2014 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2015 ERCAP Request Forms Principal Investigators reported 1,808 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Agarwal, Deborah

Valerie Hendrix, Lavanya Ramakrishnan, Youngryel Ryu, Catharine van Ingen, Keith R. Jackson, and Deborah Agarwal. Camp: Community access modis pipeline. October 2013. (doi:10.1016/j.future.2013.09.023)

Aldering, Greg

Scalzo, R., Aldering, G., Antilogus, P., Aragon, C., Bailey, S., Baltay, C., Bongard, S., Buton, C., Cellier-Holzem, F., Childress, M., Chotard, N., Copin, Y., Fakhouri, H.~K., Gangler, E., Guy, J., Kim, A.~G., Kowalski, M., Kromer, M., Nordin, J., Nugent, P., Paech, K., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Rigault, M., Runge, K., Saunders, C., Sim, S.~A., Smadja, G., Tao, C., Taubenberger, S., Thomas, R.~C., Weaver, B.~A., and Nearby Supernova Factory, Type Ia supernova bolometric light curves and ejected mass estimates from the Nearby Supernova Factory, Monthly Notices of the Royal Astronomical Society, 440, 1518

Kim, A.~G., 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., Fleury, M., Gangler, E., Greskovic, P., Guy, J., Kowalski, M., Lombardo, S., Nordin, J., Nugent, P., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Rigault, M., Runge, K., Saunders, C., Scalzo, R., Smadja, G., Tao, C., Thomas, R.~C., and Weaver, B.~A., Type Ia Supernova Hubble Residuals and Host-galaxy Properties, The Astrophysical Journal, 784,

Feindt, U., Kerschhaggl, M., Kowalski, M., 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., Gangler, E., Guy, J., Kim, A., Nugent, P., Nordin, J., Paech, K., Pain, R., Pecontal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Rigault, M., Runge, K., Saunders, C., Scalzo, R., Smadja, G., Tao, C., Thomas, R.~C., Weaver, B.~A., and Wu, C., Measuring cosmic bulk flows with Type Ia supernovae from the Nearby Supernova Factory, Astronomy and Astrophysics, 560, A90

Rigault, M., Copin, Y., Aldering, G., Antilogus, P., Aragon, C., Bailey, S., Baltay, C., Bongard, S., Buton, C., Canto, A., Cellier-Holzem, F., Childress, M., Chotard, N., Fakhouri, H.~K., Feindt, , U., Fleury, M., Gangler, E., Greskovic, P., Guy, J., Kim, A.~G., Kowalski, M., Lombardo, S., Nordin, J., Nugent, P., Pain, R., P{\'e}contal, E., Pereira, R., Perlmutter, S., Rabinowitz, D., Runge, K., Saunders, C., Scalzo, R., Smadja, G., Tao, C., Thomas, R.~C., and Weaver, B.~A., Evidence of environmental dependencies of Type Ia supernovae from the Nearby Supernova Factory indicated by local H-alpha, Astronomy and Astrophysics, 560, A66

Alhassid, Yoram

C.N. Gilbreth and Y. Alhassid, Pair condensation in a finite trapped Fermi gas, Phys. Rev. A 88, 063643 (2013).

Y. Alhassid, C. Ozen and H. Nakada, Level densities of heavy nuclei by the shell Model Monte Carlo method, Nuclear Data Sheets 118, 233 (2014).

C.N. Gilbreth and Y. Alhassid, Stabilizing the canonical-ensemble calculations in the auxiliary-field Monte Carlo method, arXiv:1402.3585, Computer Physics Communications, in press (2014).

Andricioaei, Ioan

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)

2. A. D. Hirsch, M. Taranova, T. Lionberger, T. Lillian, I. Andricioaei and N. C. Perkins, Structural ensemble and dynamics of toroidal-like DNA shapes in bacteriophage exit cavity, Biophys. J. 104, 2058-2067 (2013).

Apra, Edoardo

Xantheas, Sotiris

E. Miliordos, E. Apra, S.S. Xantheas, "Benchmark Theoretical Study of the pi-pi Binding Energy in the Benzene Dimer" The journal of physical chemistry A Volume: 118 Issue: 35 Pages: 7568-78 (2014).

E.J. Bylaska, J.Q. Weare and J.H. Weare, "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations" The Journal of Chemical Physics, 139, 074114 (2013).

Felmy, Andrew

S. Kerisit, E. J. Bylaska, A. R. Felmy, "Water and carbon dioxide adsorption at olivine surfaces" Chemical Geology, Volume 359, Pages 81-89 (2013).

Computational tools for predictive modeling of properties in complex actinide systems J. Autschbach, N. Govind, R. Atta-Fynn, E. Bylaska, J. H. Weare, W. A. de Jong In Computational Methods in Lanthanide and Actinide Chemistry, Editor: Michael Dolg, ISBN: 978-1-118-68831-1, January 2015.

S. Tussupbayev, N. Govind, K. Lopata, C. Cramer, "Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states" Journal of Chemical Theory and Computation, accepted for publication.

Arons, Jonathan

Caprioli, D., & Spitkovsky, A. 2014, Simulations of Ion Acceleration at Non-relativistic Shocks. III. Particle Diffusion, arXiv:1407.2261, accepted in ApJ

Philippov, A. A., & Spitkovsky, A. 2014, Ab Initio Pulsar Magnetosphere: Three-dimensional Particle- in-cell Simulations of Axisymmetric Pulsars, ApJ Lett., 785, L33

Sironi, L., & Spitkovsky, A. 2014, Relativistic Reconnection: An Efficient Source of Non-thermal Particles, ApJ Lett., 783, L21

Caprioli, D., & Spitkovsky, A. 2014, Simulations of Ion Acceleration at Non-relativistic Shocks. I. Acceleration Efficiency, ApJ, 783, 91

Caprioli, D., & Spitkovsky, A. 2014, Simulations of Ion Acceleration at Non-relativistic Shocks. II. Magnetic Field Amplification, arXiv:1401.7679, Accepted to ApJ

Uzdensky, D. A., & Spitkovsky, A. 2014, Physical Conditions in the Reconnection Layer in Pulsar Magnetospheres, ApJ, 780, 3

Caprioli, D., 2014, Hybrid Simulations of Particle Acceleration at Shocks, to appear in Nuclear Physics B Proceedings Supplement, proc. of the conference "Cosmic ray origin - beyond the standard models", 16-22 March 2014, San Vito di Cadore, Italy

Asthagiri, Dilip

[Tomar 2013] D. S. Tomar, D. Asthagiri, and V. Weber, "Solvation free energy of the peptide group: its model dependence and implications for the additive transfer-free energy model of protein stability" Biophysical Journal, volume 105, 1482-1490, 2013.

[Tomar 2014] D. S. Tomar, V. Weber, B. M. Pettitt, and D. Asthagiri, "Conditional solvation thermodynamics of isoleucine in model peptides and the limitations of the group-transfer model" Journal of Physical Chemistry B, v118, 4080-4087, 2014

Babikov, Dmitri

1. A. Teplukhin and D. Babikov, "Visualization of Potential Energy Function using Isoenergy Approach and 3D Prototyping", J. Chem. Edu., submitted, 2014.

2. D. Shyshlov, E. Berrios, M. Gruebele and D. Babikov, "On Readout of Vibrational Qubits using Quantum Beats", J. Chem. Phys., submitted, 2014.

3. A. Teplukhin and D. Babikov, "Interactive tool for visualization of adiabatic adjustment in APH coordinates for computational studies of vibrational motion and chemical reactions", Chem. Phys. Let., accepted (5 pages), 2014.

4. A. Semenov, M.-L. Dubernet and D. Babikov, "Mixed Quantum/Classical Theory for Inelastic Scattering of Asymmetric-Top-Rotor + Atom in the Body-Fixed Reference Frame and Application to the H2O + He System", J. Chem. Phys. 141, 114304 (9 pages), 2014.

5. M. Ivanov, M.-L. Dubernet and D. Babikov, "Rotational Quenching of H2O by He: Mixed Quantum/Classical Theory and Comparison with Quantum Results", J. Chem. Phys. 140, 134301 (7 pages), 2014.

6. A. Semenov and D. Babikov, "Mixed quantum/classical calculations of total and differential elastic and rotationally inelastic scattering cross sections for light and heavy reduced masses in a broad range of collision energies", J. Chem. Phys. 140, 044306 (13 pages), 2014.

J. C. Burgos and P. B. Balbuena, Engineering Preferential Adsorption of Single-Walled Carbon Nanotubes on Functionalized ST-cut Surfaces of Quartz, ACS Appl. Mater. Inter., 6 (15) 12665-12673, (2014).

J. C. Burgos, E. Jones, and P. B. Balbuena, Dynamics of Topological Defects in Single-Walled Carbon Nanotubes during Catalytic Growth, J. Phys. Chem. C, 118, 4808-4817, (2014).

D. A. Gomez-Gualdron, J. M. Beetge, J. C. Burgos, and P. B. Balbuena, Effects of precursor type on the CVD growth of single-walled carbon nanotubes, J. Phys. Chem. C, 117, 10397-10409, (2013).

D. A. Gomez-Gualdron, J. M. Beetge, and P. B. Balbuena, Characterization of metal nanocatalyst state and morphology during simulated single-walled carbon nanotube growth, J. Phys. Chem. C, 117, 12061-12070, (2013).

Juan C. Burgos and Perla B. Balbuena, Preferential Adsorption of Zigzag Single-Walled Carbon Nanotubes on the ST-cut of Quartz, J. Phys. Chem. C, 117, 4639-4646, (2013).

Jose L. Gomez-Ballesteros, Alejandro Callejas-Tovar, Luiz A. F. Coelho, and Perla B. Balbuena, Molecular dynamics studies of graphene exfoliation using supercritical CO2, in J. M. Seminario (Editor) Design and applications of nanomaterials for devices and sensors, Chapter 6, pp. 171-183, 2014.

R. Gonzalez-Huerta, G. Ramos-Sanchez, and P. B. Balbuena, Oxygen Evolution in Co-doped RuO2 and IrO2: Experimental and DFT Insights to Diminish PEM Electrolysis Overpotential, J. Power Sources, 268, 69-76, (2014).

Guadalupe Ramos-Sanchez and Perla B. Balbuena, CO adsorption over Pt clusters supported on graphite, J. Electroanal. Chem., 716, 23-30 (2014).

Y. Ma, P. B. Balbuena, S.C. Ball, R. OMalley, B. R. C. Theobald, E. L. Izzo, V. S. Murthi, and L. V. Protsailo, Evolution of Structure and Activity of Alloy Electrocatalysts During Electrochemical Cycles- Combined Activity, Stability and Modelling Analysis of PtIrCo(7:1:7) and Comparison with PtCo(1:1), J Phys. Chem. C, 117, 23224-23234, (2013).

J. Ma, A. Habrioux, C. Morais, A. Lewera, W. Vogel, Y. Verde-Gomez, G. Ramos-Sanchez, P. B. Balbuena, and N. Alonso-Vante, Spectroelectrochemical Probing of the Strong Interaction between Platinum Nanoparticles and Graphitic Domains of Carbon, ACS Catalysis, 3, 1940-1950, (2013).

Guadalupe Ramos Sanchez and Perla B. Balbuena, Interactions of Platinum Clusters with a Graphite Substrate, Phys. Chem. Chem. Phys., 15, (28), 11950-11959, (2013).

Banda, Michael

1.Andrews, B., and M. Manga, Thermal and rheological controls on the formation of mafic enclaves or banded pumice, Contributions to Minerology and Petrology 167(961), 1 (2014). (doi:10.1007/s00410-013-0961-7) 8.3.2

2.Bohon, J., R. D'Mello, C. Ralston, S. Gupta, and M.R. Chance, Synchrotron X-ray footprinting on tour, J. Synchrotron Radiat. 21(1), 24-31 (2014). (doi:10.1107/S1600577513024715) 5.3.1, 3.2.1, 8.3.2, 5.0.2

3.Carriero, A., E.A. Zimmermann, A. Paluszny, S.Y. Tang, H. Bale, B. Busse, T. Alliston, G. Kazakia, R.O. Ritchie, and S.J. Shefelbine, How Tough is Brittle Bone? Investigating Osteogenesis Imperfecta in Mouse Bone , Journal of Bone and Mineral Research 29(6), 1392-1401 (2014). (doi:10.1002/jbmr.2172) 7.3.3, 8.3.2

4.Delattre, B., H. Bai, R.O. Ritchie, J. De Coninck, and A.P. Tomsia, Unidirectional Freezing of Ceramic Suspensions: In Situ Xâray Investigation of the Effects of Additives, Applied Materials and Interfaces 6(1), 159-166 (2014). (doi:10.1021/am403793x) 8.3.2

5.Duoss, E.B., T.H. Weisgraber, K. Hearon, C. Zhu, W. Small, T.R. Metz, J.J. Vericella, H.D. Barth, J.D.

Kuntz, R.S. Maxwell, C.M. Spadaccini, and T.S. Wilson, Three-Dimensional Printing of Elastomeric, Cellular Architectures with Negative Stiffness, Advanced Functional Materials 24(31), 4905-4913 (2014). (doi:10.1002/adfm.201400451) 8.3.2

6.Haboub, A., H.A. Bale, J.R. Nasiatka, B.N. Cox, D.B. Marshall, R.O. Ritchie, and A.A. MacDowell, Tensile testing of materials at high temperatures above 1700â°C with in situ synchrotron X-ray micro-tomography , Rev. Sci. Instrum. 85(8), 083702-083702-13 (2014). (doi: 10.1063/1.4892437) 8.3.2

7.Harry, K., Daniel.T Hallinan, D.Y. Parkinson, A.A. MacDowell, and N.P. Balsara, Detection of subsurface structures underneath dendrites formed on cycled lithium metal electrodes, Nature Materials 13(1), 69-73 (2014). (doi:10.1038/nmat3793) 8.3.2

8.Itty, P., M. Serdar, C. Meral, D. Parkinson, A. MacDowell, D. Bjegovic, and P. Monteiro, In situ 3D monitoring of corrosion on carbon steel and ferritic stainless steel embedded in cement paste , Corros. Sci. 83, 409-418 (2014). (doi:10.1016/j.corsci.2014.03.010) 8.3.2

9.Jameson, J., C. Albert, P. Smith, and G. Harris, Reduced diaphyseal strength associated with high intracortical vascular porosity within long bones of children with osteogenesis imperfecta, Bone 66, 121-130 (2014). (doi:10.1016/j.bone.2014.05.022) 8.3.2

10.Johnson, D.M., C. Brodersen, M. Reed, J.C. Domec, and R.B. Jackson, Contrasting hydraulic architecture and function in deep and shallow roots of tree species from a semi-arid habitat, Annals of Botany 113(4), 617-627 (2014). (doi:10.1093/aob/mct294) 8.3.2

11.King, W.E., H.D. Barth, V.M. Castillo, G.F. Gallegos, J.W. Gibbs, D.E. Hahn, C. Kamath, and A.M. Rubenchik, Observation of keyhole-mode laser melting in laser powder-bed fusion additive manufacturing, Journal of Materials Processing Technology 214(12), 2915-2925 (2014). (doi:10.1016/j.jmatprotec.2014.06.005) 8.3.2

12.Mason, H.E., S.D C. Walsh, W.L. DuFrane, and S.A. Carroll, Determination of diffusion profiles in altered wellbore cement using XRCT methods, Environ. Sci. Technol. 48(12), 7094-7100 (2014). (doi:10.1021/es4055737) 8.3.2

13.Molins, S., D. Trebotich, L. Yang, J. Ajo-Franklin, T. Ligocki, C. Sheng, and C.I. Steefel, Pore-Scale

Controls on Calcite Dissolution Rates from Flow-through Labor

Bansil, Arun

1. Y. Zhang, T.-R. Chang, B. Zhou, Y.-T. Cui, H. Yan, Z. Liu, F. Schmitt, J. Lee, R. Moore, Y. Chen, H. Lin, H.-T. Jeng, S.-K. Mo, Z. Hussain, A. Bansil, and Z.-X. Shen, "Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2", Nature Nanotechnology 9, 111-115 (2014).

2. A. Vargas, S. Basak, F. Liu, B. Wang, E. Panaitescu, H. Lin, R. Markiewicz, A. Bansil, and S. Kar, "The changing colors of a quantum-confined topological insulator", ACS Nano 8, 1222-1230 (2014).

3. F.-C. Chuang, L.-Z. Yao, Z.-Q. Huang, Y.-T. Liu, C.-H. Hsu, T. Das, H. Lin, and A. Bansil, "Prediction of large-gap two-dimensional topological insulators consisting of bilayers of group III elements with Bi", Nano Letters 14, 2505-2508 (2014).

4. Y. He, Y. Yin, M. Zech, A. Soumyanarayanan, M.M. Yee, T. Williams, M.C. Boyer, K. Chatterjee, W.D. Wise, I. Zeljkovic, T. Kondo, T. Takeuchi, H. Ikuta, P. Mistark, R.S. Markiewicz, A. Bansil, S. Sachdev, E.W. Hudson, and J.E. Hoffman, "Fermi surface and pseudogap evolution in a cuprate superconductor", Science 344, 608?611 (2014).

