NH3, NH2CHNH2; B = Sn, Pb) as potential thermoelectric materials: A density functional evaluation�, RSC Adv. 5, 78701 (2015).

Gwilherm N�nert, Elijah E. Gordon, Myung-Hwan Whangbo, Ippei Nomoto, Hirohiko Sato. �Neutron diffraction and density functional analyses of the magnetic structure of the polar trigonal iron-boracite Fe3B7O13(OH)�, Phys. Rev. B, submitted.

M.-H. Whangbo, E. E. Gordon, H. J. Xiang, H.-J. Koo and C. Lee, �Prediction of spin orientations in terms of HOMO-LUMO interactions using spin-orbit coupling as perturbation�, Acc. Chem. Res., submitted.

Martin White

Stark, Casey W., White, Martin, Lee, Khee-Gan, and Hennawi, Joseph F., Protocluster discovery in tomographic Ly α forest flux maps, Monthly Notices of the Royal Astronomical Society, 453, 327

Vlah, Zvonimir, White, Martin, and Aviles, Alejandro, A Lagrangian effective field theory, Journal of Cosmology and Astro-Particle Physics, 9,

White, Martin, Reconstruction within the Zeldovich approximation, Monthly Notices of the Royal Astronomical Society, 450, 3828

White, Martin, Reid, Beth, Chuang, Chia-Hsun, Tinker, Jeremy L., McBride, Cameron K., Prada, Francisco, and Samushia, Lado, Tests of redshift-space distortions models in configuration space for the analysis of the BOSS final data release, Monthly Notices of the Royal Astronomical Society, 447, 245

Lee, Khee-Gan, Hennawi, Joseph F., Stark, Casey, Prochaska, J. Xavier, White, Martin, Schlegel, David J., Eilers, Anna-Christina, Arinyo-i-Prats, Andreu, Suzuki, Nao, Croft, Rupert A. C., Caputi, Karina I., Cassata, Paolo, Ilbert, Olivier, Garilli, Bianca, Koekemoer, Anton M., Le Brun, Vincent, Le Fèvre, Olivier, Maccagni, Dario, Nugent, Peter, Taniguchi, Yoshiaki, Tasca, Lidia A. M., Tresse, Laurence, Zamorani, Gianni, and Zucca, Elena, Lyα Forest Tomography from Background Galaxies: The First Megaparsec-resolution Large-scale Structure Map at z > 2, The Astrophysical Journal, 795,

Reid, Beth A., Seo, Hee-Jong, Leauthaud, Alexie, Tinker, Jeremy L., and White, Martin, A 2.5 per cent measurement of the growth rate from small-scale redshift space clustering of SDSS-III CMASS galaxies, Monthly Notices of the Royal Astronomical Society, 444, 502

Lee, Khee-Gan, Hennawi, Joseph F., White, Martin, Croft, Rupert A. C., and Ozbek, Melih, Observational Requirements for Lyα Forest Tomographic Mapping of Large-scale Structure at z ~ 2, The Astrophysical Journal, 788,

White, Martin, The Zel'dovich approximation, Monthly Notices of the Royal Astronomical Society, 439, 3640 White, Martin, Tinker, Jeremy L., and McBride, Cameron K., Mock galaxy catalogues using the quick particle mesh method, Monthly Notices of the Royal Astronomical Society, 437, 2606

Wang, Lile, Reid, Beth, and White, Martin, An analytic model for redshift-space distortions, Monthly Notices of the Royal Astronomical Society, 437, 599

Stephen Whitelam

Mannige, R.V.; Haxton, T.K.; Proulx, C.; Robertson, E.J.; Battigelli, A.; Butterfoss, G.L.; Zuckermann, R.N.; Whitelam, S. Peptoid nanosheets exhibit a new secondary structure motif, Nature, in press (2015).

Heterogenity of functional groups in a metal-organic framework displays magic number ratios, A.C.- H. Sue, R.V. Mannige, H. Deng, G. Cao, C. Wang, F. Gandara, J.F. Stoddart*, S. Whitelam,* O.M. Yaghi*, PNAS (2015)

Modeling Sequence-Specific Polymers Using Anisotropic Coarse-Grained Sites Allows Quantitative Comparison with Experiment, T.K. Haxton*, R.V. Mannige , R.N. Zuckermann, S.Whitelam*, J. Chem. Theory Comput., 11, 1, 303 (2015)

Structure-determining step in the hierarchical assembly of peptoid nanosheets, B. Sanii, T.K. Haxton, G.K. Olivier, A. Cho, B. Barton, C. Proulx, S. Whitelam, R.N. Zuckermann*, ACS Nano, 8, 11, 11674 (2014)

Brian Wirth

BD Wirth, K.D. Hammond, S.I. Krashenninikov, and D. Maroudas, "Challenges and Opportunities of Modeling Plasma Surface Interactions in Tungsten using High Performance Computing", Journal of Nuclear Materials 463 (2015) 30-38.

M.A. Cusentino, K.D. Hammond, F. Sefta, N. Juslin, and B.D. Wirth, “A Comparison of Interatomic Potentials for Modeling Tungsten-Hydrogen-Helium Plasma-Surface Interactions”, Journal of Nuclear Materials 463 (2015) 347-350.

BD Wirth, K.D. Hammond, S.I. Krashenninikov, and D. Maroudas, “Challenges and Opportunities of Modeling Plasma Surface Interactions in Tungsten using High Performance Computing, Journal of Nuclear Materials 463 (2015) 30-38.

F. Ferroni, K.D. Hammond and B.D. Wirth, Sputtering Yields of Pure and Helium-Implanted Tungsten under Fusion-Relevant Conditions Calculated using Molecular dynamics, Journal of Nuclear Materials (2015) 458 (2015) 419-424.

K.D. Hammond and B.D. Wirth, �Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten�, Journal of Applied Physics 116 (2014) 143301.

G. Nandipati, W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth, “Displacement cascades and defect annealing in tungsten, Part II: Object kinetic Monte Carlo simulation of tungsten cascade aging”, Journal of Nuclear Materials 462 (2015) 338-344.

G. Nandipati, W. Setyawan, H.L. Heinisch, K.J. Roche, R.J. Kurtz, and B.D. Wirth, “Displacement cascades and defect annealing in tungsten, Part III: The sensitivity of cascade annealing in tungsten to the values of kinetic parameters”, Journal of Nuclear Materials 462 (2015) 345-353.

K.D. Hammond and B.D. Wirth, “Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten”, Journal of Applied Physics 116 (2014) 143301.