5. M. Neupane, A. Richardella, J. Snchez-Barriga, S.Y. Xu, N. Alidoust, I. Belopolski, C. Liu, G. Bian, D. Zhang, D. Marchenko, A. Varykhalov, O. Rader, M. Leandersson, T. Balasubramanian, T.-R. Chang, H.-T. Jeng, S. Basak, H. Lin, A. Bansil, N. Samarth, and M.Z. Hasan, "Observation of quantum-tunnelling- modulated spin texture in ultrathin topological insulator Bi2Se3 films", Nature Communications 5 (2014), 10.1038/ncomms4841.

6. T. Saari, C.-Y. Huang, J. Nieminen, W.-F. Tsai, H. Lin, and A. Bansil, "Electrically tunable localized tunneling channels in silicone nanoribbons", Applied Physics Letters 104, 173104 (2014).

7. I. Zeljkovic, Y. Okada, C.-Y. Huang, R. Sankar, D. Walkup, W. Zhou, M. Serbyn, F. Chou, W.- F. Tsai, H. Lin, A. Bansil, L. Fu, M.Z. Hasan, and V. Madhavan, "Mapping the unconventional orbital texture in topological crystalline insulators", Nature Physics 10, 572-577 (2014).

8. R.S. Markiewicz, J.J. Rehr, and A. Bansil, "Lattice model of resonant inelastic x-ray scattering in metals: Relation of a strong core hole to the x-ray edge singularity", Physical Review Letters 112, 237401 (2014).

9. T. Jarlborg, B. Barbiellini, C. Lane, Y.J. Wang, R.S. Markiewicz, Z. Liu, Z. Hussain, and A. Bansil, "Electronic structure and excitations in oxygen deficient CeO2- from DFT calculations", Physical Review B 89, 165101 (2014).

10. G. Gupta, H. Lin, A. Bansil, M.B. Abdul Jalil, C.-Y. Huang, W.-F. Tsai, and G. Liang, "Y- shape spin- separator for two-dimensional group-IV nanoribbons based on quantum spin hall effect", Applied Physics Letters 104 (2014), 10.1063/1.4863088.

11. G. Gupta, H. Lin, A. Bansil, M.B.A. Jalil, and G. Liang, "Role of acoustic phonons in Bi2Se3 topological insulator slabs: A quantum transport investigation", Physical Review B 89, 245419 (2014).

12. B. Singh, H. Lin, R. Prasad, and A. Bansil, "Topological phase transition and quantum spin hall state in TlBiS2", Journal of Applied Physics 116, 033704 (2014).

13. C.-H. Hsu, H.-R. Chang, F.-C. Chuang, Y.-T. Liu, Z.-Q. Huang, H. Lin, V. Ozolin, and A. Bansil, "First- principles study of atomic structures and electronic properties of ultrathin Bi films on Ge(111)", Surface Science 626, 68?75 (2014).

14. T. Das, R.S. Markiewicz, A. Bansil," Intermediate Coupling Model of the Cuprates", Advances in Physics 63, 151-266 (2014).

Baron, Edward

Friesen, B., Baron, E., Wisniewski, J. P., Parrent, J. T., Thomas, R. C., Miller, T. R., Marion, G. H. 2014. Near-infrared Line Identification in Type Ia Supernovae during the Transitional Phase. The Astrophysical Journal 792, 120.

Baron, E. 2014. SNe Ia: Can Chandrasekhar mass explosions reproduce the observed zoo?. Nuclear Physics A 928, 319-330.

Hauschildt, P. H., Baron, E. 2014. A 3D radiative transfer framework. XI. Multi-level NLTE. Astronomy and Astrophysics 566, A89.

Baron, Edward

Friesen, B., Baron, E., Wisniewski, J. P., Parrent, J. T., Thomas, R. C., Miller, T. R., Marion, G. H. 2014. Near-infrared Line Identification in Type Ia Supernovae during the Transitional Phase. The Astrophysical Journal 792, 120.

Baron, E. 2014. SNe Ia: Can Chandrasekhar mass explosions reproduce the observed zoo?. Nuclear Physics A 928, 319-330.

Hauschildt, P. H., Baron, E. 2014. A 3D radiative transfer framework. XI. Multi-level NLTE. Astronomy and Astrophysics 566, A89.

Baruah, Tunna

The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl- porphyrin-C60 molecular triad, M. Olguin, L. Basurto, R. R. Zope, and T. Baruah, J. Chem. Phys. 140, 204309 (2014).

Batchelor, Don

F.M. Poli et al, "External heating and current drive source requirements towards steady-state operation in ITER", Nucl. Fusion 54 (2014) 073007

D. Samaddar et al, "Application of the parareal algorithm to advanced operation scenario simulations of ITER plasma using the CORSICA code", submitted to Journal of Computational Physics

Batista, Victor

J. Am. Chem. Soc. 135: 3592-3598 (2013) Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel beta-Sheets at Interfaces, Li Fu, Dequan Xiao, Zhuguang Wang, Victor S. Batista and Elsa Yan

Intl J Quant. Chem. 113: 474-478 (2013) Theoretical EXAFS studies of a model of the oxygen-evolving complex of photosystem II obtained with the quantum cluster approach, Xichen Li, and Eduardo M. Sproviero, Ulf Ryde, Victor S. Batista, and Guangju Chen.

J. Phys. Chem. B 20: 6217-6226 (2013) Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II, Muhamed Amin, Leslie Vogt, Serguei Vassiliev, Ivan Rivalta, Mohammad M. Sultan, Doug Bruce, Gary W. Brudvig, Victor S. Batista, and M. R. Gunner.

J. Am. Chem. Soc. 135: 9624-9627 (2013) Spectral Tuning in Halorhodopsin: The Anion Pump Photoreceptor, Rhitankar Pal, Sivakumar Sekharan, Jennifer N, Wei, and Victor S. Batista.

Biochemistry 52: 7703-7706 (2013) supporting information S0-State Model of the Oxygen-Evolving Complex of Photosystem II, Rhitankar Pal, Christian F. A. Negre, Leslie Vogt, Ravi Pokhrel, Mehmed Z. Ertem, Gary W. Brudvig, and Victor S. Batista.

Biophys. J 105: 2323-2332 (2013) Membrane permeation induced by aggregates of human islet amyloid polypeptides, Chetan Poojari, Dequan Xiao, Victor S. Batista, Birgit Strodel.

J. Am. Chem. Soc. 135: 19064-19067 (2013) Spectral Tuning of Ultraviolet Cone Pigments: An Interhelical Lock Mechanism, Sivakumar Sekharan, Victoria L. Mooney, Ivan Rivalta, Manija A. Kazmi, Maureen Neitz, Jay Neitz, Thomas P. Sakmar, Elsa C. Y. Yan, Victor S. Batista.

Dalton Trans. 43: 576-583 (2014) EXAFS Simulation Refinement Based on Broken-Symmetry DFT Geometries for the Mn (IV)-Fe(III) Center of Class I RNR from Chlamydia trachomatis, Sandra Luber, Sophie Leung, Carmen Herrmann, Wen-Ge Han, Louis Noodleman 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.

J. Chem. Theory Comput accepted (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.

Batista, Victor

J. Phys. Chem. Lett. 4: 745-748 (2013) Functional Role of Pyridinium During Aqueous Electrochemical Reduction of CO2 on Pt(111), Mehmed Z. Ertem, Steven J. Konezny, C. Moyses Araujo and Victor S. Batista.

Inorg. Chem. 52: 6752-6764 (2013) Hydroxamate Anchors for Improved Photoconversion in Dye- Sensitized Solar Cells, Timothy Brewster, Steven J. Konezny, Lauren Martini, Stafford Sheehan, Charles A. Schmuttenmaer, Victor S. Batista and Robert H. Crabtree.

J. Phys. Chem. A 117: 5269-5279 (2013) Photoinduced Proton Coupled Electron Transfer in 2-(2'- Hydroxyphenyl)benzothiazole, Sandra Luber, Katrin Adamczyk, Erik Nibbering and Victor S. Batista.

Solar Energy Conversion: Dynamics of Interfacial Electron and Excitation Transfer (2013) The Royal Society of Chemistry, Chapter 1, p. 1-36, Ed. Piotr Piotrowiak Computational Modeling of Photocatalytic Cells by Steven Konezny and Victor S. Batista.

J. Phys. Chem. C 117: 24462-24470 (2013). Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance, Christian F. A. Negre, Rebecca L. Milot, Lauren A. Martini, Wendu Ding, Robert H. Crabtree and Victor S. Batista.

Chem. Phys. Chem. 15: 1138-1147 (2014) Linker Rectifiers for Covalent Attachment of Transition Metal Catalysts to Metal-Oxide Surfaces, Wendu Ding, Christian F. A. Negre, Julio L. Palma, Alec C. Durrell, Laura J. Allen, Karin J. Young, Rebecca L. Milot, Charles A. Schmuttenmaer, Gary W. Brudvig, Robert H. Crabtree and Victor S. Batista.

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

Topics in Catalysis [Special Issue on CO2 Reduction] accepted (2014). 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. B accepted (2014). Steered Quantum Dynamics for Energy Minimization, Micheline Soley, Andreas Markmann, and Victor S. Batista.

Bazavov, Alexei

1. A. Bazavov et al, Phys. Rev. D88 (2013) 094021

2. A. Bazavov et al, J. Phys. Conf. Ser. 535 (2014) 012031

Bell, Alexis

Getsoian, A; Zhai, Z; Bell, A.T. J. Am. Chem. Soc. In Press 2014

Getsoian, A; Bell, A.T. J. Phys. Chem. C 2013, 117, 25562-25578.

Bell, John

Max Duarte, Ann S. Almgren, and John B. Bell, "A Low Mach Number Model for Moist Atmospheric Flows," submitted for publication.

M. Cai, A. Nonaka, B. E. Griffith, J. B. Bell, and A. Donev, "Efficient Variable-Coefficient Finite-Volume Stokes Solvers," Commun. Comput. Phys., 16, 1263-1297, 2014.

Ann Almgren, John Bell, Andy Nonaka and Michael Zingale, "Low Mach Number Modeling of Stratified Flows," Finite Volumes for Complex Applications VII -- Methods and Theoretical Apsects, Springer Proceedings in Mathematics and Statistics, eds. J. Fuhrmann, M. Ohlberger, C. Rohde, Berlin, June 2014.

A. Dubey, A. Almgren, J. Bell, M. Berzins, S. Brandt, G. Bryan, P. Colella, D. Graves, M. Lijewski, F. Loffler, B. O'Shea, E. Schnetter, B. Van Straalen, K. Weide "A Survey of High Level Frameworks in Block-Structured Adaptive Mesh Refinement Packages", Journal of Parallel and Distributed Computing, to appear, 2014.

Zarija Lukic, Casey Stark, Peter Nugent, Martin White, Avery Meiksin, Ann Almgren, "The Lyman-alpha forest in optically-thin hydrodynamical simulations," submitted for publication.

C. M. Malone, M. Zingale, A. Nonaka, A. S. Almgren, and J. B. Bell, "Multidimensional Modeling of Type I X-ray Bursts. II. Two-Dimensional Convection in a Mixed H/He Accretor", Astrophysical Journal, 788, 115, 2014.

J.C. Dolence, A. Burrows, and W. Zhang, "Two-Dimensional Core-Collapse Supernova Models with Multi-Dimensional Transport," submitted to ApJ.

K. Balakrishnan, A. Garcia, A. Donev, and J. Bell, "Fluctuating hydrodynamics of multispecies nonreactive mixtures" Physical Review E, vol. 89, No. 1, January 2014.

Woosley, Stan

Ke-Jung Chen, Alexander Heger, Stan Woosley, Ann Almgren, and Daniel Whalen, "Pair Instability Supernovae of Very Massive Population III Stars" Astrophysical Journal, 792, 44, 2014.

Ke-Jung Chen, Alexander Heger, S.E. Woosley, Ann S. Almgren, and Daniel J. Whalen, "Two-Dimensional Simulations of Pulsational Pair-Instability Supernova", Astrophysical Journal, 792, 28, 2014.

Ke-Jung Chen, Alexander Heger, S.E. Woosley, Ann Almgren, and Daniel J. Whalen, and Jarrett L. Johnson, "The General Relativitistic Instability Supernova of a Supermassive Population III Star", Astrophysical Journal, 790, 162, 2014.

A. J. Aspden, M. S. Day and J. B. Bell, "Turbulence-Chemistry Interaction in Lean Premixed Hydrogen Combustion," Proceedings of the Combustion Institute, to appear, 2014.

M. Emmett, W. Zhang, J.B. Bell, "High-Order Algorithms for Compressible Reacting Flow with Complex Chemistry", Combustion Theory and Modelling, pp. 361-387, May 2014.

Ke-Jung Chen, Alexander Heger, and Ann S. Almgren, "Numerical Approaches for Multidimensional Simulations of Stellar Explosions", Astronomy and Computing, 3-4, pp. 70-78, Nov.-Dec. 2013.

Bellan, Josette

1.G. Borghesi and J. Bellan, Irreversible entropy production rate in high- pressure turbulent reactive flows, Proc. of the Comb. Inst., doi. 10.1016/j.proci.2014.05.016, 2014

2.G. Borghesi and J. Bellan, Models for the Large Eddy Simulation equations to describe multi-species mixing occurring at supercritical pressure,

accepted for publication in Int. J. Energ. Mat. Chem. Prop., 7/28/2014

Benedek, Roy

First-Principles Analysis of Phase Stability in Layered-Layered Composite Cathodes for Lithium-Ion Batteries Iddir, H, Benedek, R CHEMISTRY OF MATERIALS Volume: 26 Issue: 7 Pages: 2407-2413 DOI: 10.1021/cm403256a Published: APR 8 2014

Berg, Bernd

B.A. Berg and Hao Wu, SU(3) deconfining phase transition with finite volume corrections due to a confined exterior, Phys. Rev. D 88 (2013) 074507.

Berg, Larry

Berhanu, Workalemahu

Full length amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors By Berhanu, Workalemahu Mikre; Masunov, Artem E. From Journal of Biomolecular Structure and Dynamics (2014), 32(10), 1651-1669

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: Molecular Dynamics study of Curcumin, Exifone and Myricetin interaction with the segment of tau peptide oligomer By Berhanu Workalemahu M; Masunov Artem E From Journal of biomolecular structure & dynamics (2014), 1-52.

E.J. Alred, E.G. Scheele, Workalemahu M. Berhanu and U.H.E. Hansmann (2014) Stability of Iowa Mutant and Wild Type Aβ-peptide Aggregates, submitted for publication.

Blanquart, Guillaume

Xuan, Y., Blanquart, G. Effects of aromatic chemistry-turbulence interactions on soot formation in a turbulent non-premixed flame, Proceedings of the Combustion Institute (2014), in press.

Verma, S., Xuan, Y., Blanquart, G. An Improved Bounded Semi-Lagrangian Scheme for the Turbulent Transport of Passive Scalars, Journal of Computational Physics (2014), 272, 1-22.

Xuan, Y., Blanquart, G., A flamelet-based a priori analysis on the chemistry tabulation of polycyclic aromatic hydrocarbons in non-premixed flames, Combustion and Flame (2014), 161, 1516-1525.

Xuan, Y., Blanquart, G., Mueller, M.E., Modeling curvature effects in diffusion flames using a laminar flamelet model, Combustion and Flame (2014), 161, 1294-1309.

Boman, Erik

Scalable Matrix Computations on Scale-Free Graphs Using 2D Graph Partitioning, E.G. Boman, K.D. Devine, S. Rajamanickam, SC13, Nov. 2013.

Bonoli, Paul

N. Bertelli, E. F. Jaeger, J. C. Hosea, C. K. Phillips, L. Berry, S. P. Gerhardt, D. Green, B. LeBlanc, R. J. Perkins, P. M. Ryan, G. Taylor, E. J. Valeo, and J. R.Wilson, "Full wave simulations of fast wave heating losses in the scrape-off layer of NSTX and NSTX-U", Nuclear Fusion 54, 083004 (2014).

P. T. Bonoli, "Review of recent experimental and modeling progress in the lower hybrid range of frequencies at ITER relevant parameters", The Physics of Plasmas 21, 061508 (2014).

Jungpyo Lee and John C. Wright, "A block-tridiagonal solver with two-level parallelization for finite element-spectral codes", Computer Physics Communications 185, 2598?2608 (2014).

J. C. Wright and N. Bertelli, "The effects of finite electron temperature and diffraction on lower hybrid wave propagation", Plasma Physics and Controlled Fusion 56, 035006 (2014).

J. C. Wright, A. Bader, L. A. Berry, P. T. Bonoli, R. W. Harvey, E. F. Jaeger, J.-P. Lee, A. Schmidt, E. D?Azevedo, I. Faust, C. K. Phillips, and E. Valeo, ?Time dependent evolution of RF-generated non-thermal particle distributions in fusion plasmas?, Plasma Physics and Controlled Fusion 56, 045007 (2014).

C. Yang, P. T. Bonoli, J. C. Wright, B. Ding, R. Parker, S. Shiraiwa, and M. H. Lia, "Modelling of the EAST lower-hybrid current drive experiment using GENRAY/CQL3D and TORLH/CQL3D", accepted for publication in Plasma Physics and Controlled Fusion (2014).