Michael Wolf

Michael M. Wolf and Benjamin A. Miller: �Improving the Performance of Graph Analysis Through Partitioning and Sampling,� 2015 IEEE HPEC Proc.

Michael M. Wolf and Benjamin A. Miller: "Effects of Graph Structure on 2D Partitioning of Scale-Free Graphs with Sampling," 2015 SIAM Workshop on Network Science, Poster.

Christopher Wolverton

S. Kim, M. Aykol and C. Wolverton "Surface Phase Diagram and Stability of (001) and (111) LiMn2O4 Spinel Oxides" Phys. Rev. B 92 (2015) 115411.

M. Aykol, S. Kim and C. Wolverton "van der Waals Interactions in Layered Lithium Cobalt Oxides" J. Phys. Chem. C 119 (2015) 19053.

L. Jaberi-Ansari, K. P. Puntambekar, S. Kim, M. Aykol, L. Luo, J. Wu, B. D. Myers, H. Iddir, J. T. Russell, S. Saldana, R. Kumar, M. M. Thackeray, L. A. Curtiss, V. P. Dravid, C. Wolverton and M. C. Hersam, "Suppressing Manganese Dissolution from Lithium Manganese Oxide Spinel Cathodes with Single-Layer Graphene" Adv. Energy Mater. 5 (2015) 1500646.

Y. Wang, K. Michel, Y. Zhang and C. Wolverton "Thermodynamic stability of transition metals on the Mg-terminated MgB2 (0001) surface and their effects on hydrogen dissociation and diffusion" Phys. Rev. B 91 (2015) 115431.

S. Kirklin, M. K. Y. Chan, L. Trahey, M. M. Thackeray and C. Wolverton, "High-throughput screening of high-capacity electrodes for hybrid Li-ion?Li? O2 cells" Phys. Chem. Chem. Phys. 16 (2014) 22073.

Stan Woosley

Chen, K. J., Woosley, S., Heger, A., Almgren, A., and Whalen, D. J., 2014, "Two-dimensional Simulations of Pulsational Pair-instability Supernovae ", Astrophysical Journal, 792, 28 - 33

Chen, K. J., Heger, A., Woosley, S., Almgren, A., and Whalen, D. J., 2014, "Pair Instability Supernovae of Very Massive Population III Stars", Astrophysical Journal, 792, 44 - 55

Chen, K. J., Heger, A., Woosley, S., et al. 2014, "The General Relativistic Instability Supernova of a Supermassive Population III Star", Astrophysical Journal, 790, 162,

Chen, K. J., Bromm, V., Heger, A., Jeon, M., and Woosley, S.\ 2015,"Cosmological Impact of Population III Binaries", Astrophysical Journal, 802, 13

Kleiser, I. K. W., and Kasen, D., 2014, "Rapidly fading supernovae from massive star explosions", Monthly Notices of the Royal Astronomical Society, 438, 318 - 328

Malone, C. M., Nonaka, A., Woosley, S. E., et al., 2014, "The Deflagration Stage of Chandrasekhar Mass Models for Type Ia Supernovae. I. Early Evolution" Astrophysical Journal, 782, 11 - 34

Malone, C. M., Zingale, M., Nonaka, A., Almgren, A. S., and Bell, J. B., 2014, "Multidimensional Modeling of Type I X-Ray Bursts. II. Two-dimensional Convection in a Mixed H/He Accretor", Astrophysical Journal, 788, 115 - 126

Moll, R., Raskin, C., Kasen, D., and Woosley, S. E., 2014, ``Early Detonations of Merging White Dwarfs'', Astrophysical Journal, 785, 105 - 117

Raskin, C, Kasen, D., Moll, R., Schwab, J., and Woosley, S. E., 2014 ``Type Ia Supernovae from Merging White Dwarfs. II. Post-merger Detonations'', Astrophysical Journal, 788, 75 - 86

Roth, N., and Kasen, D., 2015, "Monte Carlo Radiation Hydrodynamics with Implicit Methods", Astrophysical Journal Suppl., 217, 9 - 29

Jianzhong Wu

Nitrogen-Doped Porous Aromatic Frameworks for Enhanced CO2 Adsorption”, J. Fu, R. Custelcean, J. Wu, D.E. Jiang, Journal of Colloid and Interface Science, 438, 191-195 (2015).

Density functional methods for fast screening of metal-organic frameworks for hydrogen storage”, J. Fu, Y. Liu, Y. Tian, J. Wu, Journal of Physical Chemistry C, 119 (10), 5374-5385, 2015.

Structure of an electric double layer containing a 2:2 valency dimer electrolyte”, W. Silvestre- Alcantara, D. Henderson, J. Wu, M. Kaja and S. Lamperski, Journal of Colloid and Interface Science, 449 175–179, 2015.

Molecular dynamics for the charging behavior of nanostructured electric double layer capacitors containing room temperature ionic liquids”, X. Kong, Z.X. Li, D. N. Lu, Z. Liu, and J. Wu, Nano Research, 8(3): 931-940, 2015.

Density functional theory study of the capacitance of single file ions in a narrow cylinder”, X. Kong, J. Wu, and D. Henderson, Journal of Colloid and Interface Science, 449, 130–135, 2015.

Molecular density functional theory for multiscale modeling of hydration free energy”, J. Fu, Y. Liu, J. Wu, Chemical Engineering Science, 126, 370–382, 2015.

Theoretic Insights into Porous Carbon-Based Supercapacitors”, N. Mehio, S. Dai, J. Wu, and D. Jiang, Chapter in “Nanocarbons for Advanced Energy Storage” edited by X. L. Feng, John Wiley & Sons, Inc., 361-378, 2015 (invited).

Molecular dynamics simulation for hydration effect on CO2 diffusion in carbonic anhydrase” G. Chen, D. N. Lu, J. Wu and Z. Liu, Journal of Chemical Industry and Engineering, 66(8), 2903-2910, 2015.

J. Fu, Y. Tian, and J. Wu, “Classical density functional theory for methane adsorption in metal- organic framework materials”, AIChE Journal, 61(9), 3012–3021, 2015.

J. Kim and J. Wu, “A thermodynamic model for the genome packaging in hepatitis B virus”, Biophysical Journal, 10.1016/j.bpj.2015.08.021, 2015.

J. Fu and J. Wu, “Predicting thermodynamic data from first principles: hydration free energies for common organic molecules”, Fluid Phase Equilibria, 0.1016/j.fluid.2015.05.042, 2015.

X. Kong, A. Gallegos, D. N. Lu, Z. Liu, and J. Wu, “A Molecular Theory for Optimization of Electrode Configuration and Process Parameters in Blue Energy Extraction”, Phys. Chem. Chem. Phys., DOI: 10.1039/c5cp03514g, 2015.

J. Kim, Y. Tian, and J. Wu, “Thermodynamic and structural evidences for reduced hydrogen bonding among water molecules near small hydrophobic solutes”, Journal of Physical Chemistry B, DOI: 10.1021/acs.jpcb.5b05281, 2015. 14. J. Fu, Y. Tian, and J. Wu, “Seeking metal-organic frameworks (MOFs) for methane storage in natural gas vehicles”, Adsorption, accepted, 2015.

John (Kesheng) Wu

Bin Dong, Surendra Byna, Kesheng Wu, "Parallel query evaluation as a Scientific Data Service," in 2014 IEEE International Conference on Cluster Computing (CLUSTER), pp.194-202, 22-26 Sept. 2014 doi: 10.1109/CLUSTER.2014.6968765

Hsuan-Te Chiu, Jerry Chou, Venkat Vishwanath, Surendra Byna and Kesheng Wu, "Simplifying Index File Structure to Improve I/O Performance of Parallel Indexing" in The 20th IEEE International Conference on Parallel and Distributed Systems (ICPADS), December 2014.

David A. Boyuka, II, Houjun Tang, Kushal Bansal, Xiaocheng Zou, Scott Klasky, and Nagiza F. Samatova. 2015. The hyperdyadic index and generalized indexing and query with PIQUE. In Proceedings of the 27th International Conference on Scientific and Statistical Database Management (SSDBM '15), Amarnath Gupta and Susan Rathbun (Eds.). ACM, New York, NY, USA, , Article 20 , 12 pages. DOI=10.1145/2791347.2791374 http://doi.acm.org/10.1145/2791347.2791374

X. Zou, K. Wu, D.Boyuka II, D. Martin, S. Byna, H. Tang, K. Bansal, T. Ligocki, H. Johansen, and N. Samatova "Parallel In Situ Detection of Connected Components in Adaptive Mesh Refinement Data", IEEE/ACM CCGrid 2015

Jialin Liu, Yong Chen and Surendra Byna, "Collective Computing for Scientific Big Data Analysis”, Eighth International Workshop on Parallel Programming Models and Systems Software for High-End Computing (P2S2), 2015 L. Wu, K. Wu, A. Sim, M. Churchill, J. Y. Choi, A. Stathopoulos, CS Chang, S. Klasky, "High-Performance Outlier Detection Algorithm for Finding Blob-Filaments in Plasma", 5th International Workshop on Big Data Analytics: Challenges, and Opportunities (BDAC’14), 2014,

Spyros Blanas, Kesheng Wu, Surendra Byna, Bin Dong, Arie Shoshani, "Parallel Data Analysis Directly on Scientific File Formats", SIGMOD 14, 2014, 385--396, doi: 10.1145/2588555.2612185

Ruqian Wu

X. Zhou, L. Ma, Z. Shi, G. Y. Guo, J. Hu, R. Q. Wu, and S. M. Zhou, �Tuning magnetotransport in PdPt/Y3Fe5O12: Effects of magnetic proximity and spin-orbit coupling�, Appl. Phys. Lett. 105, 012408 (2014).

J. Hu, Z.Y. Zhu, and R.Q. Wu, �Chern Half metal: The Case of Graphene With Co or Rh Adatom�, Nano. Lett. 15, 2074 (2015).

J. Karel, J. Juraszek, J. Minar, C. Bordel, K.H. Stone, Y.N. Zhang, J. Hu, R.Q. Wu, H. Ebert, J.B. Kortright and F. Hellman, �The Effect of Chemical Order on the Magnetic and Electronic Properties of Epitaxial, Phys. Rev. B 91, 144402
 (2015).

J. Li, J. Hu, H. Wang and R.Q. Wu, �Rhenium-phthalocyanine molecular nanojunction with high magnetic anisotropy and high spin filtering efficiency�, Appl. Phys. Lett. 107, 032404 (2015).

H. Wang, C.T. Shi, J. Hu, C. Yu and R.Q. Wu, �Possible Origins of the Flux Noise in Superconducting Quantum Interference Devices�, Phys. Rev. Lett. in press.

A. Kabir, J. Hu, V. Turkowski, R.Q. Wu and T.S. Rahman, �Magnetic anisotropy of FePt nanoparticles�, Phys. Rev. B, in press.

H.H. Fu, D.D. Wu, Z.Q. Zhang, L. Gu, M.H. Wu and R.Q. Wu, “New Designs of Spin-Seebeck Diode Based on Two-dimensional Materials”, Phys. Rev. B, 92, 045418 (2015).

Xifan Wu

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory, Molecular Physics, DOI:10.1080/00268976.2015.1059959

A. Bankura, B. Santra, R. A. DiStasio Jr., C. W. Swartz, M. L. Klein, and X. Wu, A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory, Molecular Physics, DOI:10.1080/00268976.2015.1059959.

D. Lee, H. Lu, Y. Gu, S.-Y. Choi, S.-D. Li, S. Ryu, T. R. Paudel, K. Song, E. Mikheev, S. Lee, S. Stemmer, D. A. Tenne, S. H. Oh, E. Y. Tsymbal, X. Wu, L.-Q. Chen, A. Gruverman, C. B. Eom, Giant Enhancement of Ferroelectricity in a Reduced Dimension, Science 349, 1314 (2015).

X. Z. Lu, Xifan Wu, H. J. Xiang, General Microscopic Model of Magnetoelastic Coupling from First-Principles, Physical Review B 91, 100405(R) (2015). 4. Hongwei Wang, Lixin He, and Xifan Wu, Room temperature multiferroism in CaTcO3 by interface engineering, Computational Materials Science 96, 171 (2015).

Zhigang Wu

Marc Dvorak, Xiao-Jia Chen, and Zhigang Wu, Quasiparticle energies and excitonic effects in dense solid hydrogen near metallization, Phys. Rev. B 90, 035103 (2014).

Marc Dvorak and Zhigang Wu, Geomatrically induced transitions between semimetal and semiconductor in graphene, Phys. Rev. B 90, 115415 (2014).

Huashan Li, Zhibin Lin, Mark T. Lusk, and Zhigang Wu, Charge separation at nanoscale interfaces, J. Chem. Phys. 141, 154701 (2014).