Borrill, Julian

"Measurement of the Cosmic Microwave Background Polarization Lensing Power Spectrum with the POLARBEAR experiment". PolarBear collaboration. Physical Review Letters accepted on 25 April 2014.

"Evidence for Gravitational Lensing of the Cosmic Microwave Background Polarization from Cross- Correlation with the Cosmic Infrared Background". Physical Review Letters, Volume 112, Issue 13, id.131302

Title: Planck intermediate results. XIV. Dust emission at millimetre wavelengths in the Galactic plane Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XV. A study of anomalous microwave emission in Galactic clouds Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XVI. Profile likelihoods for cosmological parameters Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XVII. Emission of dust in the diffuse interstellar medium from the far-infrared to microwave frequencies Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XVIII. The millimetre and sub-millimetre emission from planetary nebulae Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XIX. An overview of the polarized thermal emission from Galactic dust Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XX. Comparison of polarized thermal emission from Galactic dust with simulations of MHD turbulence Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XXI. Comparison of polarized thermal emission from Galactic dust at 353GHz with optical interstellar polarization Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Title: Planck intermediate results. XXII. Frequency dependence of thermal emission from Galactic dust in intensity and polarization Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Planck intermediate results. XXIII. Galactic plane emission components derived from Planck with ancillary data Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Planck intermediate results. XXVI. Optical identification and redshifts of Planck clusters with the RTT150 telescope Authors: Planck Collaboration Reference: Submitted to Astronomy & Astrophysics

Bourg, Ian

Hamm L.M., Bourg I.C., Wallace A.F., Rotenberg B. Molecular simulation of CO2- and CO3-brine-mineral systems. Rev. Mineral. Geochem. 77: 189-228 (2013).

Holmboe M., Bourg I.C. Molecular dynamics simulations of water and sodium diffusion in smectite interlayer nanopores as a function of pore size and temperature. J. Phys. Chem. C 118:1001-1013 (2014).

Bowen, Benjamin

Oliver Rübel, Annette Greiner, Shreyas Cholia, Katherine Louie, E. Wes Bethel, Trent R. Northen, and Benjamin P. Bowen, "OpenMSI: A High-Performance Web-Based Platform for Mass Spectrometry Imaging" Analytical Chemistry 2013 85 (21), 10354-10361, DOI: 10.1021/ac402540a.

Katherine B. Louie, Benjamin P. Bowen, Xiaoliang Cheng, James E. Berleman, Romy Chakraborty, Adam Deutschbauer, Adam Arkin, and Trent R. Northen, Replica-Extraction-Transfer Nanostructure-Initiator Mass Spectrometry Imaging of Acoustically Printed Bacteria, Analytical Chemistry 2013 85 (22), 10856- 10862.

Bin Dong, Suren Byna, and John Wu, "Expediting Scientific Data Analysis with Reorganization," IEEE Cluster 2013

Bragg, Arthur

Yu, W.; Donohoo-Vallett, P. J.; Zhou, Z.; Bragg, A. E. Ultrafast photo-induced nuclear relaxation of a conformationally disordered conjugated polymer probed with transient absorption and femtosecond stimulated Raman spectroscopies. Journal of Chemical Physics, 141, 044201 (2014). (Selected for Editor's Picks, August 8th, 2014)

Brown, Virginia

Brush, Charles

Bryantsev, Vyacheslav

1. Sun, XQ; Tian, GX; Xu, C; Rao, LF; Vukovic, S.; Kang, SO; Hay, PB. Quantifying the binding strength of U(VI) with phthalimidedioxime in comparison with glutarimidedioxime. DALTON TRANSACTIONS, 2014, Volume: 43, Issue: 2, pages: 551-557.

Buluc, Aydin

H. M. Aktulga, A. Buluc, S. Williams, and C. Yang. "Optimizing sparse matrix-multiple vectors multiplication for nuclear conguration interaction calculations". In Proceedings of the IPDPS. IEEE Computer Society, 2014.

E. Georganas, A. Buluc, J. Chapman, L. Oliker, D. Rokhsar, and K. Yelick. "Parallel de bruijn graph construction and traversal for de novo genome assembly". In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC'14), 2014.

A. Lugowski, S. Kamil, A. Buluc, S. Williams, E. Duriakova, L. Oliker, A. Fox, and J. Gilbert. "Parallel processing of filtered queries in attributed semantic graphs". Journal of Parallel and Distributed Computing (JPDC)), 2014 (in press).

Cahill, Kevin

Cameron-Smith, Philip

Stefanie Kirschke, et al., "Three decades of global methane sources and sinks", Nature Geosci., 6, 813-823, doi:10.1038/ngeo1955, 2013.

Hsu, J., M.J. Prather, D. Bergmann, and P. Cameron-Smith, "Sensitivity of stratospheric dynamics to uncertainty in O3 production", Journal of Geophysical Research: Atmospheres, 118(16), 8984-8999, doi:10.1002/jgrd.50689, 2013.

Santra, Biswajit

[1] R. A. DiStasio Jr., B. Santra, Z. Li, X. Wu, and R. Car, "The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water. J. Chem. Phys. 141, 084502 (2014).

Carlson, Joseph

"Spin Response and Neutrino Emissivity of Dense Neutron Matter", G. Shen, S. Gandolfi, S. Reddy, J. Carlson, Phys. Rev. C 87, 025802 (2013).

"Effects of the two-body and three-body hyperon-nucleon interactions in Lambda hypernuclei", D. Lonardoni, S. Gandolfi, F. Pederiva,, Phys. Rev. C 87, 041303(R) (2013).

"Properties of trapped neutrons interacting with realistic nuclear Hamiltonians", Pieter Maris, James P. Vary, S. Gandolfi, J. Carlson, Steven C. Pieper, Phys. Rev. C 87, 054318 (2013).

"Quantum Monte Carlo Calculations with Chiral Effective Field Theory Interactions", A. Gezerlis, I. Tews, E. Epelbaum, S. Gandolfi, K. Hebeler, A. Nogga, A. Schwenk, Phys. Rev. Lett. 111, 032501 (2013).

"Accurate determination of the interaction between Lambda hyperons and nucleons from Auxiliary Field Diffusion Monte Carlo calculations", D. Lonardoni, F. Pederiva, S. Gandolfi, Phys. Rev. C 89, 014314 (2014).

"Coupled-cluster calculations of nucleonic matter", G. Hagen, T. Papenbrock, A. Ekstrom, K. A. Wendt, G. Baardsen, S. Gandolfi, M. Hjorth-Jensen, C. J. Horowitz, Phys. Rev. C 89, 014319

"Quantum Monte Carlo calculations of light nuclei using chiral potentials", J. E. Lynn, J. Carlson, E. Epelbaum, S. Gandolfi, A. Gezerlis, A. Schwenk, arXiv:1406.2787, Physical Review Letters (in press).

"In- Medium Similarity Renormalization Group with Chiral Two- Plus Three-Body Interactions?, H. Hergert, S. K. Bogner, S. Binder, A. Calci, J. Langhammer, R. Roth, and A. Schwenk, Phys. Rev. C 87, 034307 (2013)

"Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two- Plus Three-Body Interactions", H. Hergert, S. Binder, A. Calci, J. Langhammer, and R. Roth, Phys. Rev. Lett. 110,242501 (2013)

"Nonperturbative Shell Model Interactions from the In-Medium Similarity Renormalization Group", S. K. Bogner, H. Hergert, J. D. Holt, A. Schwenk, S. Binder, A. Calci, J. Langhammer, and R. Roth, arXiv:1402.1407 [nucl-th], accepted for publication in Phys. Rev. Lett.

"Predicting energies of small clusters from the inhomogeneous unitary Fermi gas", J Carlson, S Gandolfi, Physical Review A90 (R), 011601, 2014.

"Neutral Weak Current Two-Body Contributions in Inclusive Scattering from Carbon-12", A Lovato, S Gandolfi, J Carlson, SC Pieper, R Schiavilla, Physical Review Letters 112 (18), 182502, 2014.

"Exploiting Intrinsic Triangular Geometry in Relativistic He3+ Au Collisions to Disentangle Medium Properties", JL Nagle, et al., Phys. Rev. Letters (in press) 2014.

"Corrections to nuclear energies and radii in finite oscillator spaces", R. J. Furnstahl, G. Hagen, and T. Papenbrock, Phys. Rev. C 86, 031301 (2012).

"Universal properties of infrared oscillator basis extrapolations:, S. N. More, A. Ekstrom, R. J. Furnstahl, G. Hagen, and T. Papenbrock, Phys. Rev. C 87, 044326 (2013).

"Systematic expansion for infrared oscillator basis extrapolations", R. J. Furnstahl, S. N. More, and T. Papenbrock, Phys. Rev C 89, 044301 (2014).

"Finite Amplitude Method for Charge-Changing Transitions in Axially-Deformed Nuclei", M.T. Mustonen, T. Shafer, Z. Zenginerler, and J. Engel , Phys. Rev. C 90 (2014) 024308.

"Collective Modes in Light Nuclei from First Principles", T. Dytrych, K.D. Launey, J.P. Draayer, P. Maris, J.P. Vary, E. Saule, U.V. Catalyurek, M. Sosonkina, D. Langr, and M.A. Caprio, arXiv:1312.0969 [nucl-th], Phys. Rev. Lett. 111, 252501 (2013).

Cassak, Paul

1) C. M. Komar, P. A. Cassak, J. C. Dorelli, A. Glocer, and M. M. Kuznetsova, "Tracing magnetic separators and their dependence on IMF clock angle in global magnetospheric simulations," J. Geophys. Res., 118, 4998 (2013).

2) P. A. Cassak, J. F. Drake, J. T. Gosling, T.-D. Phan, M. A. Shay, and L. S. Shepherd, "On the Cause of Supra-Arcade Downflows in Solar Flares," Ap. J. Lett., 775, L14 (2013)

3) 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., 41, 3710 (2014)

Ceder, Gerbrand

[1] J. Lee, A. Urban, X. Li, D. Su, G. Hautier and G. Ceder, Unlocking the Potential of Cation- Disordered Oxides for Rechargeable Lithium Batteries, Science 343 (2014) 519-522.

[2] A. Urban, J. Lee and G. Ceder, The Configurational Space of Rocksalt-Type Oxides for High- Capacity Lithium Battery Electrodes, Adv. Energy Mater. 4 (13) (2014) 1400478.

[3] Y. Mo, S. P. Ong and G. Ceder, Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles, Chem. Mater., online published

[4] J. Kim, X. Li, C. J. Moore, S. H. Bo, P. G. Khalifah, C. P. Grey and G. Ceder, Chem. Mater. 26 (14) (2014) 4200-4206.

Hsiao, Eric

"Extensive HST ultraviolet spectra and multiwavelength observations of SN 2014J in M82 indicate reddening and circumstellar scattering by typical dust", Foley, Ryan J., Fox, O. D., McCully, C., Phillips, M. M., Sand, D. J., Zheng, W., Challis, P., Filippenko, A. V., Folatelli, G., Hillebrandt, W., Hsiao, E. Y., Jha, S. W., Kirshner, R. P., Kromer, M., Marion, G. H., Nelson, M., Pakmor, R., Pignata, G., Röpke, F. K., Seitenzahl, I. R., Silverman, J. M., Skrutskie, M., & Stritzinger, M. D.. 1, Monthly Notices of the Royal Astronomical Society, 2014

Cenko, Stephen

"Constraints on the Progenitor System of the Type Ia Supernova 2014J from Pre-explosion Hubble Space Telescope Imaging", Kelly, Patrick L., Fox, Ori D., Filippenko, Alexei V., Cenko, S. Bradley, Prato, Lisa, Schaefer, Gail, Shen, Ken J., Zheng, WeiKang, Graham, Melissa L., & Tucker, Brad E.. 1, The Astrophysical Journal, 2014

Sako, Masao

"Hubble Space Telescope and Ground-based Observations of the Type Iax Supernovae SN 2005hk and SN 2008A", McCully, Curtis, Jha, Saurabh W., Foley, Ryan J., Chornock, Ryan, Holtzman, Jon A., Balam, David D., Branch, David, Filippenko, Alexei V., Frieman, Joshua, Fynbo, Johan, Galbany, Lluis, Ganeshalingam, Mohan, Garnavich, Peter M., Graham, Melissa L., Hsiao, Eric Y., Leloudas, Giorgos, Leonard, Douglas C., Li, Weidong, Riess, Adam G., Sako, Masao, Schneider, Donald P., Silverman, Jeffrey M., Sollerman, Jesper, Steele, Thea N., Thomas, Rollin C., Wheeler, J. Craig, & Zheng, Chen. 1, The Astrophysical Journal, 2014

"Three Gravitationally Lensed Supernovae behind CLASH Galaxy Clusters", Patel, Brandon, McCully, Curtis, Jha, Saurabh W., Rodney, Steven A., Jones, David O., Graur, Or, Merten, Julian, Zitrin, Adi, Riess, Adam G., Matheson, Thomas, Sako, Masao, Holoien, Thomas W.-S., Postman, Marc, Coe, Dan, Bartelmann, Matthias, Balestra, Italo, Benítez, Narciso, Bouwens, Rychard, Bradley, Larry, Broadhurst, Tom, Cenko, S. Bradley, Donahue, Megan, Filippenko, Alexei V., Ford, Holland, Garnavich, Peter, Grillo, Claudio, Infante, Leopoldo, Jouvel, Stéphanie, Kelson, Daniel, Koekemoer, Anton, Lahav, Ofer, Lemze, Doron, Maoz, Dan, Medezinski, Elinor, Melchior, Peter, Meneghetti, Massimo, Molino, Alberto, Moustakas, John, Moustakas, Leonidas A., Nonino, Mario, Rosati, Piero, Seitz, Stella, Strolger, Louis G., Umetsu, Keiichi, & Zheng, Wei. 1, The Astrophysical Journal, 2014

"Estimating the First-light Time of the Type Ia Supernova 2014J in M82", Zheng, WeiKang, Shivvers, Isaac, Filippenko, Alexei V., Itagaki, Koichi, Clubb, Kelsey I., Fox, Ori D., Graham, Melissa L., Kelly, Patrick L., & Mauerhan, Jon C.. 1, The Astrophysical Journal, 2014

"The Type IIb Supernova 2013df and its Cool Supergiant Progenitor", Van Dyk, Schuyler D., Zheng, WeiKang, Fox, Ori D., Cenko, S. Bradley, Clubb, Kelsey I., Filippenko, Alexei V., Foley, Ryan J., Miller, Adam A., Smith, Nathan, Kelly, Patrick L., Lee, William H., Ben-Ami, Sagi, & Gal-Yam, Avishay. 1, The Astronomical Journal, 2014

"The Afterglow of GRB 130427A from 1 to 10¹⁶ GHz", Perley, D. A., Cenko, S. B., Corsi, A., Tanvir, N. R., Levan, A. J., Kann, D. A., Sonbas, E., Wiersema, K., Zheng, W., Zhao, X.-H., Bai, J.-M., Bremer, M., Castro-Tirado, A. J., Chang, L., Clubb, K. I., Frail, D., Fruchter, A., Göğüş, E., Greiner, J., Güver, T., H

Chakrabarti, Sukanya

Wagner-Kaiser, R., De Maio, T., Sarjedini, A. & Chakrabarti, S., "The Void In The Sculptor Group Galaxy NGC 247", 2014, MNRAS, 443, 3260

Chakrabarti, S., Quillen, A., Chang, P. & Merritt, D., "An Eccentricity-Mass Relation For Galaxies From Tidally Disrupting Satellites", accepted to AJ, arXIv:1401.4182

Chan, Garnet

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy J Yang, W Hu, D Usvyat, D Matthews, M Schuetz, GKL Chan, Science 345 (6197), 640-643 (2014)

Chang, Choong-Seock

* D. Stotler, C.S. Chang. S.H. Ku, J. Lang, G. Park, Pedestal fueling simulations with a coupled kinetic plasma-kinetic neutral transport code,��� J. Nucl. Materials 438, 1275 (2013)

* A. Diallo, J. Canik, T. Goerler, S-H. Ku, G.J. Kramer,T. Osborne, P. Snyder, D. Smith, W. Guttenfelder, R.E. Bell, D.P. Boyle, C-S. Chang, B.P. LeBlanc, R. Maingi, M. Podest and S. Sabbagh, " Progress in characterization of the pedestal stability and turbulence during the edge-localized-mode cycle on National Spherical Torus Experiment," Nucl. Fusion, 53 093026 (2013)

* S.A. Sabbagh, J-W. Ahn, J. Allain, R. Andre, A. Balbaky, R. Bastasz, D. Battaglia, M. Bell, R. Bell, P. Beiersdorfer, E. Belova, J. Berkery, R. Betti, J. Bialek, T. Bigelow, M. Bitter, J. Boedo, P. Bonoli, A. Boozer, A. Bortolon, D. Boyle, D. Brennan, J. Breslau, R. Buttery, J. Canik, G. Caravelli1, C. Chang et al., "Overview of Physics Results from the National Spherical Torus Experiment," Nucl. Fusion 53, 104007 (2013)

* D.J. Battaglia, C.S. Chang, S.M. Kaye, K. Kim, S. Ku, R. Maingi, R.E. Bell, A. Diallo, S. Gerhardt, B.P. LeBlanc, J. Menard, M. Podesta, and the NSTX Team, " Dependence of the L-H Transition on X-point Geometry and Divertor Recycling on NSTX," Nucl. Fusion 53,113032 (2013)

* R.J. Groebner, C.S. Chang, J.W. Hughes, R. Maingi, P.B. Snyder, X.Q. Xu et al., "Improved Understanding of Physics Processes in Pedestal Structure, Leading to Improved Predictive Capability for ITER," Nuclear Fusion 53, 093024 (2013)

* E.S. Yoon and C.S. Chang, "A Fokker-Planck-Landau collision equation solver on two-dimensional velocity grid and its application to particle-in-cell simulation," Phys. Plasmas 21, 032503 (2014) (152) 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)

*Janghoon Seo, C.S. Chang, S. Ku, J.M. Kwon, W. Choe, "Intrinsic momentum generation by a combined neoclassical and turbulence mechanism in diverted DIII-D plasma edge", accepted, Physics of Plasmas (2014)

Chelikowsky, James

A.J. Lee, T.-L. Chan, and J.R. Chelikowsky, Phys. Rev. B 89, 075419 (2014). K.H. Khoo and J.R. Chelikowsky, Phys. Rev. B 89, 195309 (2014). T.-L. Chan, A.J. Lee, and J.R. Chelikowsky, Comp. Phys. Comm. 185, 1564 (2014).