Marc Dvorak and Zhigang Wu, Drift of Dirac points in defected grapheme, Nanoscale 7, 3645 (2015).

Xinquan Wang and Zhigang Wu, Comment on "d+id’ Chiral Superconductivity in Bilayer Silicene", Phys. Rev. Lett. 114, 099701 (2015).

Christopher Marchbanks and Zhigang Wu, Reduction of heat capacity and group velocity in silicon nanowires, J. Appl. Phys. 117, 084305 (2015).

Xinquan Wang, Marc Dvorak and Zhigang Wu, Failure of hybrid functionals on band gaps of materials at nanoscale, editorially accepted by Phys. Rev. B (2015).

Marc Dvorak and Zhigang Wu, Giant excitonic effect and tunable optical spectrum in graphene by defects patterning, submitted to Phys. Rev. B 92, 035422 (2015).

Donald Wuebbles

Wuebbles, D. J., K. Kunkel, M. Wehner, and Z. Zobel, 2014: Severe weather in the United States under a changing climate. EOS, 95, 149-150; DOI: 10.1002/2014EO180001.

Wuebbles, D. J., and S. Sanyal, 2015: Air quality in a cleaner energy world. Current Pollution Report, DOI 10.1007/s40726-015-0009-x.

Ravishankara, A. R., Y. Rudich, and D. J. Wuebbles, 2015: Physical chemistry of climate metrics. Chemical Reviews, DOI: 10.1021/acs.chemrev.5b00010.

He, H., X.-Z. Liang, and D. J. Wuebbles, 2015: Effects of emissions change, climate change and long-range transport on regional modeling of future U.S. particulate matter pollution. Atmos. Environ., submitted.

Khodayari, A., S. Times, S. C. Olsen, D. Phoenix, and D. J. Wuebbles, J.-F. Lamarque, and C.-C. Chen, 2015: Aviation 2006 NOx-Induced effects on atmospheric ozone and HOx in Community Earth System Model (CESM). Atmos. Chem. Phys., in press.

Khodayari, A., D. Phoenix, and D. J. Wuebbles, 2015: Sensitivity of NOx emissions from lightning on the production of aviation-induced ozone. Atmos. Environ., submitted

Sotiris Xantheas

E. Miliordos and S. S. Xantheas, �On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer�, Journal of Chemical Physics 142, 094311 (2015)

E. Miliordos and S. S. Xantheas, �Ground and excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters: Insights into the electronic structure of the [Fe(H2O)6]2+ � [Fe(H2O)6]3+ complex�, Journal of Chemical Theory and Computation 11, 1549 (2015)

E. Miliordos and S. S. Xantheas, �An accurate and efficient computational protocol for obtaining the Complete Basis Set (CBS) limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H2O)m, m = 2 - 6, 8, 11, 16 and 17�, Journal of Chemical Physics 142, 234303 (2015)

S. Imoto, S. S. Xantheas and S. Saito, �Ultrafast dynamics of liquid water: Energy relaxation and transfer processes of the OH stretch and the HOH bend�, B. Bagchi Special issue (invited), Journal of Physical Chemistry B 119, 11068 (2015)

J. A. Fournier, C. T. Wolke, and M. A. Johnson, T. T. Odbadrakh and K. D. Jordan, S. M. Kathmann and S. S. Xantheas, �Snapshots of Proton Accommodation at a Microscopic Water Surface: Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2�28 Clusters�, Feature Article (invited), Journal of Physical Chemistry A 119, 9425 (2015). Journal cover

K. R. Brorsen, S. Y. Willow, S. S. Xantheas, and M. S. Gordon, �The melting temperature of liquid water with the effective fragment potential�, Journal of Physical Chemistry Letters 6, 3555 (2015)

E. Miliordos and S. S. Xantheas, �Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters�, Thom H. Dunning Jr. Special Issue (invited), Theoretical Chemistry Accounts 133, 1450 (2014)

E. Miliordos and S. S. Xantheas, �Elucidating the mechanism behind the stabilization of multi-charged metal cations in water: A case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+�.

9. E. Miliordos, E. Apr� and S. S. Xantheas, �A benchmark theoretical study of the π-π interaction energy in the benzene dimer�, Kenneth D. Jordan special issue (invited), Journal of Physical Chemistry A 118, 7568 (2014)

10. N. Sahu, S. R. Gadre, P. Bandyopadhyay, E. Miliordos and S. S. Xantheas, �Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo Temperature Basin Paving and Molecular Tailoring Approaches benchmarked by full MP2 calculations�, Journal of Chemical Physics 141, 164304 (2014)

C. C. Pradzynski, C. W. Dierking, F. Zurheide, R. M. Forck, U. Buck, T. Zeuch and S. S. Xantheas, �Infrared detection of (H2O)20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster� Communication to the Editor, Physical Chemistry Chemical Physics 16, 26691 (2014)

Boris Yakobson

V. I. Artyukhov, Y. Hao, R. S. Ruoff, B. I. Yakobson Breaking of Symmetry in Graphene Growth on Metal Substrates. Phys. Rev. Lett. 114, 115502

Z. Zhang, Y. Yang, F. Xu, L. Wang, B. I. Yakobson Unraveling the Sinuous Grain Boundaries in Graphene. Adv. Funct. Mater. 25, 367

Z. Zhang, Y. Yang, G. Gao, B. I. Yakobson Two-Dimensional Boron Monolayers Mediated by Metal Substrates Angew. Chem. Int. Ed. DOI: 10.1002/ange.201505425

L. Wang, A. Kutana, X. Zou, B. I. Yakobson Electro-mechanical anisotropy of phosphorene Nanoscale 7, 9746

M. Zhang, G. Gao, A. Kutana, Y. Wang, X. Zou, J. S. Tse, B. I. Yakobson, H. Li, H. Liu, Y. Ma Two-dimensional boron-nitrogen-carbon monolayers with tunable direct band gaps Nanoscale 7, 12023

Y. Gong, H. Fei, X. Zou, W. Zhou, S. Yang, G. Ye, Z. Liu, Z. Peng, J. Lou, R. Vajtai, B. I. Yakobson, J. M. Tour, P. M. Ajayan Boron- and Nitrogen-Substituted Graphene Nanoribbons as Efficient Catalysts for Oxygen Reduction Reaction Chem. Mater. 27, 1181

Yanfa Yan

B. Saparov, F. Hong, J.-P. Sun, H.-S. Duan, W. Meng, S. Cameron, I. G. Hill. Y. Yan, D. B. Mitzi, Thin-film preparation and characterization of Cs3Sb2I9: A lead-free layered perovskite semiconductor, Chem. Mater., in press (2015).

W.-J. Yin, H Chen, T Shi, SH Wei, Y Yan, Origin of High Electronic Quality in Structurally Disordered CH3NH3PbI3 and the Passivation Effect of Cl and O at Grain Boundaries, Advanced Electronic Materials, in press (2015)

T. Shi, W.-J. Yin, F Hong, K Zhu, Y Yan, Unipolar self-doping behavior in perovskite CH3NH3PbBr3, Applied Physics Letters 106 (10), 103902 (2015)

W. J. Yin, T Shi, Y Yan, Superior Photovoltaic Properties of Lead Halide Perovskites: Insights from First-Principles Theory, The Journal of Physical Chemistry C 119 (10), 5253-5264 (2015)

Y. Wu, G Chen, Y Zhu, WJ Yin, Y Yan, M Al-Jassim, S. J. Pennycook,LDA+U/GGA+U calculations of structural and electronic properties of CdTe: Dependence on the effective U parameter, Computational Materials Science 98, 18-23 (2015)

W.-J. Yin, J.-H. Yang, J. Kang, Y. Yan, S.-H. Wei, Halide perovskite materials for solar cells: a theoretical review, Journal of Materials Chemistry A 3 (17), 8926-8942 (2015)

J. H. Kim, W.-J. Yin, J Kang, Y Yan, S. H. Wei, M. M. Al-Jassim, Creating intermediate bands in ZnTe via co-alloying approach, Applied Physics Express 7 (12), 121201 (2014)

T. Shi, W.-J. Yin, Y Yan, Predictions for p-Type CH3NH3PbI3 perovskites, The Journal of Physical Chemistry C 118 (44), 25350-25354

Chao Yang

Fang Liu, Lin Lin , Derek Vigil-Fowlerd , Johannes Lischnerd, Alexander F. Kemper, , Sahar Sharifzadehe, Felipe H. da Jornadad, Jack Deslippef, Chao Yangc, Jeffrey B. Neaton, Steven G. Louied,, « fewer authors "Numerical integration for ab initio many-electron self energy calculations within the GW approximation", Journal of Computational Physics, April 1, 2015,

E. Vecharynski, C. Yang, J. E. Pask, "A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix", Journal of Computational Physics, Vol. 290, pp. 73–89, 2015.

Wei Hu, Lin Lin and Chao Yang, "Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory", Phys. Chem. Chem. Phys., 2015, Advance Article, February 11, 2015, doi: 10.1039/C5CP00333D.

Wei Hu, Lin Lin, Chao Yang and Jinlong Yang, "Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes", J. Chem. Phys. 141, 214704 (2014), December 2, 2014, 141:214704, doi: 10.1063/1.4902806

M. Ulbrich, Z. Wen, C. Yang, D. Klockner, Z. Lu, "A proximal gradient method for ensemble density functional theory", accepted SIAM J. Sci. Comp., June 20, 2015

Z. Wen, C. Yang, X. Liu and Y. Zhang, "A Penalty-based Trace Minimization Method for Large-scale Eigenspace Computation", accepted J. Sci. Comp., June 15, 2015,

J. Kaye, L. Lin and C. Yang, "A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory", to appear in Comm. Math. Sci., January 5, 2014.

David Yarkony

Malbon, C. L.; Yarkony, D. R.; On the nonadiabatic photodissociation of the hydroxymethyl radical from the 22A state. Surface hopping simulations based on a full nine dimensional representation of the 1,2,3 2A potential energy surfaces coupled by conical intersections. J. Phys. Chem. A 2015, 119, 7498-7509.

Malbon, C. L.; Yarkony, D. R.; Zhu, X.; On the electronic structure of the ground state of cyclopentoxy. The case for a two coupled state description. J. Mol. Spec. 2015, 311, 36-41.

Katherine Yelick

Hongzhang Shan, Samuel Williams, Yili Zheng, Amir Kamil, Katherine Yelick, "Implementing High- Performance Geometric Multigrid Solver With Naturally Grained Messages", 9th International Conference on Partitioned Global Address Space Programming Models (PGAS), September 2015,

K. Murthy and J. Mellor-Crummey. Communication avoiding algorithms: Analysis and code generation for parallel systems. Submitted to International Conference on Parallel Architectures and Compilation Techniques, 2015.

K. Murthy S. R. Paul, K. S. Meel, and J. Mellor-Crummey. Distributed Phasers. Submitted to International Conference on Parallel Architectures and Compilation Techniques, 2015.

Evangelos Georganas, Aydın Buluç, Jarrod Chapman, Steven Hofmeyr, Chaitanya Aluru, Rob Egan, Leonid Oliker, Daniel Rokhsar, Katherine Yelick, “HiPMer: An extreme-scale de novo genome assembler,” International Conference for High Performance Computing, Networking, Storage and Analysis (“Supercomputing”, SC’15), Austin, Texas, November 2015. (To appear.)

Mina Yoon

Bing Huang, Mina Yoon, Bobby G Sumpter, Su-Huai Wei, and Feng Liu, Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in 2D Transition-metal Dichalcogenides, Phys. Rev. Lett. 115, 126806 (2015).

S. R. Wagner, B. Huang, C. Park, J. Feng, M. Yoon, P. Zhang, Growth of metal phthalocyanine on deactivated semiconducting surfaces steered by elective orbital coupling, Phys. Rev. Lett. 115, 096101 (2015).

C. Park, J. Ryou, S. Hong, B. Sumpter, G. Kim, M. Yoon, Electronic properties of bilayer graphenes strongly coupled to interlayer stacking and an external electric field, Phys. Rev. Lett. 115, 015502 (2015).

Masoud Mahjouri-Samani, Ming-Wei Lin, Kai Wang, Andrew R. Lupini, Jaekwang Lee, Leonardo Basile, Abdelaziz Boulesbaa, Christopher M. Rouleau, Alexander A. Puretzky, Ilia N. Ivanov, Kai Xiao, Mina Yoon, and David B. Geohegan, Patterned Arrays of Laterial Heterojunctions within Monolayer 2D Semiconductors, Nat. Comm. 6, 7749 (2015).

Yong-Hui Tian, Jingsong Huang, Xiaolan Sheng, Bobby G. Sumpter, Mina Yoon, and Miklos Kertesz, Nitrogen-doping enables covalent-like pi-pi bonding between graphenes, Nano Lett. 15, 5482 (2015).