Chelikowsky, James

N. Marom, T. Korzdorfer, X. Ren, A. Tkatchenko, and J.R. Chelikowsky, J. Phys. Chem. Lett. 5, 2395 (2014).

Y. Zhou, J.R. Chelikowsky, and Y. Saad, J. of Comp. Phys. 274, 770 (2014).

M. Kim and J.R. Chelikowsky, Appl. Surf. Sci. 303, 163 (2014).

Chen, Bo

Marvin J. Bayro, Bo Chen, Wai-Ming Yau, and Robert Tycko, JMB, 426, 1109-1127 (2014) Site-Specific Structural and Dynamical Variations Accompanying Tubular Assembly of the HIV-Capsid Protein

Gongpu Zhao, Juan R. Perilla, Ernest L. Yufenyuy, Xin Meng, Bo Chen, Jiying Ning, Jinwoo Ahn, Angela M. Gronenborn, Klaus Schulten, Christopher Aiken, and Peijun Zhang, Nature, 497, 643-646 (2013) Mature HIV-1 capsid structure by cryo-electron microscopy and all-atom molecular dynamics

Bo Chen, and Robert Tycko, Biophysical Journal, 100, 3035 (2011) Simulated Self-Assembly of the HIV-1 Capsid: Protein Shape and Native Contacts are sufficient for Two-Dimensional Lattice Formation

Bo Chen, and Robert Tycko, Protein Science, 19, 716 (2010) Structural and Dynamical Characterization of Tubular HIV-1 Capsid Protein Assemblies by Solid State Nuclear Magnetic Resonance and Electron Microscopy

Chen, Guangshan

Chen, G.-S., M. Notaro, Z.-Y. Liu, Y.-Q. Liu, 2012, Simulated Local and Remote Biophysical Effects of Afforestation over the Southeast United States in Boreal Summer. J. Climate, 25, 4511-4522. doi: http://dx.doi.org/10.1175/JCLID-11-00317.1

Di M., D., M. Notaro, Z.-Y. Liu, G.-S. Chen, Y.-Q., Liu, 2012, Simulated impacts of afforestation in East China monsoon region as modulated by ocean variability, Climate Dynamics, DOI 10.1007/s00382-012- 1592-9

Chen, Jacqueline

[1] Xin, Y. X., Yoo, C. S., Chen, J. H., Law, C. K., (2014) A DNS study of self-accelerating cylindrical hydrogen-air flames with detailed chemistry, Proc. Comb. Inst., 35, http://dx.doi.org/10.1016/j.proci.2014.06.076, Published 10 July 2014.

[2] Bhagatwala, A., Chen, J. H., Lu, T. (2014), Direct numerical simulations of HCCI/SACI with ethanol, submitted to Combustion and Flame, 161:1826-1841, Published July 2014.

[3] Krisman, A., Hawkes, E. R., Lignell, D. O., Chen, J. H., (2014), A DNS evaluation of mixing models for transported PDF modelling of turbulent nonpremixed flames, Combustion and Flame, 161, Issue 8, 2085-2106, Published August 2014.

Chen, Yang

"A verification of the gyrokinetic microstability codes GEM, GYRO, and GS2", R. V. Bravenec, Y. Chen, J. Candy, W. Wan and S. Parker, Phys. Plasmas 20 , 104506 (2013)

"Benchmarking gyrokinetic simulations in a toroidal flux-tube", Y. Chen, S. E. Parker, W. Wan and R. Bravenec, Phys. Plasmas 20 , 092511 (2013)

"Measurements and simulations of low-wavenumber pedestal turbulence in the National Spherical Torus Experiment", D.R. Smith, S.E. Parker, W. Wan, Y. Chen, A. Diallo, B.D. Dudson, R.J. Fonck, W. Guttenfelder, G.R. McKee, S.M. Kaye, D.S. Thompson, R.E. Bell, B.P. LeBlanc and M. Podesta, Nucl. Fusion 53 113029

Cheng, Hai-Ping

1. Extraordinary Hydrogen Evolution and Oxidation Reaction Activity from Carbon Nanotubes and Graphitic Carbons, Rajib Kumar Das, Yan Wang, Svetlana V. Vasilyeva, Evan Donoghue, Ilaria Pucher, George Kamenov,Hai-Ping Cheng, and Andrew G. Rinzler,ACS Nano, 2014, 8 (8), pp 84478456

2. All-electron GW quasiparticle band structures of group 14 nitride compounds Iek-Heng Chu, Anton Kozhevnikov, Thomas C. Schulthess and Hai-Ping Cheng, J. Chem. Phys. 141 , 044709 (2014)

3.Conformational Electroresistance and Hysteresis in Nanoclusters, Xiang-Guo Li, X.-G. Zhang, and Hai-Ping Cheng, Nano Lett., 2014, 14 (8), pp 44764479

4. Molecular dynamics study of the mechanical loss in amorphous pure and doped silica. By: Hamdan, Rashid; Trinastic, Jonathan P; Cheng, H P, The Journal of chemical physics Volume: 141 Issue: 5 Pages: 054501 Published: 2014-Aug-7

5. First-principles study of multicontrol graphene doping using light-switching molecules By: Trinastic, J. P.; Cheng, Hai-Ping PHYSICAL REVIEW B Volume: 89 Issue: 24 Article Number: 245447 Published: JUN 30 2014

6. Using light-switching molecules to modulate charge mobility in a quantum dot array By: Chu, Iek-Heng; Trinastic, Jonathan; Wang, Lin-Wang; et al. PHYSICAL REVIEW B Volume: 89 Issue: 11 Article Number: 115415 Published: MAR 14 2014

7. Reversible Spin Polarization at Hybrid Organic-Ferromagnetic Interfaces By: Wang, Yan; Che, J. G.; Fry, J. N.; et al. JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 4 Issue: 20 Pages: 3508-3512 Published: OCT 17 2013

8. Resistance of Ag-silicene-Ag junctions: A combined nonequilibrium Green's function and Boltzmann transport study By: Wang, Yun-Peng; Fry, J. N.; Cheng, Hai-Ping PHYSICAL REVIEW B Volume: 88 Issue: 12 Article Number: 125428 Published: SEP 23 2013

9. Deposition of cobalt atoms onto Alq3 films: A molecular dynamics study Yun-Peng Wang, Xiu-Feng Han, James N. Fry and Jeffrey L. Krause, X.-G. Zhang, and H.-P. Cheng， Phys. Rev. B 90 (2014) 075311

10. Control of conductance and magetoresistance of molecular junctions, Yun-Peng Wang, Hai-Ping Cheng, Ling-Ling Tao, and Xiu-Feng Han, SPIN 4 (2014) 1440011

Cheung, Margaret

D. Balamurugan, A. J. A. Aquino, F. De Dios, L. Flores Jr., H. Lischka, M. S. Cheung, " Multiscale simulation of the ground and photo-induced charge-separated states of molecular triad in polar organic solvent: exploring the conformations, fluctuations and the free energy landscapes", Journal of Physical Chemistry, B, 117, 12065-12075 (2013)

Chien, Andrew

[3] Guoming Lu, Ziming Zheng, and Andrew A. Chien. When is multi-version checkpointing needed? In Proceedings of the 3rd Workshop on Fault-tolerance for HPC at extreme scale, FTXS 13, pages 4956, New York, NY, USA, 2013. ACM.

[4] Hajime Fujita, Nan Dun, Zachary A. Rubenstein, and Andrew A. Chien. Log-structured global array for efficient multi-version snapshots. In Submitted for publication, 2014.

[5] Nan Dun, Hajime Fujita, John Tramm, Andrew A. Chien, and Andrew R. Siegel. Data decomposition in Monte Carlo neutron transport simulations using global view arrays. Technical report, Department of Computer Science, University of Chicago, April 2014. Submitted for publication.

[6] Aiman Fang and Andrew A. Chien. Applying GVR to molecular dynamics: Enabling resilience for scientific computations. Technical Report TR-2014-04, Department of Computer Science, University of Chicago, April 2014.

[7] Ziming Zheng, Andrew A. Chien, and Keita Teranishi. Fault tolerance in an inner-outer solver: A GVR- enabled case study. In 11th International Meeting High Performance Computing for Computational Science-VECPAR 2014, 2014.

Childs, Hank

D. Camp, E. W. Bethel, and H. Childs.Transitioning Data Flow-Based Visualization Software to Multi- Core Hybrid Parallelism. In 3rd International Workshop on Data-Flow Execution Models for Extreme Scale Computing (DFM 2013), pages 4144, Edinburgh, Scotland, Sept. 2013.

H. Krishnan, J. Meyer, A. Romosan, H. Childs, and W. Bethel. Enabling Advanced Environmental Management via Remote and Distributed Visual Data Exploration and Analysis. Journal of Computing and Visualization in Science (CAVS), 15(3):123133, Spring 2014.

Ching, Wai-Yim

1. Neng Li, C. C. Dharamawardhana, K.L. Yao and W.Y. Ching,Theoretical characterization on intrinsic ferromagnetic phase in nanoscale laminated Cr2GeC. Solid State Communication,174, 43-45 (2013).

2. Neng Li, R. Sakidja and W.Y. Ching, �Oxidation of Cr2AlC (0001): �Insights from ab initio calculations�,JOM, Published on line (2013). DOI: 10.1007/s11837-013-0741-x

3. Liaoyuan Wang, Yuxiang Mo, Paul Rulis, and W. Y. Ching, Spectroscopic Properties of Crystalline Elemental Boron and Implications on B11C-CBC, (2013). RSC Adv., 3 (47), 25374-25387.

4. Neng Li, R. Sakidja, S. Aryal and W.Y. Ching, Densification of a continuous random network model of amorphous SiO2, Phys. Chem. Chem. Phys., (2014), 16, 1500-1514.

5. J.E. Hopkins, D.M. Dryden, W.Y. Ching, R.H. French, V.A. Parsegian, and R. Pordornick, Dielectric response variation and strength of van der Waals interaction, J. of Colloid and Interface Science, 417 278-284 (2014).

6. J. Eifler, R. Tai, Paul Rulis, and W.Y. Ching, Computational study of a heterostructural model of type I collagen and implementation of an amino acid potential model applicable to large proteins, Polymers (2014), 6, 491- 514.

7. Daniel M. Dryden, Yingfang Ma, Jacob Schimelman, Diana Acosta, Lijia Liu, Ozan Akkus, Mousa Younesi, Islam Anowarul, Linda K. Denoyer, Wai-Yim Ching, Rudolf Podgornik, V. Adrian Parsegian, Nicole F. Steinmetz, Roger H. French, Optical Properties and van der Waals-London Dispersion Interactions in Inorganic and Biomolecular Assemblies, MRS Conference Proceedings, Fall 2013. 1619, mrsf13-1619-a01-09.

8. Jaime C. Hopkins, Daniel M. Dryden, Wai-Yim Ching, Roger H. French, V. Adrian Parsegian, Rudolf Podgornik, Dependence of the strength of van der Waals interaction on the details of the dielectric response variation, MRS Conference Proceedings, Fall 2013. 1648, mrsf13-1648-hh03-13.

9. T. Dennenwaldt, J. Ciston, U. Dahmen, W. Y. Ching, F. J. Pucher, W. Schnick, C. Scheu, High-resolution spectroscopy of bonding in a novel BeP2N4 compound, Microsc. Microanal., 1-7 (2014).

10. Yuxiang Mo, S. Aryal, Paul Rulis and W.Y. Ching, Crystal Structure and Elastic Properties of Hypothesized MAX Phase-Like Compound (Cr2Hf)2Al3C3, J. Amer. Ceram. Soc. 1-8, DOI:10.1111/jace.12987.

11. S. Aryal, Ridwan Sakidja, M. Barsoum and W.Y. Ching, A Genomic Approach to the Stability, Elastic and Electronic Properties of the MAX Phases, Phys. Status Solidi B, 251, No. 8, 1480-1497 (2014).

12. P. Adhikari, A. M. Wen, R. H. French, V. A. Parsegian, N. F. Steinmetz, R. Podgornik, and W.Y. Ching, Electronic Structure, Dielectric Response and Surface Charge Distribution of RGD (1FUV) Peptide, Nature Scientific Report, 4:5605. (2014).

13. L. Poudel, Paul Rulis, Lei, Liang and W.Y. Ching, Electronic Structure, stacking energy, partial charge, and hydrogen bonding in four B-DNA models. Phys. Rev. E 90, 022705-1-11 (2014).

14. Neng Li, R. Sakidja and W.Y. Ching, Ab Initio studies on the absorption mechanism of oxygen on Cr2AlC (0001) Surface, Applied Surface Science, 315, 45-54 (2014).

Choi, YongMan

1. M. Al-Hazmi, Y. Choi, A. W. Apblett, Synthesis of zirconium oxide at low temperature using zirconium benzilate: An Experimental and Computational Study, Science of Advanced Materials, 6, 1438 (2014).

2. J. Zhu, N. Jia, L. Yang, D. Su, Y. Choi, Kuanping Gong, Heterojunction Nanowires Having High Activity and Stability for the Reduction of Oxygen: Formation by Self-assembly of Iron Phthalocyanine with Single Walled Carbon Nanotubes (FePc/SWNT), Journal of Colloid and Interface Science, 419, 61 (2014).

1. Y. Choi, M. Scott, H. Idriss, DFT+U computational study of stoichiometric and oxygen deficient M/CeO2 systems (M = Pd, Rh or Pd-Rh), Physical Chemistry Chemical Physics.

Chou, Mei-Yin

"Electron-Phonon Coupling in Two-Dimensional Silicene and Germanene," J.-A. Yan, R. Stein, D. M. Schaefer, X.-Q. Wang, and M. Y. Chou, Phys. Rev. B (Rapid Communications) 88, 121403/1-5 (2013).

"Coupled Dirac Fermions and Neutrino-like Oscillations in Twisted Bilayer Graphene, L. Xian, Z. Wang, and M. Y. Chou, Nano Lett. 13, 5159 (2013).

"Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4," F. Zhang, B. Wood, Y. Wang, C. Z. Wang, K. M. Ho, and M. Y. Chou, J. Phys. Chem. C 118, 18356- 18361 (2014).

Choudhary, Alok

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.

Md. Mostofa Ali Patwary, Diana Palsetia, Ankit Agrawal, Wei-keng Liao, Fredrik Manne, and Alok Choudhary. Scalable Parallel OPTICS Data Clustering Using Graph Algorithmic Techniques. In the proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November 2013.

William Hendrix, Diana Palsetia, Mostofa Pathwary, Ankit Agrawal, Wei-keng Liao, and Alok Choudhary. A Scalable Algorithm for Single-Linkage Hierarchical Clustering on Distributed- Memory Architectures. In the proceedings of the IEEE Symposium on Large-Scale Data Analysis and Visualization, October 2013.

Saba Sehrish, Seung Woo Son, Wei-keng Liao, Alok Choudhary, Karen Schuchardt. Improving Collective I/O Performance by Pipelining Request Aggregation and File Access. In the 20th EuroMPI Conference, September 2013.

Seung Woo Son and Saba Sehrish and Liao, Wei-keng and Ron Oldfield and Alok Choudhary. Dynamic File Striping and Data Layout Transformation on Parallel System with Fluctuating I/O Workload. In the proceedings of the Workshop on Interfaces and Architectures for Scientific Data Storage, September 2013.

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

Claffy, Kimberly

1. 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, 2014.

2. 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, 2014.

3. A. Dainotti, K. Benson, A. King, k. claffy, M. Kallitsis, E. Glatz, and X. Dimitropoulos, Estimating Internet address space usage through passive measurements'', ACM SIGCOMM Computer Communication Review (CCR), vol. 44, no. 1, pp. 42--49, Jan 2014.

4. A. King, A. Dainotti, B. Huffaker, and k. claffy, A Coordinated View of the Temporal Evolution of Large-scale Internet Events'', Computing, vol. 96, no. 1, pp. 53--65, Jan 2014.

Clay, Rudolf

"Monte Carlo simulations of two-dimensional fermion systems with string-bond states", J.-P. Song and R. T. Clay, Phys. Rev. B 89, 075101 (2014).

"Theory of metal-intercalated phenacenes: Why molecular valence 3 is special", T. Dutta and S. Mazumdar, Phys. Rev. B 89, 245129 (2014).

Cohen, Bruce

"A verification of the gyrokinetic microstability codes GEM, GYRO, and GS2", R. V. Bravenec, Y. Chen, J. Candy, W. Wan and S. Parker, Phys. Plasmas 20 , 104506 (2013)

"Benchmarking gyrokinetic simulations in a toroidal flux-tube", Y. Chen, S. E. Parker, W. Wan and R. Bravenec, Phys. Plasmas 20 , 092511 (2013)

"Measurements and simulations of low-wavenumber pedestal turbulence in the National Spherical Torus Experiment", D.R. Smith, S.E. Parker, W. Wan, Y. Chen, A. Diallo, B.D. Dudson, R.J. Fonck, W. Guttenfelder, G.R. McKee, S.M. Kaye, D.S. Thompson, R.E. Bell, B.P. LeBlanc and M. Podesta, Nucl. Fusion 53 113029

*R.E. Waltz and E.M. Bass, "Prediction of the fusion alpha density profile in ITER from local marginal stability to Alfven eigenmodes", accepted for publication in Nuclear Fusion Special Issue on Energetic Particles (Oct 2014).

*G. M. Staebler, J. E. Kinsey, E. A. Belli, J. Candy, R. E. Waltz, C. M. Greenfield, L. L. Lao, S. P. Smith, B. A. Grierson and C. Chrystal, "Resolving the mystery of transport within internal transport barriers", Phys. Plasmas, 21, 055902 (2014)

*C. Chrystal, K. H. Burrell, B. A. Grierson, G. M. Staebler, W. M. Solomon, W. X. Wang, T. L. Rhodes, L. Schmitz, J. E. Kinsey, L. L. Lao, J. S. deGrassie, S. Mordijck and O. Meneghini, "Testing neoclassical and turbulent effects on poloidal rotation in the core of DIII-D" , Phys. Plasmas 21 , 072504 (2014)

*N. T. Howard, A.E. White, M. Greenwald, C. Holland and J. Candy, "Multi-scale gyrokinetic simulation of Alcator C-Mod tokamak discharges,Phys. Plasmas 21, 032308 (2014)"

D. R. Ernst et al., "Controlling H-Mode Particle Transport with Modulated Electron Heating in DIII-D and Alcator C-Mod via TEM Turbulence," oral paper EX/2-3 to be presented at the 2014 IAEA Fusion Energy Conference, St. Petesburg, Russia. (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 M. Landreman and D. R. Ernst, New velocity-space discretization for continuum kinetic calculations and FokkerPlanck collisions, J. Comput. Phys. 243, 130 (2013). http://dx.doi.org/10.1016/j. jcp.2013.02.041

M. Landreman and D. R. Ernst, Local and global Fokker-Planck neoclassical calculations showing flow and bootstrap current modification in a pedestal, Plasma Phys. Contr. Fusion 54, 115006 (2012).http: //dx.doi.org/10.1088/0741-3335/54/11/115006

D. R. Ernst, Nonlinear Upshift of Trapped Electron Mode Critical Density Gradient: Simulation and Experiment, Invited talk, 54th APS/DPP Meeting, Providence, Rhode Island, 2012. http://www. psfc.mit.edu/research/alcator/pubs/APS/APS2012/Ernst_APS2012_invited.pdf

Justin R. Angus and Maxim V. Umansky, Modeling of large amplitude plasma blobs in three- dimensions, PHYSICS OF PLASMAS 21, 012514 (2014) .

B. I. Cohen, M. V. Umansky, W. M. Nevins, M. A. Makowski, J. A. Boedo, D. Rudakov, G. M. McKee, and Z. Yan, Simulations of drift resistive ballooning L-mode turbulence in the edge plasma of the DIII-D tokamak, Phys. Plasmas 20, 055906 (2013) (LLNL-JRNL-599793).

M. Dorf, R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale, Simulation of Neoclassical Transport with Continuum Gyrokinetic Code COGENT , Phys. Plasmas 20, 012513 (2013).

M. A. Dorf , R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale, Numerical modeling of geodesic acoustic mode relaxation in a tokamak edge, Nucl. Fusion 53, 063015 (2013).

M. Dorf, V. G. Zorin, A. V. Sidorov, A. F. Bokhanov, I. V. Izotov, S. V. Razin, and V. A. Skalyga, Generation of Multi-Charged High Current Ion Beams Using the SMIS-37 Gas-dynamics Electron Cyclotron Resonance (ECR) Ion Source, Nucl. Instr. Meth. Phys. Res. A. 733, 107 (2014).

D. R. Hatch, M. J. Pueschel, F. Jenko, W. M. Nevins, P. W. Terry, and H. Doerk, Magnetic stochasticity and transport due to nonlinearly excited subdominant microtearing modes, Phys. Plasmas 20, 012307 (2013)

T.Y. Xia, X.Q. Xu and P.W. Xi "Six-field two-fluid simulations of peeling-ballooning modes using BOUT++", Nucl. Fusion 53 2013 073009.

T. Y. Xia and X. Q. Xu, Five-field simulations of peeling-ballooning modes using BOUT + + code", Physics of Plasmas 20, 052102 (2013) doi: 10.1063/1.4801006

T. Y. Xia and X. Q. Xu, Five-Field simulations of peeling-ballooning modes using BOUT++ code, accepted by Physics of Plasmas, 2013.

X. Q. Xu, P. W. Xi, A. Dimits, I. Joseph, M. V. Umansky et al. "Gyro-fluid and two-fluid theory and simulations of edge-localized-modes", Physics of Plasmas 20, 056113 (2013).

E. B. Hooper, C. Sovinec, R. Raman, "Co-injection of helicity and plasma in CHI simulations of NSTX, Workshop on Exploratory Topics in Plasma and Fusion Research (EPR), Madison, Wisconsin, August 5-8, 2014.

Kemp et al., Laser Plasma Interaction for Fast Ignition, invited review article, Nuclear Fusion 54, 054002 (2014).

L.C. Jarrott, A.Kemp et al, K and bremsstrahlung x-ray radiation backlighter sources from short pulse laser driven silver targets as a function of laser pre-pulse energy, Physics of Plasmas 21, 031211 (2014)

B. Cohen et al, A PIC-Fluid Algorithm for Multiscale Simulations of Laser-Plasma Interactions, IEEE transactions on Plasma Science 42, 5, 1335 (2014)

F. Perez, A.Kemp et al, "Deflection of MeV Electrons by Self-Generated Magnetic Fields in Intense Laser- Solid Interactions", PRL 111 (2013).

C. Bellei, L.Divol, A.Kemp et al, Fast ignition: Dependence of the ignition energy on source and target parameters for particle-in-cell-modelled energy and angular distributions of the fast electrons, Physics of Plasmas 20 052704 (2013).

Cohen, Marvin

S. Coh, L.Z. Tan, S.G. Louie, and M.L. Cohen, ?Theory of the Raman spectrum of rotated double-layer graphene,? Phys. Rev. B 88, 165431 (2013).

T. Bazhirov, S. Coh, S.G. Louie, and M.L. Cohen, ?Importance of oxygen octahedra tilts for the electron-phonon coupling in K-doped BaBiO3,? Phys. Rev. B 88, 224509 (2013).

Y. Sakai, G.D. Nguyen, R.B. Capaz, S. Coh, I.V. Pechenezhskiy, X. Hong, F. Wang, M.F. Crommie, S. Saito, S.G. Louie, and M.L. Cohen, ?Intermolecular interactions and substrate effects for an adamantine monolayer on a Au(111) surface,? Phys. Rev. B 88, 235407 (2013).

Q. Zhou, S. Coh, M.L. Cohen, S.G. Louie, and A. Zettl, ?Imprint of transition metal d orbitals on a graphene Dirac cone,? Phys. Rev. B 88, 235431 (2013).

T. Bazhirov, Y. Sakai, S. Saito, and M.L. Cohen, ?Electron-phonon coupling and superconductivity in Li-intercalated layered borocarbide compounds,? Phys. Rev. B 89, 045136 (2014).

G. Samsonidze, F.J. Ribeiro, M.L. Cohen, and S.G. Louie, ?Quasiparticle and optical properties of polythiophene-derived polymers,? Phys. Rev. B 90, 035123 (2014).

G. Samsonidze, M.L. Cohen, and S.G. Louie, ?First-principles study of quasiparticle energies of a bipolar molecule in a scanning tunneling microscope measurement,? Comp. Mat. Sci. 91, 187 (2014).

J.I. Mustafa, B.D. Malone, M.L. Cohen, and S.G. Louie, ?Band offsets in c-Si/Si- XII heterojunctions,? Solid State Comm. 191, 6 (2014).

Y. Chen, Y.Y. Sun, H. Wang, D. West, Y. Xie, J. Zhong, V. Meunier, M.L. Cohen, and S.B. Zhang, ?Carbon kagome lattice and orbital?frustration-induced metal- insulator transition for optoelectronic,? Phys. Rev. Lett. 113, 085501 (2014).

Cohen, Samuel

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

Colella, Phillip

Anshu Dubey, Brian Van Straalen, "Experiences from Software Engineering of Large Scale AMR Multiphysics Code Frameworks", Journal of Open Research Software 2(1):e7 Special Collection: Working towards Sustainable Software for Science: Practice and Experiences, July 9, 2014, doi: http://dx.doi.org/10.5334/jors.am

Sergi Molins, David Trebotich, Li Yang, Jonathan B. Ajo-Franklin, Terry J. Ligocki, Chaopeng Shen and Carl Steefel, « fewer authors "Pore-Scale Controls on Calcite Dissolution Rates from Flow-through Laboratory and Numerical Experiments", Environmental Science and Technology, May 27, 2014,

Daniel T. Graves, Phillip Colella, David Modiano, Jeffrey Johnson, Bjorn Sjogreen, Xinfeng Gao, "A Cartesian Grid Embedded Boundary Method for the Compressible Navier Stokes Equations", Communications in Applied Mathematics and Computational Science, December 23, 2013,

Dorf, M. A., R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale. "Simulation of neoclassical transport with the continuum gyrokinetic code COGENT." Physics of Plasmas (1994-present) 20, no. 1 (2013): 012513.

Dorf, M. A., R. H. Cohen, M. Dorr, T. Rognlien, J. Hittinger, J. Compton, P. Colella, D. Martin, and P. McCorquodale. "Numerical modelling of geodesic acoustic mode relaxation in a tokamak edge." Nuclear Fusion 53, no. 6 (2013): 063015.

Collins, William

Fisher, J. B., et al: Carbon cycle uncertainty in the Alaskan Arctic, Biogeosciences Discuss., 11, 2887-2932, doi:10.5194/bgd-11-2887-2014, 2014.

Holm, J.A., et al: Forest response to increased disturbance in the Central Amazon and comparison to Western Amazonian forests. Biogeoscience Discuss., 11, 7721-7773, 2014; DOI: 10.5194/bgd-11-7721-2014.

Pressel, K.G., et al: The Spatial Scale Dependence of Water Vapor Variability Inferred from Observations from a Very Tall Tower. J. Geophys. Res., 2014.

Buenning, N., D.C. Noone, J.T. Randerson, W.J. Riley, and C.J. Still (2014), The response of the 18O/16O composition of atmospheric CO2 to changes in environmental conditions. Journal of Geophysical Research-Biogeosciences, 119 (1), 55-79, DOI: 10.1002/2013JG002312

Calvin, K., M. Wise, L. Clarke, J. Edmonds, A. Jones, and A. Thomson (2014), Near-term limits to mitigation: Challenges arising from contrary mitigation effects from indirect land-use change and sulfur emissions. Energy Economics, 42, 233-239 DOI: 10.1016/j.eneco.2013.09.026.

Di Vittorio, A.V. and N.L.Miller (2014), Reducing the impact of model scale on simulated, gridded switchgrass yields. Environmental Modelling and Software, 51, 70-83; DOI: 10.1016/j.envsoft.2013.09.016.

Di Vittorio, A.V., R.I. Negron-Juurez, N. Higuchi, and J.Q. Chambers (2014). Tropical forest carbon balance: Effects of field- and satellite-based mortality regimes on the dynamics and the spatial structure of Central Amazon forest biomass, Environmental Research Letters, 9(3) 034010, doi:10.1088/1748-9326/9/3/034010.

Mishra, U., and W. J. Riley (2014), Active-layer thicknesses across Alaska: comparing observation-based estimates with CMIP5 Earth System Model Predictions, Soil Science Society of America Journal, doi:10.2136/sssaj2013.11.0484.

Williams I.N., W.J. Riley, M.S. Torn, S.C. Biraud, and M.L. Fischer (2014), Biases in regional carbon budgets from covariation of surface fluxes and weather in transport model inversions. Atmos. Chem. Phys., 14, 1571-1585; DOI:10.5194/acp-14-1571-2014.

Di Vittorio, A.V., et al, 2014: From land use to land cover: restoring the afforestation signal in a coupled integrated assessment - earth system model and the implications for CMIP5 RCP simulations, Biogeosciences Discussions, 11:7151-7188, doi: 10.5194/bgd-11-7151-2014.

Riley, W.J., and C. Shen (2014), Characterizing coarse-resolution watershed soil moisture heterogeneity using fine-scale simulations. Hydrology and Earth System Sciences, 18, 2463-2483; DOI: 10.5194/hess-18-2463-2014.

Riley, W. J., et al: Long residence times of rapidly decomposable soil organic matter: application of a multi-phase, multi-component, and vertically resolved model (BAMS1) to soil carbon dynamics, Geosci. Model Dev., 7, 1335-1355, doi:10.5194/gmd-7-1335-2014.

Tang, J.Y., and W.J. Riley, (2014), Technical Note: Simple formulations and solutions of the dual-phase diffusive transport for biogeochemical modeling. Biogeosciences, 11, 3721-3728; DOI: 10.5194/bg-11-3721-2014.

1.Bond, T., ?, S. Ghan , et al., 2013: ?Bounding the role of black carbon aerosol in the climate system: A scientific assessment.? J. Geophys. Res., 118, 1-173, doi: 10.1002/jgrd.50171.

2.Carpenter, I., R. Archibald, K.J. Evans,..., and M.A. Taylor 2013. ?Progress towards accelerating HOMME on hybrid multi-core systems.? Int. J. High Perf. Comp. Appl, August 2013 vol. 27 no. 3 335-347. doi: 10.1177/1094342012462751

3.Jia, J., ?, K.J. Evans, ?, and M.A. Taylor, 2013: ?A Spectral Deferred Correction Method Applied to the Shallow Water Equations on a Sphere.? Mon. Wea. Rev., 141, 3435?3449. doi: http:// dx.doi.org/10.1175/MWR-D-12-00048.1

4.Keyes, D., ?, C. Woodward, ? K.J. Evans ... et al., 2013: ?Multiphysics Simulations: Challenges and Opportunities.? Int. J. High Perf. Comp. Appl., 27:4-83, doi:10.177/1094342012462751.

5.Long, M.S., ?, R. C. Easter, ?, X. Liu, and S. J. Ghan, 2013: ?Implementation of the chemistry module MECCA (v2.5) in the modal aerosol version of the Community Atmosphere Model component (v3.6.33) of

the Community Earth System Model.? Geosci. Mod. Develop, 6, 255-262, doi:10.5194/gmd-6-255-2013.

6.Lucas, D. D., et al, 2013: ?Failure analysis of parameter-induced simulation crashes in climate models.? Geosci. Mod. Dev., 6, 1157-1171, doi:10.5194/gmd-6-1157-2013.

7.Myhre, G., ?, R.C. Easter, ?, S. J. Ghan, ?, K. Zhang, et al., 2013: ?Radiative forcing of the direct aerosol effect from AeroCom Phase II simulations.? Atmos. Chem. Phys., 13, 1853-1877, doi: 10.5194/acp-13-1853-2013.

8.Samset, B. H., ?, R. C. Easter, S. J. Ghan, ?, and K. Zhang, 2013: ?Black carbon vertical profiles strongly affect its radiative forcing uncertainty.? Atmos. Chem. Phys, 13, 2423-2434, doi: 10.5194/acp- 13-2423-2013.

9.Wan, H., P. J. Rasch, K. Zhang, et al, 2013: ?Numerical issues associated with compensating and competing processes in climate models: An example from ECHAM-HAM.? Geosci. Model Dev., 6, 861?874. doi:10.5194/gmdd-6-685-2013.

10.Zarzycki, C. M., C. Jablonowski, & M.A. Taylor. 2013. ?Using Variable Resolution Meshes to Model Tropical Cyclones in the Community Atmosphere Model.? Monthly Weather Review. doi: http://dx.doi.org/ 10.1175/MWR-D-13-00179.1

11.Guo, Z., M. Wang, Y. Qian, V. Larson, S. Ghan, M. Ovchinnikov, P. Bogenschutz, C. Zhao, G. Lin, and T. Zhou, 2014: A sensitivity study of cloud properties to CLUBB parameters in the single column Community Atmosphere Model (SCAM5), J. Adv. Model. Earth Sys., 6, doi: 10.1002/2014MS000315.