Xufan Li, Leonardo Basile, Bing Huang, Cheng Ma, Jaekwang Lee, Ivan V. Vlassiouk, Alexander A. Puretzky, Ming-Wei Lin, Mina Yoon, Miaofang Chi, Juan C. Idrobo, Christopher M. Rouleau, Bobby G. Sumpter, David B. Geohegan, Kai Xiao, Van der Waals Epitaxy Growth of Large-Area, Two- Dimensional GaSe on Graphene, ACS Nano 9, 8078 (2015).

B. Huang, H. Zhuang, M. Yoon, B. G. Sumpter, and S.-H. Wei, Highly stable two-dimensional silicon phosphides: Different stoichiometries and exotic electronic properties, Phys. Rev. B 91, 121401 (R) (2015).

X. Li, L. A. B. Carrasco, M. Yoon, C. Ma, A. A. Puretzky, J. Lee, J. C. Idrobo, M. Chi, C. M. Rouleau, D. B. Geohegan, K. Xiao, Revealing the preferred interlayer orientations of two-dimensional bilayer gallium selenide crystals, Ang. Chem. 54, 1 (2015).

J. Park, J. Lee, L. Liu, C. Durand, B. Sumpter, A.P. Baddorf, M. Yoon, G. Gu, A.P. Li, Spatially Resolved One-Dimensional Boundary States in Graphene-Hexagonal Boron Nitride Planar Heterostructures, Nat. Comm. 5, 5403 (2014).

P. Ganesh, J. Kim, C. Park, M. Yoon, F.A. Reboredo, and P.R.C. Kent, Binding and Diffusion of Lithium in Graphite: Quantum Monte-Carlo Benchmarks and Validation of van der Waals Density Functional Methods, J. Chem. Theory Comput. 10 (12), 5318 (2014).

Mengkun Tian, Masoud Mahjouri-Samani, Gyula Eres, Ritesh Sachan, Mina Yoon, Matthew F. Chisholm, Kai Wang, Alexander A. Puretzky, Christopher M. Rouleau, David B. Geohegan & Gerd Duscher, Formation of core shell Ti2O3/TiO2 nanoparticles by crystallization of amorphous TiO2 in Ar atmosphere, ACS Nano (2015, accepted).

Boulesbaa, B. Huang, K. Wang, M.-W. Lin, M. Mahjouri-Samani, C. Rouleau, K. Xiao, M. Yoon, B. Sumpter, A. Puretzky, and D. Geohegan, Activating trion generation in tungsten disulfide monolayers, Phys. Rev. B (2015, accepted).

Tricia Meyer, Lu Jiang, Jaekwang Lee, Mina Yoon, John W. Freeland, Jae Hyuck Jang, Dilpuneet S. Aidhy, Albina Borisevich, Matthew Chisholm, Takeshi Egami, Ho Nyung Lee, Selective control of oxygen sublattice stability by epitaxial strain in Ruddlesden-Popper films, Nat. Comm. (2015, submitted).

Strain-engineered optoelectronic properties of two-dimensional transition metal dichalcogenides lateral heterostructures, Jaekwang Lee, Jingsong Huang, Bobby Sumpter, Mina Yoon, Nano Lett. (2015, submitted).

Hua-Gen Yu

H.-G. Yu, S. Ndengue, J. Li, R. Dawes, and H. Guo, "Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations," J. Chem. Phys., 143, 084311 (2015).

H.-G. Yu, "Accurate quantum dynamics calculations of vibrational spectrum of dideuteromethane CH2D2,", J. Chem. Phys., 142, 194307 (2015).

H.-G. Yu, "Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules," J. Chem. Phys., 142, 044106 (2015).

H.-G. Yu, "A complex guided spectral transform Lanczos method for studying quantum resonance states," J. Chem. Phys., 141, 244114 (2015).

H.-G. Yu, "Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics," Phys. Chem. Chem. Phys., 17, 14071 (2015).

Guoping Zhang

G. P. Zhang, M. S. Si, Y. H. Bai, and Thomas F. George, Magnetic spin moment reduction in photoexcited ferromagnets through exchange interaction quenching: Beyond the rigid band approximation, Journal of Physics: Condensed Matter 27, 206003 (2015).

G. P. Zhang, H. P. Zhu, Y. H. Bai, J. Bonacum, X. S. Wu, and Thomas F. George, {\it Imaging superatomic molecular orbitals in a C_{60} molecule through four 800-nm photons}, International Journal of Modern Physics B 29, 1550115 (2015). 3. G. P. Zhang, M. S. Si and T. F. George, Laser-induced ultrafast demagnetization time and spin moment in ferromagnets: First-principles calculation}, J. Appl. Phys. 117, 17D706 (2015). 4. M. S. Si, J. Y. Li, D. S. Xue, and G. P. Zhang, {\it Probing ultrafast spin moment change of bcc iron in crystal-momentum space: A proposal}, Ultrafast Magnetism I, edited by J.-Y. Bigot {\it et al.}, Springer Proceedings in Physics Vol. {\bf 159}, 47 (2015).

Shengbai Zhang

L. Fang, R. G. Iyer, G. J. Tan, D. J. West, S. B. Zhang, M. G. Kanatzidis, The New Phase [Tl4Sb6Se10][Sn5Sb2Se14]: A Naturally Formed Semiconducting Heterostructure with Two-Dimensional Conductance, J. Am. Chem. Soc. 136 (2014)

Y. Y. Sun, T. A. Abtew, P. Zhang, and S. B. Zhang, Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO, Phys. Rev. B 90, 165301 (2014).

M. L. Agiorgousis, Y. Y. Sun, H. Zeng, and S. B. Zhang, Strong covalency-induced recombination centers in perovskite solar cell material CH3NH3PbI3, J. Am. Chem. Soc. 136, 14570 (2014).

J. Bang, Y. Y. Sun, D. West, B. K. Meyer and S. B. Zhang, Molecular doping of ZnO by ammonia: a possible shallow acceptor, J. Mater. Chem. C 3, 339 (2015).

Y. Y. Sun, M. L. Agiorgousis, P. Zhang, and S. B. Zhang, Chalcogenides perovskites for photovoltaics, Nano Lett. 15, 581 (2015).

M. Lucking, Y. Y. Sun, D. West, and S. B. Zhang, A nucleus-coupled electron transfer mechanism for TiO2-catalyzed water splitting, Phys. Chem. Chem. Phys. 17, 16779 (2015).