12.Suhas, E., and G. J. Zhang, 2014: "Evaluation of trigger functions for convective parameterization schemes using observations." J. Climate, doi: http://dx.doi.org/10.1175/JCLI-D-13-00718.1 (in press).

13.Wan, H., P. J. Rasch, K. Zhang, Y. Qian, H. Yan, and C. Zhao, 2014: An efficient method for discerning climate-relevant sensitivities in atmospheric general circulation models, Geosci. Model Dev. Discuss., 7, 2173-2216, doi:10.5194/gmdd-7-2173-2014.

14.Zarzycki, C.M., M.N. Levy, J.R. Overfelt, M.A. Taylor, C. Jablonowski, "Aquaplanet Experiments Using CAM's Variable Resolution Dynamical Core", J. Climate, 27, 5481?5503.doi: http://dx.doi.org/10.1175/JCLI-D-14-00004.1.

15.Zhang, K., H. Wan, X. Liu, S. J. Ghan, G. J. Kooperman, P.-L. Ma, and P. J. Rasch, 2014: "On the use of nudging for aerosol-climate model intercomparison studies", Atmos. Chem. Phys., 14, 8631-8645, doi:10.5194/acp-14-8631-2014.

Compo, Gil

Wang, X.L., Y. Feng, G.P. Compo, F.W. Zwiers, R.J. Allan, V.R. Swail, and P.D. Sardeshmukh, 2014: Is the storminess in the Twentieth Century Reanalysis really inconsistent with observations? A reply to the comment by Krueger et al. (2013b). Cli. Dyn., 42, 1113-1125, doi:10.1007/s00382-013-1828-3.

Neff, W., G.P. Compo, F. Martin Ralph, and M.D. Shupe, 2014: Continental heat anomalies and the extreme melting of the Greenland ice surface in 2012 and 1889. J. Geophys. Res., 119, 6520-6536, doi:10.1002/2014JD021470.

Sandeep, S., F. Stordal, P.D. Sardeshmukh, and G.P. Compo, 2014: Pacific Walker Circulation variability in coupled and uncoupled climate models. Cli. Dyn., 43, 103-117, doi:10.1007/s00382-014-2135-3.

Smith, C.A., G.P. Compo, and D.K. Hooper, 2014: Web-based Reanalysis Intercomparison Tools (WRIT) for analysis and comparison of reanalyses and other datasets. Bull. Amer. Met. Soc., in press, doi:10.1175/BAMS-D-13-00192.1.

Müller, W.A., D. Matei, M. Bersch, J.H. Jungclaus, H. Haak, K. Lohmann, G.P. Compo, P.D. Sardeshmukh, and J. Marotzke, 2014: A twentieth-century reanalysis forced ocean model to reconstruct the North Atlantic climate variation during the 1920s. Cli. Dyn., in press, doi:10.1007/s00382-014-2267-5.

Condron, Alan

Hill, J. & Condron, A., 2014, Subtropical iceberg scours and meltwater routing in the western North Atlantic, Nature Geoscience, In press (due for publication in early October 2014).

Cooper, Valentino

1. V. R. Cooper, S. S. A. Seo, S. Lee, J. S. Kim, S. Okamoto and H. N. Lee Transparent conducting oxides: A ä-doped superlattice approach Sci. Rep. 4, 6021 (2014)

2. B. K. Voas, T.-M. Usher, X. Liu, J. L. Jones, X. Tan, V. R. Cooper and S. P. Beckman Special quasirandom structures to study the (K0.5Na0.5)NbO3 random alloy Phys. Rev. B 90, 024105 (2014)

3. F. W. Averill, J. R. Morris and V. R. Cooper Theoretical studies of the effects of Th and Ce additions to microstructural stability in Ir Phil. Mag. 94, 991 (2014)

4. S. Calder, G.-X Cao, S. Okamoto, J. W. Kim, V. R. Cooper, Z. Gai, B. C. Sales, M. D. Lumsden, D. Mandrus and A. D. Christianson Jeff=1/2 Mott spin-orbit insulating state close to the cubic limit in Ca4IrO6 Phys. Rev. B 89, 081104 (R) (2014)

5. N. Sivadas, H. Dixit, V. R. Cooper and D. Xiao Thickness dependent carrier density at the surface of SrTiO3 (111) slabs Phy. Rev. B 89, 075303 (2014)

6. Y. Ihm, V. R. Cooper, N. C. Gallego, C. I. Contescu and J. R. Morris Microstructure-dependent gas adsorption: Accurate predictions of methane uptake in nanoporous carbons J. Chem. Theory Comput. 10, 1 (2014)

Coughlin, Katie

1. Coughlin, K., A. Murthi and J. Eto (2014), Multi-scale analysis of wind power and load time series data, Renewable Energy, 68, pp.494-504. DOI: 10.1016/j.renene.2014.02.011

Cowan, Benjamin

E. A. Peralta, K. Soong, R. J. England, E. R. Colby, Z. Wu, B. Montazeri, C. McGuinness, J. McNeur, K. J. Leedle, D. Walz, E. Sozer, B. Cowan, B. Schwartz, G. Travish, and R. L. Byer, "Demonstration of Electron Acceleration in a Laser-Driven Dielectric Micro-Structure," Nature 503, 91 (2013).

Crivelli, Silvia

1. G. Khoury, A. Liwo, F. Khatib, H. Zhou, G. Chopra, J. Bacardit, L. Bortot, A.C. Delbum, X. Deng, R. Faccioli, Y. He, P. Krupa, J. Li, M. Mozolewska, D. Baker, J. Cheng, C. Floudas, C. Keasar, M. Levitt, Z. Popović, H. Scheraga, J. Skolnick, S. Crivelli & Foldit Players (2013). WeFold: A Coopetition for Protein Structure Prediction. Proteins: Structure, Function, and Bioinformatics, 2014; 82(9): 1850-1868, doi: 10.1002/prot.24538.

2. S. Crivelli, R. Dooley, R. Holmes, S. Mock, and The WeFold Community. Creating a Gateway that Enables Large-Scale Science Coopetition. Accepted for publication in Concurrency and Computation: Practice and Experience, 2014. DOI: 10.1002/cpe.3270.

Cseke, Leland

Peter E. Larsen, Avinash Sreedasyam Geetika Trivedi, Shalaka Desai, Yang Dai, Leland J. Cseke, Frank R. Collart. Multi-omics approach to identify molecular mechanisms of plant-fungus mycorrhizal interaction, BMC Systems Biology, (Submitted).

Peter E Larsen, Leland J Cseke, R M Miller, Frank R Collart. Modeling forest ecosystem responses to elevated carbon dioxide and ozone using artificial neural networks. Journal of Theoretical Biology. Published online.

Cummings, Peter

J. Leobardo Bañuelos, G. Feng, P. F. Fulvio, S. Li, G. Rother, N. Arend, A. Faraone, S. Dai, P. T. Cummings, D. J. Wesolowski, "The Influence of a Hierarchical Porous Carbon Network on the Coherent Dynamics of a Nanoconfined Room Temperature Ionic Liquid: A Neutron Spin Echo and Atomistic Simulation Investigation", Carbon, 2014, 78, 415-427.

S. Li, G. Feng, P. T. Cummings, "Interfaces of Dicationic Ionic Liquids and Graphene: A Molecular Dynamics Simulation Study", J. Phys.: Condens. Matter, 2014, 26 (28), 284106.

S. Li, P. Zhang, P. F. Fulvio, P. C. Hillesheim, G. Feng, S. Dai, P. T. Cummings, "Enhanced Performance of Dicationic Ionic Liquid Electrolytes by Organic Solvents", J. Phys.: Condens. Matter, 2014, 26 (28), 284105.

K. L Van Aken, J. K McDonough, S. Li, G. Feng, S. M. Chathoth, E. Mamontov, P. F Fulvio, P. T Cummings, S. Dai, Y. Gogotsi, "Effect of cation on diffusion coefficient of ionic liquids at onion-like carbon electrodes",J. Phys.: Condens. Matter, 2014, 26 (28), 284104.

G. Feng and P. T. Cummings, "Integrated Experimental and Computational Studies of Energy-Relevant Interfaces", Phys. Procedia, 2014, 53, 3238.

S. Li, K. L. Van Aken, J. K. McDonough, G. Feng, Y. Gogotsi, P. T. Cummings, "The Electrical Double Layer of Dicationic Ionic Liquids at Onion-Like Carbon Surface", J. Phys. Chem. C, 2014, 118 (8), 3901-3909.

J. Leobardo Bañuelos, G. Feng, P. F. Fulvio, S. Li, G. Rother, S. Dai, P. Cummings, D. J. Wesolowski, "Densification of Ionic Liquid Molecules within a Hierarchical Nanoporous Carbon Structure Revealed by Small-Angle Scattering and Molecular Dynamics Simulation", Chem. Mater., 2014, 26 (2), 11441153.

A. Uysal, H. Zhou, G. Feng, S. Soo Lee, S. Li, P. Fenter, P. T. Cummings, P. F. Fulvio, S. Dai, J. McDonough, Y. Gogotsi, "Structural Origins of Potential Dependent Hysteresis at the Electrified Graphene/Ionic Liquid Interface", J. Phys. Chem. C, 2014, 118 (1), 569574.

J. M. Black, G. Feng, P. F. Fulvio, P. C. Hillesheim, S. Dai, Y. Gogotsi, P. T. Cummings, S. V. Kalinin, and N. Balke, "Strain-based in situ study of anion and cation insertion into porous carbon electrodes with different pore sizes", Adv. Energy Mater., 2014, 4 (3), 1300683.

J. M. Black, D. Walters, A. Labuda, G. Feng, P. C. Hillesheim, S. Dai, P. T. Cummings, S. V. Kalinin, R. Proksch, and N. Balke, "Bias-dependent molecular-level structure of electrical double layer in ionic liquid on graphite", Nano Lett., 2013, 13 (12), 59545960.

G. Feng, S. Li, V. Presser, and P. T. Cummings, "Molecular Insights into Carbon Supercapacitors Based on Room Temperature Ionic Liquids", The J. Phys. Chem. Lett., 2013, 4 (19), 33673376.

W. R. French, A. K. Pervaje, A. P. Santos, C. R. Iacovella, and P. T. Cummings, "Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing", J. Chem. Theory Comput., 2013, 9 (12), 5558-5566.

S. Guo, T. C. Moore, C. R. Iacovella, L. A. Strickland, and C. McCabe, "Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry", J. Chem. Theory Comput., 2013, 9(11), 5116-5126.

Curet-Arana, Maria

1. Y. Santiago-Rodríguez, J.A. Herron, M.C. Curet-Arana, M. Mavrikakis, Atomic and Molecular Adsorption on Au(111)", Surface Science, 2012, 627, 57-69. Accepted on April 22, 2014.

Y. Santiago-Rodríguez, J.A. Herron, M.C. Curet-Arana, M. Mavrikakis, Atomic and Molecular Adsorption on Au(111)", Surface Science, 2014, 627, 57-69. DOI: 10.1016/j.susc.2014.04.012

Cummings, Peter

 

Curfman Mcinnes, Lois

May, Brown, Le Pourhiet, "pTatin3d: High-performance methods for long-term lithospheric dynamics", to appear in SC14.

McInnes, Smith, Zhang, Mills, "Hierarchical Krylov and nested Krylov methods for extreme-scale computing", Parallel Computing, 40:1, p17-31, 2014.

Daggett, Valerie

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 Engineering, Design and Selection (in press)

Bromley, D., Rysavy, S. J., Su, R., Toofanny, R. D., Schmidlin, T., Daggett, V. DIVE: a data intensive visualization engine. Bioinformatics, 30: 593-595, 2014

Rysavy, S. J., Bromley, D., Daggett, V. DIVE: A graph-based visual analytics framework for big data. IEEE Computer Graphics and Applications: Visual Analytics for Biological Data, March/April: 26-37 (2014).

Rysavy, S. J., Beck, D. A. C., Daggett, V. Dynameomics: Data-driven method and models for utilizing large-scale protein structure repositories for improving fragment-based loop prediction. Protein Science (in press).

Chen, W., van der Kamp, M. W., Daggett, V. Structural and dynamics properties of the human prion protein. Biophysical Journal, 106:1152-1163 (2014).

Merkley, E.D., Rysavy, S. J., Kahraman, A., Hafen, R. P., Daggett, V., Adkins, J. N. Distance restraints from crosslinking mass spectrometry: Mining a molecular dynamics simulation database to evaluate lysine-lysine distances. Protein Science, 23:747-759 (2014).

Davidson, Ronald

1. 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 Channelling, manuscript submitted to PRL (2014).

2. E. V. Belova, N. N. Gorelenkov, N. A. Crocker, et al., Numerical Study of Neutral-beam-driven Global Alfven Eigenmodes and Compressional Alfven Eigenmodes in NSTX H-mode Discharge, manuscript submitted to Physics of Plasmas (2014).

Demmel, James

Paper: A massively parallel tensor contraction framework for coupled-cluster computations Journal of Parallel and Distributed Computing, June 2014. Edgar Solomonik, Devin Matthews, Jeff R. Hammond, John F. Stanton, and James Demmel.

Denlinger, Jonathan

Deshmukh, Sanket

1. Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan, "Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly(N-isopropylacrylamide)", MRS 2013 Fall Meeting.

2. Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, and Subramanian K.R.S. Sankaranarayanan, "Effect of Methanol/Water Mixtures on the Lower Critical Solution Temperature of Poly(N-isopropylacrylamide)", MRS 2013 Fall Proceeding.

Detmold, William

Lambda_b -> p l nu form factors from lattice QCD with static b quarks William Detmold, C.-J. David Lin, Stefan Meinel, Matthew Wingate Phys.Rev. D88 (2013) 1, 014512

Flavor physics with Lambda_b baryons Stefan Meinel PoS LATTICE2013 (2014) 024

Devanathan, Ram

W. Jiang, R. Devanathan, C. J. Sundgren, M. Ishimaru, K. Sato, T. Varga, S. Manandhar, and A. Benyagoub. "Ion tracks and microstructures in barium titanate irradiated with swift heavy ions: A combined experimental and computational study." Acta Materialia 61, no. 20 (2013): 7904-7916. DOI: 10.1016/j.actamat.2013.09.029

Devereaux, Thomas

Y. Wang, C.J. Jia, B. Moritz, and T.P. Devereaux, "Real-space visualization of remnant Mott gap and magnon excitations," Physical Review Letters 112, 156402 (2014)

C.J. Jia, E. A. Nowadnick, K. Wohlfeld, Y. F. Kung, C.-C. Chen, S. Johnston, T. Tohyama, B. Moritz, and T. P. Devereaux, "Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering," Nature Communications 5, 3314 (2014)

Y. Ding, C.-C. Chen, Q. S. Zeng, H.-S. Kim, M. J. Han, M. Balasubramanian, R. Gordon, F. F. Li, L. G. Bai, D. Popov, S. M. Heald, T. Gog, H.-K. Mao, M. van Veenendaal, "Novel high-pressure monoclinic metallic phase of V2O3," Physical Review Letters 112, 056401 (2014)

W. S. Lee, J. J. Lee, E. A. Nowadnick, W. Tabis, S. W. Huang, V.N. Strocov, E. M. Motoyama, G. Yu, B. Moritz, M. Greven, T. Schmitt, Z. X. Shen, T. P. Devereaux, "Asymmetry of collective excitations in electron and hole doped cuprate superconductors," arXiv:1308.4740 [cond-mat.supr-con] (Accepted for publication in Nature Physics)

Krzysztof Wohlfeld, Cheng-Chien Chen, Michel van Veenendaal, and Thomas P. Devereaux, "Spin chain in magnetic field: limitations of the large-N mean-field theory" (Accepted for publication in Acta Physica Polonica A)

Ding, Hepeng

Dippolito, Daniel

Donzis, Diego

1. D. A. Donzis, and K. Aditya, "Asynchronous finite-difference schemes for partial differential equations'', Journal of Computational Physics (2014)

2. K. Aditya, D. A. Donzis, and T. Hoefler, "Asynchronous PDE Solver for Computing at Extreme Scales'', High Performance Computing, Networking, Storage and Analysis - SC (2013)

Dorland, William

M. Landreman et al, Comparison of particle trajectories and collision operators for collisional transport in nonaxisymmetric plasmas, Physics of Plasmas 21, 042503 (2014).

J. M. TenBarge, W. Daughton, H. Karimabadi, G. G. Howes, W. Dorland, Collisionless reconnection in the large guide field regime: Gyrokinetic versus particle-in-cell simulations, Physics of Plasmas, 21, 020708 (2014).

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

J. T. Dahlin, J. F. Drake and M. Swisdak, The mechanisms of electron heating and acceleration during magnetic reconnection, Phys. Plasmas 21, 092304, 2014.

J. F. Drake, M. Swisdak and R. Fermo, The power-law spectra of energetic particles during multi-island magnetic reconnection, ApJ Lett. 763, L5, 2013.

M. Swisdak, J. F. Drake and M. Opher, A porous, layered heliopause, ApJ Lett. 774, L8, 2013.

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. 41, 3710, 2014.

T. C. Li, J. F. Drake and M. Swisdak, Dynamics of double layers, ion acceleration and heat flux suppression in solar flares, ApJ 793, 7, 2014.