M. C. Lucking, J. Bang, H. Terrones, Y. Y. Sun, and S. B. Zhang, Multivalency-induced band gap opening at MoS2 edges, Chem. Mater. 27, 3326 (2015).

L. Seixas, D. West, A. Fazzio, and S. B. Zhang, Vertical twinning of the Dirac cone at the interface between topological insulators and semiconductors, Nature Comm. 6, 7630 (2015).

D. Wang, D. Han, X.-B. Li, S.-Y. Xie, N.-K. Chen, W. Q. Tian, D. West, H.-B. Sun, and S. B. Zhang, Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials, Phys. Rev. Lett. 114, 196801 (2015).

Y. Jiang, X. Zhang, Y. Wang, N. Wang, D. West, S. Zhang, and Z. Zhang, Vertical/Planar Growth and Surface Orientation of Bi2Te3 and Bi2Se3 Topological Insulator Nanoplates, Nano Lett. 15, 3147 (2015).

Yang Zhang

Wang, L.T., Y. Zhang, K. Wang, B. Zheng, and Q. Zhang, 2014, Application of Weather Research Forecasting Model with Chemistry (WRF/Chem) over northern China: sensitivity study, comparative evaluation and policy implications, Atmospheric Environment, doi:10.1016/j.atmosenv.2014.12.052.

Zhang, Y., X. Zhang, K. Wang, J. He, L. R. Leung, J.-W. Fan, and A. Nenes, 2015, Incorporating An Advanced Aerosol Activation Parameterization into WRF-CAM5: Model Evaluation and Parameterization Intercomparison, Journal of Geophysical Research, DOI: 10.1002/2014JD023051.

Zhang, Y., Y. Chen, J. Fan, and L.R. Leung, 2015, Application of WRF-CAM5 over East Asia for Examination of Ice Nucleation Schemes: Part II. Sensitivity to Ice Nucleation Parameterizations and Dust Emissions, Climate, 2015, 3, 753-774; doi:10.3390/cli3030753.

Chen, Y., Y. Zhang, J. Fan, L.R. Leung, Q. Zhang, and K.-B. He, 2015, Application of WRF-CAM5 over East Asia for Examination of Ice Nucleation Schemes: Part I. Comprehensive Model Evaluation and Trend Analysis for 2006 and 2011, Climate, 3(3), 627-667; doi:10.3390/cli3030627.

Zhenyu Zhang

J. H. Choi, P. Cui, H. P. Lan, and Z. Y. Zhang, �Linear scaling of the exciton binding energy versus the band gap of two-dimensional materials�, Phys. Rev. Lett. 115, 066403 (2015).

P. Wu, Y. Zhang, P. Cui, Z. Y. Li, J. L. Yang, and Z. Y. Zhang, "Carbon dimers as the dominant feeding species in epitaxial growth and morphological phase transition of graphene on different Cu substrates", Phys. Rev. Lett. 114, 216102 (2015).

J. H. Choi, W. G. Zhu, K. M. Ho, D. L. Wang, and Z. Y. Zhang, "Energetics and atomic structures of Cu2Te overlayers on CdTe(111)", J. Phys. Chem. C 119, 4843 (2015).

W. Chen, P. Cui, W. G. Zhu, E. Kaxiras, Y. F. Gao, and Z. Y. Zhang, "Atomistic mechanisms for bilayer growth of graphene on metal substrates", Phys. Rev. B 91, 045408 (2015).

L. Liu, D. A. Siegel, W. Chen, P. Z. Liu, J. J. Guo, G. Duscher, C. Zhao, H. Wang, W. L. Wang, X. D. Bai, K. F. McCarty, Z. Y. Zhang, and G. Gu, "Unusual role of epilayer-substrate interactions in determining orientational relations in van der Waals epitaxy", Proc. Natl. Acad. Sci. U.S.A. 111, 16670 (2014).

Linjin Zheng

Covele, B.; Valanju, P.; Kotschenreuter, M.; Mahajan, S.M., An exploration of advanced X- divertor scenarios on ITER, NUCL. FUSION 54 (2014) 072006

A. V. Arefiev, E. J. Du Toit, A. Kohn, E. Holzhauer, V. F. Shevchenko and R. G. L. Vann, Kinetic simulations of X-B and O-X-B mode conversion, arXiv:1505.01499

Hatch, D.R.; Jenko, F.; Bratanov, V.; et al., Phase space scales of free energy dissipation in gradient-driven gyrokinetic turbulence, JOURNAL OF PLASMA PHYSIS, 80 Pages 531-551 Part: 4 AUG 2014

Li, M.; Breizman, B.N.; Zheng, L.J.;, L. Lin, W. X. Ding, and D. L. Brower, Alfven modes in Madison symmetric torus, PHYSICS OF PLASMAS, 21, 082505 (2014)

Meyerson, D.; Michoski, C.; Waelbroeck, F.; Horton, W., et al. Effect of chaos on plasma filament dynamics and turbulence in the scrape-off layer, PHYSICS OF PLASMAS 21 Issue: 7 Article Number: 072310 JUL 2014

Michoski, C.; Meyerson, D.; Isaac, T.; Waelbroeck, F.; et al., Discontinuous Galerkin methods for plasma physics in the scrape-off layer of tokamaks, JOURNAL OF COMPUTATIONAL PHYSICS 274 Pages: 898-919 OCT 1 2014

Terry, P.W.; Makwana, K.D; Pueschel, M.J.; Hatch, D.R.; Mode-space energy distribution in instability-driven turbulence, PHYSICS OF PLASMAS, 21, 122303.

Zheng, L. J. and Furukawa, M., Peeling-off of the external kink modes at tokamak plasma edge, PHYSICS OF PLASMAS, 21, 082515 Aug 2014

Zheng, L. J.; Kotschenreuther, M. and Valanju, P., Diamagnetic drift effects on the low-n magnetohydrodynamic modes at the high mode pedestal with plasma rotation, PHYSICS OF PLASMAS, 21, 062502 Jun 2014.

Citrin, J., Garcia, J.; Goerler, t.; Jenko, F.; Hatch, D., Electromagnetic stabilization of tokamak microturbulende in a high-beta regime, PLASMA PHYSICS AND CONTROLLED FUSION VOLUME: 57 ISSUE: 1 ARTICLE NUMBER: 014032, Published JAN 2015.

Comisso, L.; Grasso, D.; Waelbroeck, F.L., Extended theory of the Taylor problem in the plasmoid-unstable regime, PHYSICS OF PLASMAS, 22, Article number 042109 Published APR 2015.