J. M. TenBarge, G. G. Howes, W. Dorland, G. W. Hammett, An oscillating Langevin antenna for driving plasma turbulence simulations, Computer Physics Communications, 185, p. 578 (2014).

A. Kanekar, A. A. Schekochihin, W. Dorland, N. F. Loureiro, Fluctuation-dissipation relations for a plasma- kinetic Langevin equation, to appear in JPP (2014).

G. Wilkie, I. Abel, E. Highcock, W. Dorland, Validating modeling assumptions of alpha particles in electrostatic turbulence, to appear in JPP (2014).

K. D. Nielson, G. G. Howes, W. Dorland, Alfven wave collisions, the fundamental building block of plasma turbulence. II. Numerical solution, Physics of Plasmas, 20, 072303 (2013).

Edwards, Robert

"Signal/noise enhancement strategies for stochastically estimated correlation functions", W. Detmold, M. Endres, Phys. Rev. D90, 034503, 2014.

"Excited spectroscopy of mesons containing charm quarks from lattice QCD", G. Moir, M. Peardon, S. Ryan, C.E. Thomas, L. Liu, arXiv:1312.1361.

"Nuclear Physics Review", Andr� Walker-Loud, Jan. 2014, arXiv:1401.8259, published in PoS LATTICE2013 (2014) 013.

"Extended hadron and two-hadron operators of definite momentum for spectrum calculations in lattice QCD", C. Morningstar, J. Bulava, B. Fahy, J. Foley, Y.C. Jhang, K.J. Juge, D. Lenkner, C.H. Wong, Phys.Rev. D88 (2013) 1, 014511, arXiv:1303.6816.

"A Framework for Lattice QCD Calculations on GPUs", F. Winter, M.A. Clark, R.G. Edwards, B. Joo, International Parallel and Distributed Processing Symposium (IPDPS) 2014.

"An accurate determination of octet baryon sigma terms", Xiu-Lei Ren, Li-Sheng Geng, Jie Meng, and U. Stellenbosch, Apr 2014, arXiv:1404.4799.

"The nucleon mass and pion-nucleon sigma term from a chiral analysis of Nf=2+1 lattice QCD world data", L. Alvarez-Ruso, T. Ledwig, M.J. Vicente Vacas, J. Martin-Camalich, Feb. 2014. Int.J.Mod.Phys.Conf.Ser. 26 (2014), 1460089.

"On finite volume effects in the chiral extrapolation of baryon masses", M.F.M. Lutz, R. Bavontaweepanya, C. Kobdaj, K. Schwarz, Phys.Rev. D90 (2014) 054505, arXiv:1401.7805.

"Baryon chiral perturbation theory with Wilson fermions up to O(a2) and discretization effects of latest nf=2+1 LQCD octet baryon masses", Xiu-Lei. Ren, Li-Sheng Geng, Jie Meng, Eur.Phys.J. C74 (2014) 2754, arXiv:1311.7234.

"Lowest-lying octet baryon masses in covariant baryon chiral perturbation theory", Xiu-Lei Ren, Lisheng Geng, Jie Meng, Hiroshi Toki, Int.J.Mod.Phys.Conf.Ser. 26 (2014) 1460068, arXiv:1309.3380.

Elster, Charlotte

The Coulomb Problem in Momentum Space without Screening, N.J. Upadhyay, V. Eremenko, L. Hlophe, F.M. Nunes, Ch. Elster, G. Arbanas, J.E. Escher, I.J. Thompson, Phys. Rev. C90, 014614 (2014).

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, to appear in Comp. Phys. Comm. Separable Representation of Proton-Nucleus Optical Potentials, L.~Hlophe, V. Eremenko, Ch. Elster, F.M. Nunes, G. Arbanas, J.E. Escher, I.J. Thompson, arXiv:1409.4012, submitted to Physical Review C.

Fanfarillo, Alessandro

Fanfarillo, A., Burnus, T., Filippone, S., Cardellini, V., Nagle, D., and Rouson, D. W. I. (2014) "OpenCoarrays: open-source transport layers supporting coarray Fortran compilers", PGAS 2014, accepted.

Fang, Huazhi

1) H. Z. Fang, S. L. Shang, Y. Wang, Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei and G. F. Wang, "First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques", Journal of Applied Physics,115 (2014) 043501. http://dx.doi.org/10.1063/1.4861380 (highlighted on journal cover)

2) S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, and Z. K. Liu, "Vacancy mechanism of oxygen diffusivity in bcc Fe: A first- principles study", Corros. Sci. 83 (2014) 94-102. http://dx.doi.org/10.1016/j.corsci.2014.02.009

3) S. L. Shang, Y. Wang, W. Y. Wang, H. Z. Fang, and Z. K. Liu, "Low energy structures of lithium-ion battery materials Li(MnxNixCo1-2x)O2 revealed by first-principles calculations", Appl. Phys. Lett. 103 (2013) 053903. http://dx.doi.org/10.1063/1.4817763

Fast, Jerome

K+ hydration in a low-energy 2-dimensional wetting layer on the basal surface of muscovite, P. J. Feibelman, J. Chem. Phys. 139, 074705(2013).

K+-hydration in a low-energy two-dimensional wetting layer on the basal surface of muscovite, J. Chem. Phys. 139, 074705 (2013)

Sebastien Kerisit, Eric J Bylaska, Andrew R Felmy (2013)"Water and carbon dioxide adsorption at olivine surfaces", Chemical Geology, 359, 81-89

Eric J Bylaska, Jonathan Q Weare, John H Weare (2013) "Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations", Journal of Chemical Physics, 139, 074114

J. Autschbach, N. Govind, R. Atta-Fynn, E.J. Bylaska, J.H. Weare, and W.A. de Jong (2014) "Computational tools for predictive modeling of properties in complex actinide systems" in Computational Methods in Lanthanide and Actinide Chemistry, Ed. M. Dolg, Wiley

J.H. Weare, Y. Chen, E.J. Bylaska (2014) "1st Principle Estimation of Geochemically Important Transition Metal Oxide Properties: Structure and Dynamics of Bulk, Surface and the Mineral/Aqueous Fluid Interface" in Molecular Modeling of Geochemical Reactions: An Introduction, Ed. J. Kubicki, Wiley (submitted September 2014).

Fernandez, Rodrigo

Title: Red or blue? A potential kilonova imprint of the delay until black hole formation following a neutron star merger Authors: Brian Metzger, Rodrigo Fernandez Journal: Monthly Notices of the Royal Astronomical Society, Vol. 441, Page 3444, arXiv:1402.4803

Finsterle, Stefan

Pau, G.S.H., Y. Zhang, S. Finsterle, H. Wainwright, and J. Birkholzer, Reduced order modeling in iTOUGH2, Computers & Geosciences, doi:10.1016/j.cageo.2013.08.008, 65, 118126, 2014.

Commer, M., M.B. Kowalsky, J. Doetsch, G. Newman, and S. Finsterle, MPiTOUGH2: A parallel parameter estimation framework for hydrological and hydrogeophysical applications, Computers & Geosciences, 65, 127135, doi:10.1016/j.cageo.2013.06.011, 2014.

Finsterle, S., E.L. Sonnenthal, and N. Spycher, Advances in subsurface modeling: The TOUGH suite of simulators, Computers & Geosciences, doi: 10.1016/j.cageo.2013.06.009, 65, 212, 2014.

Fleming, Graham

1. H. Dong, I.S. Ryu, and G.R. Fleming, Mechanism in Two-Color Three-Pulse Photon Echo of a Binary System. J. Phys. Chem. B, 117, 16416-16421(2013)

2. H. Dong and G.R. Fleming. Inhomogeneous Broadening Induced Long-Lived Integrated Two-Color Coherence Photon Echo Signal. J. Phys. Chem. B, 118, 8956-8961(2014)

3. D. M. Monahan, L.V. Whaley-Mayda, A. Ishizaki, G. R. Fleming, Ultrafast Phenomena XIX: Proceedings of the 19th International Conference, in press (2014)

Freeman, Arthur

Long-Hua Li, Oleg Y. Kontsevoi, and Arthur J. Freeman, "Electronic and Optical Excitation of the PTB7 Crystal: First-principles GW-BSE calculations", Physical Review B (submitted).

Giancarlo Trimarchi, Xiuwen Zhang, Arthur J. Freeman, and Alex Zunger, "Structurally unstable AIIIBiO3 perovskites are predicted to be topological insulators but their stable structural forms are trivial band insulators", Physical Review Letters (submitted)

Masatoshi Onoue, Giancarlo Trimarchi, Arthur J. Freeman, Marc Matsen, "Designing magnetic alloys based on Fe0.65Ni0.35 invar with 3d transition metal additions for smart susceptors applications Journal of Applied Physics (submitted)

Freericks, James

1.Wen Shen, A.F. Kemper, T.P. Devereaux and J.K. Freericks, Exact solution for high harmonic generation and the response to an AC driving field for a charge density wave insulator, Accepted for publication in Phys. Rev. B.

2.A.F. Kemper, M.A. Sentef, B. Moritz, J.K. Freericks and T.P. Devereaux, Effect of dynamical spectral weight distribution on effective interactions in time-resolved spectroscopy, Phys. Rev. B 90, 075126 (2014).

3.J.K. Freericks, K. Najafi, A.F. Kemper and T.P. Devereaux, Non-equilibrium sum rules for the Holstein model, Conference Proceedings for FEIS 2013, arXiv:1403.5604.

4.Wen Shen, Yizhi Ge, A. Y. Liu, H. R. Krishnamurthy, T. P. Devereaux, and J. K. Freericks, Non- equilibrium "melting" of a charge density wave insulator via an ultrafast laser pulse, Phys. Rev. Lett. 112, (2014).

5.Wen Shen, T. P. Devereaux, and J. K. Freericks Exact solution for Bloch oscillations of a simple charge-density-wave insulator, Phys. Rev. B 89, 235129, (2014).

6.Michael Sentef, A.F. Kemper, B. Moritz, and T.P. Devereaux, Examining electron-boson coupling using time-resolved spectroscopy, Phys. Rev. X 3, 041033 (2013)

Lester, William

D. E. Edwards, D. Y. Zubarev, A. Packard, W.A. Lester, Jr., and M. Frenklach, "Interval prediction of molecular properties in parameterized quantum chemistry," Physical Review Letters 112, 253003 (2014)

D. E. Edwards, D. Y. Zubarev,W.A. Lester, Jr., and M. Frenklach, "Pathways to soot oxidation: Reaction of OH with phenanthrene radicals," Journal of Physical Chemistry A (2014), DOI 10.1021/jp5033178.

V. Kislov, R. Singh, D. E. Edwards, A. Mebel, and M. Frenklach, "Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study," Proceedings of the Combustion Institute 35 (2015), DOI 10.1016/j.proci.2014.06.135.

Fridlind, Ann

Ovchinnikov, M., A.S. Ackerman, A. Avramov, A. Cheng, J. Fan, A.M. Fridlind, S. Ghan, J. Harrington, C. Hoose, A. Korolev, G.M. McFarquhar, H. Morrison, M. Paukert, J. Savre, B.J. Shipway, M.D. Shupe, A. Solomon, and K. Sulia, 2014: Intercomparison of large-eddy simulations of Arctic mixed-phase clouds: Importance of ice size distribution assumptions. J. Adv. Model. Earth Syst., 6, no. 1, 223-248, doi:10.1002/2013MS000282.

Petch, J., A. Hill, L. Davies, A. Fridlind, C. Jakob, Y. Lin, S. Xie, and P. Zhu, 2014: Evaluation of intercomparisons of four different types of model simulating TWP-ICE. Q. J. R. Meteorol. Soc., 140, 826- 837, doi:10.1002/qj.2192.

Van der Dussen, J.J., S.R. de Roode, A.S. Ackerman, P.N. Blossey, C.S. Bretherton, M.J. Kurowski, A.P. Lock, R.A.J. Neggers, I. Sandu, and A.P. Siebesma, 2013: The GASS/EUCLIPSE model intercomparison of the stratocumulus transition as observed during ASTEX: LES results. J. Adv. Model. Earth Syst., 5, 483- 499, doi:10.1002/10.1002/jame.20033.

Rio, C., J.-Y. Grandpeix, F. Hourdin, F. Guichard, F. Couvreux, J.-P. Lafore, A. Fridlind, A. Mrowiec, S. Bony, N. Rochetin, R. Roehrig, A. Idelkadi, M.-P. Lefebvre, and I. Musat, 2013: Control of deep convection by sub-cloud lifting processes: The ALP closure in the LMDZ5B general circulation model. Clim. Dyn., 40, 2271-2292, doi:10.1007/s00382-012-1506-x.

Friedman, Alex

Alex Friedman, Ronald H. Cohen, David P. Grote, Steven M. Lund, William M. Sharp, Jean-Luc Vay, Irving Haber, and Rami A. Kishek, "Computational Methods in the Warp Code Framework for Kinetic Simulations of Particle Beams and Plasmas," IEEE Transactions on Plasma Science Vol. 42 No. 5, p. 1321 (May 2014).

D.P. Grote, A. Friedman, W.M. Sharp, "Simulations of ion beams for NDCX-II," Nucl. Instr. and Meth. A, Vol. 733, Jan. 2014, http://dx.doi.org/10.1016/j.nima.2013.05.083.

W.M. Sharp, A. Friedman, D.P. Grote, R.H. Cohen, S.M. Lund, J.-L. Vay, W.L. Waldron, "Alternate operating scenarios for NDCX-II," Nucl. Instr. and Meth. A, Volume 733, Jan. 2014, Pp. 147�152; http://dx.doi.org/10.1016/j.nima.2013.05.081

Fu, Guoyong

Y. Chen, S. E. Parker, W. Wan and R. Bravenec,"Benchmarking gyrokinetic simulations in a toroidal flux-tube", Phys. Plasmas 20 , 092511 (2013)

F. Wang; G. Y. Fu; J. A. Breslau et al., "Linear stability and nonlinear dynamics of the fishbone mode in spherical tokamak", Phys. Plasmas 20, 102506 (2013)

Fujikawa, Brian

Oxidation of ethane to ethanol by N2O in a metalorganic framework with coordinatively unsaturated iron(II) sites, Nature Chemistry, 6,590595, 2014.

A Hafnium-based MetalOrganic Framework as an Efficient and Multi-functional Catalyst for Facile CO2 Fixation and Regioselective and Enantioretentive Epoxide Activation, J. Am. Chem. Soc. accepted. Sept 2014.

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations, J. Phys. Chem. C, 118, 1223012240,2014.

Harnessing redox activity for the formation of uranium tris(imido) compounds, Nature Chemistry, 6, 919926, 2014.

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in MetalOrganic Frameworks with Exposed Divalent Metal Cations, J. Am. Chem. Soc., 136, 10752-10761, 2014.

Gagliardi, Laura

Nickolas H. Anderson, Samuel O. Odoh,Yiyi Yao, Ursula J. Williams, Brian A. Schaefer, John J. Kiernicki, Andrew J. Lewis, Mitchell D. Goshert, Phillip E. Fanwick, Eric J. Schelter, Justin R. Walensky, Laura Gagliardi& Suzanne C. Bart, Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications, J. Phys. Chem. C, accepted. 2014.

Galli, Giulia

Perovskites for Solar Thermoelectric Applications: a First Principle Study of CH3NH3AI3 (A=Pb and Sn), Y.He and G. Galli, Chem. Mat. 2014 (accepted).

Nanostructured Clathrate Phonon Glasses: Beyond the Rattling Concept, Y.He and G.Galli, Nanoletters 14, 2920 (2014).

Germanium nanoparticles with non-diamond core structures for solar energy conversion, M. Voros, S. Wippermann, B. Somogyi, A. Gali, D. Rocca, G. Galli, and G. Zimanyi, J.Mater. Chem. A 2, 9820 (2014)

The refractive index and electronic gap of water and ice increase with increasing pressure, D.Pan, Q.Wan and G.Galli, Nature Comm. 5, 3919(2014)

Si-Based Earth Abundant Clathrates for Solar Energy Conversion, Y. He, F. Sui, S. M. Kauzlarich and G. Galli, Energy and Environmental Science Comm. 7, 2386 (2014).

Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: a First Principles Study, Y.Ping, and G.Galli, J. Phys, Chem. C 118, 6019 (2014).

Gandolfi, Stefano

Sascha Hoinka, Marcus Lingham, Kristian Fenech, Hui Hu, Chris J. Vale, Joaquín E. Drut, Stefano Gandolfi, "Precise determination of the structure factor and contact in a unitary Fermi gas", Phys. Rev. Lett. 110, 055305 (2013).

G. Shen, S. Gandolfi, S. Reddy, J. Carlson, "Spin Response and Neutrino Emissivity of Dense Neutron Matter", Phys. Rev. C 87, 025802 (2013).

D. Lonardoni, S. Gandolfi, F. Pederiva, "Effects of the two-body and three-body hyperon-nucleon interactions in Lambda hypernuclei", Phys. Rev. C 87, 041303(R) (2013).

Pieter Maris, James P. Vary, S. Gandolfi, J. Carlson, Steven C. Pieper, "Properties of trapped neutrons interacting with realistic nuclear Hamiltonians", Phys. Rev. C 87, 054318 (2013).