Comisso, L. Grasso, D. and Waelbroeck, F. L., Phase Diagrams of Forced Magnetic Reconnection in Taylor's Model, Jour. of Plasma Phys., to be published (2015).

Fitzpatrick, R., Phase locking of multi-helicity neoclassical tearing modes in tokamak plasmas, PHYSICS OF PLASMAS, 22, Article number 042514, Published APR 2015

Futatani, S.; Horton, W.; Kahlon, L.Z.; et al. Rossby-Khantadze electromagnetic planetary waves driven by sheared zonal winds in the E-layer ionosphere, PHYSICS OF PLASMAS, 22, 012906 Published JAN 2015.

D. R. Hatch, D. Told, F. Jenko, et al.l, Gyrokinetic study of ASDEX Upgrade inter-ELM pedestal profile evolution, Nucl. Fusion, vol. 55, no. 6, p. 063028, Jun. 2015.

Hassan, E.; Horton, W.; Smolyakov, A.I.; Hatch, D.R.; et al., Multiscale equatorial electrojet turbulence: Baseline 2-D model, JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS, 120, 1460-1477 FEB 2015

Huijsmans, G.T.A.; Chang, C.S.; Ferraro, N.; Sugiyama, L.; Waelbroeck, F.; et al., Modelling of edge localised modes and edge localised mode control, PHYSICS OF PLASMAS, Volume 22, 021805, FEB 2015

LaBombard, B.; Marmar, E; Irby, J.; Kotschenreuther, M.; Mahajan, S.; Rowan, W.; Valanju, P. ADX: a high field, high power density, advanced divertor and RF tokamak, NUCLEAR FUSION, 55, Article number: 053020, MAY 2015

Mahajan, S.; Asenjo, F.; A.; Hazeltine, R., Comparison of the electron-spin force and reaction force, MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Volume 446, Pages 4112- 4115 PUBLISHED: FEB 2015

Mendonca, J.T.; Horton, W.; Galvao, R.M.O.; et al. JOURNAL OF PLASMA PHYSICS, 81, 905810206 Part 2 APR 2015

Sarff, J.S.; Almagri, A.F.; Borchardt, M.; Breizman, B.N.; Li, M.; Zheng, L.J., et al., Overview of results from the MST reversed field pinch experiment, NUCL. FUSION 55 (2015) 104006

Mingxia Zhou

Zhou, M., Liu, B., “DFT Investigation on the Competition of the Water-Gas Shift Reaction Versus Methanation on Clean and Potassium-modified Nickel (111) Surfaces”, CHEMCATCHEM (accepted)

Liu, B., Zhou, M., Chan, M., Greely, J., “Understanding Polyol Decomposition on Bimetallic Pt-Mo Catalysts – A DFT Study of Glycerol”, ACS Catal. 2015, 5, 4942-4950.

Ping Zhu

W.-L. Huang and P. Zhu, Mode locking and island suppression by resonant magnetic perturbations in Rutherford regime, Phys. Plasmas 22, 032502 (2015).

P. Zhu, C.R. Sovinec, and C.C. Hegna, The formation of blobs from a pure interchange process, Phys. Plasmas 22, 022311 (2015).

Michael Zingale

Comparisons of Two- and Three-Dimensional Convection in Type I X-Ray Bursts Zingale, M., Malone, C. M., Nonaka, A., Almgren, A. S., & Bell, J. B. 2015, ApJ, 807, p. 60

Rajendra Zope

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions, Rajendra R. Zope, S. Bhusal, L. Basurto, Tunna Baruah, and Koblar Jackson, Journal of Chemical Physics 143, 084306 (2015).

Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene, Jes B. Sherman, Kai Moncino, Tunna Baruah, Guan Wu, Sean R. Parkin, Balaji Purushothaman, Rajendra Zope, John Anthony, and Michael L. Chabinyc, Journal of Physical Chemistry C, 119, 20823, 2015.

The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C80 (Ih) fullerenes–Zn-tetraphenyl porphyrin dyads, Luis Basurto, Fatemeh Amerikheirabadi, Rajendra Zope and Tunna Baruah, Physical Chemistry Chemical Physics 17, 5832 (2015).

Al12Cu Superatom as Stable Building Block of Ionic Salts, J. U. Reveles, T. Baruah, and Rajendra Zope, Journal of Physical Chmistry C 119, 5129 (2015).

FeO2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst, A.Y. Zamora, J.U. Reveles, R. Mejia-Olvera, T. Baruah, and R.R. Zope , Chemical Physics Letters 612, 117 (2014).

Alex Zunger

G. Trimarchi, X. Zhang, A. J. Freeman, A. Zunger, "Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators," Phys. Rev. B. 90, 161111 (2014).

G. Trimarchi, M. Vermeer, X. Zhang, K. R. Poeppelmeier, and A. Zunger, "Emergence of a few distinct structures from a single formal structure type during high-throughput screening for stable compounds: The case of RbCuS and RbCuSe" Accepted by Phys. Rev. B.

F. Yan, X. Zhang, Y. G. Yu, L. Yu, A. Nagaraja, T. O. Mason, and A. Zunger, "Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements", Nature Communications 6, 7308 (2015).

R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T. O. L. Sunde, D. Chon, K. R. Poeppelmeier, A. Zunger, "Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds", Nature Chemistry 7, 308–316 (2015).

Michael J. Vermeer, Xiuwen Zhang, Giancarlo Trimarchi, Peter J. Chupas, Kenneth R. Poeppelmeier and Alex Zunger "Prediction and Synthesis of Strain-Tolerant RbCuTe Crystals based on Rotation of 1D Nano ribbons within a 3D inorganic network," J. Am. Chem. Soc. 137, 11383–11390 (2015).

J. Deng, A. Zunger, J. Z. Liu,"Cation ordering induced polarization enhancement for PbTiO3-SrTiO3 ferroelectric-dielectric superlattices," Phy. Rev. B. Rapid Communication 91, 081302 (2015).

Jun-Wei Luo, Gabriel Bester, and Alex Zunger " Supercoupling between heavy-hole and light-hole states in self-assembled quantum dots", Accepted by Phys. Rev. B.

S. A. Tarasenko, M. V. Durnev, M. O. Nestoklon, E. L. Ivchenko, J.W. Luo, A. Zunger,"Split Dirac cones in HgTe/CdTe quantum wells due to symmetry-enforced level anticrossing at interfaces," Phys. Rev. B. Rapid Communication 91, 081302 (2015)

L. Zhang and A. Zunger, "Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes," Nano Letters 15, 949-957(2015).