A. Gezerlis, I. Tews, E. Epelbaum, S. Gandolfi, K. Hebeler, A. Nogga, A. Schwenk, "Quantum Monte Carlo Calculations with Chiral Effective Field Theory Interactions", Phys. Rev. Lett. 111, 032501 (2013).

Scott Bogner, Aurel Bulgac, Joseph A. Carlson, Jonathan Engel, George Fann, Richard J. Furnstahl, Stefano Gandolfi, Gaute Hagen, Mihai Horoi, Calvin W. Johnson, Markus Kortelainen, Ewing Lusk, Pieter Maris, Hai Ah Nam, Petr Navratil, Witold Nazarewicz, Esmond G. Ng, Gustavo P.A. Nobre, Erich Ormand, Thomas Papenbrock, Junchen Pei, Steven C. Pieper, Sofia Quaglioni, Kenneth J. Roche, Jason Sarich, Nicolas Schunck, Masha Sosonkina, Jun Terasaki, Ian J. Thompson, James P. Vary, Stefan M. Wild, "Computational Nuclear Quantum Many-Body Problem: The UNEDF Project", Comp. Phys. Comm. 184, 2235 (2013).

A. Lovato, S. Gandolfi, Ralph Butler, J. Carlson, Ewing Lusk, Steven C. Pieper, R. Schiavilla, "Charge form factor and sum rules of electromagnetic response functions in 12C", Phys. Rev. Lett. 111, 092501 (2013).

D. Lonardoni, F. Pederiva, S. Gandolfi, "Accurate determination of the interaction between Lambda hyperons and nucleons from Auxiliary Field Diffusion Monte Carlo calculations", Phys. Rev. C 89, 014314 (2014).

G. Hagen, T. Papenbrock, A. Ekstrom, K. A. Wendt, G. Baardsen, S. Gandolfi, M. Hjorth-Jensen, C. J. Horowitz, "Coupled-cluster calculations of nucleonic matter", Phys. Rev. C 89, 014319 (2014).

S. Gandolfi, J. Carlson, S. Reddy, A. W. Steiner, R. B. Wiringa, "The equation of state of neutron matter, symmetry energy, and neutron star structure", Eur. Phys. J. A 50, 10 (2014).

Alessandro Lovato, Omar Benhar, Stefano Gandolfi, Cristina Losa, "Neutral current interactions of low-energy neutrinos in dense neutron matter", Phys. Rev. C, 89, 025804 (2014).

A. Lovato, S. Gandolfi, J. Carlson, Steven C. Pieper, R. Schiavilla, "Neutral weak current two-body contributions in inclusive scattering from 12C", Phys. Rev. Lett. 112, 182502 (2014).

J. Carlson, S. Gandolfi, "Predicting energies of small clusters from the inhomogeneous unitary Fermi gas", Phys. Rev. A 90, 011601(R) (2014).

Ganesh, Panchapakesan

1."Understanding the interactions between oxygen vacancies at SrTiO3 (001) surfaces", H. Zhuang, P. Ganesh, Valentino Cooper, Haixuan Xu and Paul R. C. Kent, Phys. Rev. B, 90, 064106 (2014)

2. "Spin resolved self doping tunes the half-metallicity of AlN nanoribbons", Alejandro Lopez-Bezanilla, P. Ganesh, Paul R. C. Kent and Bobby G. Sumpter , Nano Research, 7, 63 (2014)

3."Understanding the origin of high-rate intercalation pseudocapacitance in Nb2O5 crystals", Andrew A. Lubimtsev, Paul R. C. Kent, B. G. Sumpter, P. Ganesh, J. Mat. Chem. A, 1, 14951 (2013)

Gatica, Silvina

Geddes, Cameron

L.-L. Yu, E. Esarey, C. B. Schroeder, J.-L. Vay, C. Benedetti, C. G. R. Geddes, M. Chen, and W. P. Leemans, Two-Color Laser-Ionization Injection Phys. Rev. Lett. 112, 125001 (2014).

E. Cormier-Michel, V. H. Ranjbar, D. L. Bruhwiler, J. R. Cary, M. Chen, C. G. R. Geddes, G. R. Plateau, N. H. Matlis, and W. P. Leemans, "Design principles for high quality electron beams via colliding pulses in laser plasma accelerators," [ Phys. Rev. ST Accel. Beams 17, 091301 (2014).

M. Chen, E. Esarey, C. G. R. Geddes, E. Cormier-Michel, C. B. Schroeder, S. S. Bulanov, C. Benedetti, L. L. Yu, S. Rykovanov, D. L. Bruhwiler, and W. P. Leemans, "Electron injection and emittance control by transverse colliding pulses in a laser-plasma accelerator," Phys. Rev. ST Accel. Beams 17, 051303

C. Benedetti, C. B. Schroeder, E. Esarey, F. Rossi and W. P. Leemans, "Plasma wakefields driven by an incoherent combination of laser pulses: A path towards high-average power laser-plasma accelerators," Phys. Plasmas 21, 056706 (2014).

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, PRST-AB, accepted

B. B. Godfrey and J.-L. Vay, Suppressing the Numerical Cherenkov Instability in FDTD PIC Codes, J. Comp. Phys. 267, 1-6 (2014).

B. B. Godfrey, J.-L. Vay, and I. Haber, Numerical stability analysis of the Pseudo-Spectral Analytical Time-Domain PIC algorithm, J. Comp. Phys. 258, 689-704 (2014).

B. B. Godfrey, J.-L. Vay, and I. Haber, Numerical Stability Improvements for the Pseudo-Spectral EM PIC Algorithm, IEEE Trans. Plasma Sci. 42, 1339 (2013).

C. Benedetti, C.B. Schroeder, E. Esarey, F. Rossi, W.P. Leemans, "Numerical investigation of electron self- injection in the nonlinear bubble regime," Phys. Plasmas 20, 103108 (2013).

O. Ruebel, C.G.R. Geddes, M. Chen, E. Cormier-Michel, E.W. Bethel, "Feature-based Analysis of Plasma- based Particle Acceleration Data," IEEE Transactions on Visualization and Computer Graphics V 20, 2, pp 196 (2014).

Gehman, Victor

Geissler, Phillip

Gezerlis, Alexandros

* The neutron polaron as a constraint on nuclear density functionals M. M. Forbes, A. Gezerlis, K. Hebeler, T. Lesinski, A. Schwenk Phys. Rev. C 89, 041301(R) (2014)

* 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 under review at Phys. Rev. C

* Quantum Monte Carlo calculations of light nuclei using chiral potentials J. E. Lynn, J. Carlson, E. Epelbaum, S. Gandolfi, A. Gezerlis, A. Schwenk to appear in Phys. Rev. Lett.

Ghan, Steven

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.

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, 82848303, doi:10.1002/2013JD020997.

Ghosh, Gautam

A first-principles study of Fe$_3$C and alloyed cementites (Fe$_2$MC, FeM$_2$C and M$_3$C with M=Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W and Zr): Structural properties, stability, and electronic structure, G. Ghosh, Computational Materials

Gibson, John

Y. Gong, V. Vallet, M. C. Michelini, D. Rios, J. K. Gibson, Activation of Uranyl: From an Oxo to a Nitrido Complex, J. Phys. Chem. A 118 (2014) 325-330.

A. F. Lucena, J. M. Carretas, J. Marçalo, M. C. Michelini, P. X. Rutkowski, J. K. Gibson, "Dissociation of Gas-Phase Bimetallic Clusters as a Probe of Charge Densities: The Effective Charge of Uranyl, J. Phys. Chem A 118 (2014) 2159-2166.

C. C. L. Pereira, M. C. Michelini, J. Marçalo, Y. Gong, J. K. Gibson, "Synthesis and Properties of Uranium Sulfide Cations. An Evaluation of the Stability of Thio-Uranyl, {S=U=S}2+, Inorganic Chemistry 52 (2013) 14162-14167.

M. J. Van Stipdonk, M. C. Michelini, A. Plaviak, D. Martin, J. K. Gibson, "Formation of Bare UO22+ and NUO+ By Fragmentation of Gas-Phase Uranyl-Acetonitrile Complexes, J. Phys. Chem. A, Published online 8/14/14, DOI: 10.1021/jp5066067.

Glezakou, Vassiliki-Alexandra

David C. Cantu, B. Peter McGrail, and Vassiliki-Alexandra Glezakou, "Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework."Just Accepted, Chemistry of Materials, Publication Date (Web): September 18, 2014 (Article) DOI: 10.1021/cm5027859

Gomes, Itacil

Benchmarking of calculated projectile fragmentation cross-sections using the 3-D, MC codes PHITS, FLUKA, HETC-HEDS, MCNPX_HI, and NUCFRG2

Gordon, Daniel

1. D. Kaganovich et al., J. Appl. Phys. 116, 013304 (2014)

2. D.F. Gordon et al., J. Comp. Phys. 267, 50 (2014)

3. T. Rensink et al., Phys. Rev. A 89, 033418 (2014)

Gratta, Giorgio

J. B. Albert et al (EXO-200 Collaboration), An improved measurement of the 2νββ half-life of 136Xe with EXO-200, Physical Review C 89, 015502 (2014)

J. B. Albert et al (EXO-200 Collaboration), Search for Majorana neutrinos with the first two years of EXO- 200 data, Nature 510, 229-234 (12 June 2014). doi:10.1038/nature13432

Greeley, Jeffrey

1)Liu, B., Cheng, L., Curtiss, L., and Greeley, J., �Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces,� Surface Science, vol. 622 (2014) 51.

2)O'Neill, B., Jackson, D., Crisci, A., et al., "Stabilization by Atomic Layer Deposition of Copper Catalysts for Liquid Phase Reactions," Angewandte Chemie International Edition, 125, 14053-14057 (2013).

3)Lei, Y., Liu, B., Lu, J., Libera, J., Greeley, J., and Elam, J., "Effects of Chlorine in Titanium Oxide on Palladium Atomic Layer Deposition," Journal of Physical Chemistry C, article asap.

Green, David

P.Bonoli,R.Parker,S.Shiraiwa,G.Wallace,J.Wright,R.Harvey,D.Batchelor,W.Elwasif,J.Chen, F. Poli, S. Jardin and C. Kessel, Poster BP8.00064: Integrated Plasma Simulation of Sawtooth Mod- ification via Lower Hybrid Current Drive in Tokamaks, Bull. Am. Phys. Soc. 58 (2013).

R. Prater, C. Moeller, R. Pinsker, M. Porkolab, O. Meneghini and V. Vdovin, Applicaton of High Harmonic Fast Waves for Off-Axis Current Drive in the DIII-D and FNSF-AT Tokamaks, Nuclear Fusion (2014), submitted for publication.

D. Samaddar, T. Casper, S. Kim, L. Berry, W. Elwasif, D. Batchelor and W. Houlberg, Time par- allelization of advanced operation scenario simulations of iter plasma, J. Phys: Conf. Series 410, 012032 (2013).

1) 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)

2) 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 (refereed journal), accepted for publication (2014)

3) N. Douguet, S. Fonseca dos Santos, M. Raoult, O. Dulieu, A.E. Orel, and V. Kokoouline Theory of radiative electron attachment to molecules: Benchmark study of CN- Phys. Rev. A 88, 052710 (2013).

Grest, Gary

Aggregation of Responsively-Shaped Coated Nanoparticles at Water/Vapor Interfaces, J. Matthew D. Lane and Gary S. Grest, Nanoscale 6, 5132 (2014). (journal cover).

Molecular Dynamics Simulations of Evaporation-Induced Nanoparticle Assembly, S. Cheng and G. S. Grest, J. Chem. Phys. 138, 064701 (2013). (journal cover)

Simulating the Miscibility of Nanoparticles and Polymer Melts, D. Meng, S. K. Kumar, S. Cheng and G. S. Grest, Soft Matter 9, 5417 (2013).

Nanoparticle Diffusion in Polymer Nanocomposites, Jagannathan T. Kalathi, Umi Yamamoto, Kenneth S. Schweizer, Gary S. Grest, and Sanat K. Kumar, Phys. Rev. Lett. 112, 108301 (2014).

Dan S. Bolintineanu, J. Matthew D. Lane, and Gary S. Grest, Effects of Functional Groups and Ionization on the Structure of Alkanethiol Coated Gold Nanoparticles, Langmuir 30, 11075 (2014).

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

Grossman, Jeffrey

1. Sophia R. Sklan, P. Alex Greaney, and Jeffrey C. Grossman, J. Appl. Phys. 114, 234308 (2013)

2. Tim Mueller, Eric Johlin, and Jeffrey C. Grossman, Phys. Rev. B 89, 115202 (2014)

3. Timothy J. Kucharski, Nicola Ferralis, Alexie M. Kolpak, Jennie O. Zheng, Daniel G. Nocera, and Jeffrey C. Grossman, Nature Chemistry 6, 441â447 (2014)

4. Patrick R. Brown, Donghun Kim, Richard R. Lunt, Ni Zhao, Moungi G. Bawendi, Jeffrey C. Grossman, and Vladimir BuloviÄ, ACS Nano 8 (6), 5863â5872 (2014)

5. E. Durgun, H. Manzano, P. V. Kumar, and Jeffrey C. Grossman, J. Phys. Chem. C 118 (28) (2014)

6. Francesca Risplendi, Marco Bernardi, Giancarlo Cicero and Jeffrey C. Grossman, Appl. Phys. Lett. 105, 043903 (2014)

7. David Cohen-Tanugi and Jeffrey C. Grossman, J. Chem. Phys. 141, 074704 (2014)

Liu, Jian

1.J. Li, R. Dawes, and H. Guo, J. Chem. Phys., 139, 074302 (2013).

2.L. Zhou, B. Jiang, D. Xie, and H. Guo, J. Phys. Chem. A. (invited article for Bowman Festschrift), 117, 6940 (2013).

3.S. Lin, X. Ye, R. Johnson, and H. Guo, J. Phys. Chem. C, 117, 17319 (2013).

4.A. Li, H. Guo, Z. Sun, J. KÅos, M. Alexander, Phys. Chem. Chem. Phys., 15, 15347 (2013).

5.T. L. Nguyen, J. Li, R. Dawes, J. F. Stanton, and H. Guo, J. Phys. Chem. A, 117, 8864 (2013).

6.X. Hu, C. Xie, D. Xie, and H. Guo, J. Chem. Phys., 139, 124313 (2013).

7.B. Jiang and H. Guo, J. Am. Chem. Soc., 135, 15251 (2013).

8.A. Whitehill, C. Xie, X. Hu, D. Xie, H. Guo, and S. Ono, Proc. Natl. Acad. Sci. USA, 110, 17697 (2013).

9.J. C. Corchado, J. Espinosa-Garcia, J. Li, and H. Guo, J. Phys. Chem. A. (invited article for Wittig Festschrift), 117, 11648 (2013).

10.J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 139, 204103 (2013).

11.R. Dawes, P. Lolur, A. Li, B. Jiang, and H. Guo, J. Chem. Phys., 139, 201103 (2013).

12.B. Jiang and H. Guo, J. Chem. Phys., 139, 224310 (2013).

13.J. Li and H. Guo, Chinese J. Chem. Phys., 26, 627 (2013).

14.A. Li, Y. Li, H. Guo, K.-C. Lau, Y. Xu, B. Xiong, Y.-C. Chang, C. Y. Ng, J. Chem. Phys. 140, 011102 (2014).

15.L. Zhou, D. Xie, Z. Sun and H. Guo, J. Chem. Phys., 140, 024310 (2014).

16.B. Jiang, J. Li, and H. Guo, J. Chem. Phys., 140, 034112 (2014).

17.R. Otto, J. Ma, A. W. Ray, J. S. Dalutz, J. Li, H. Guo, R. E. Continetti, Science, 343, 396 (2014).

18.J. Li, J. Chen, D. H. Zhang and H. Guo, J. Chem. Phys., 140, 044327 (2014).

19.A. Li, Y. V. Suleimanov, and H. Guo, J. Phys. Chem. Lett., 5, 700 (2014).

20.H. Song, J. Li, B. Jiang, M. Yang, Y. Lu, and H. Guo, J. Chem. Phys., 140, 084307 (2014).

21.J. Li and H. Guo, Phys. Chem. Chem. Phys., 16, 6753 (2014). (Hot Article)

22.Y. Li, Y. V. Suleimanov, W. H. Green, and H. Guo, J. Phys. Chem. A, 118, 1989 (2014).

23.C. Xie, J. Ma, X. Zhu, D. H. Zhang, D. R. Yarkony, D. Xie, and H. Guo, J. Phys. Chem. Lett., 5, 1055 (2014).

24.J. Li and H. Guo, J. Phys. Chem. A, 118, 2419 (2014).

25.P. M. Hundt, B. Jiang, M. van Reijzen, H. Guo, and R. D. Beck, Science, 344, 504 (2014).

26.J. Wang, J. Li, J. Ma, and H. Guo, J. Chem. Phys., 140, 184314 (2014).

27.J.-C. Loison, X. Hu, S. Han, K. M. Hickson, H. Guo and D. Xie, Phys. Chem. Chem. Phys., 16, 14212 (2014).

28.A. Li and H. Guo, J. Chem. Phys., 140, 224313 (2014).

29.B. Zhao, Z. Sun and H. Guo, J. Chem. Phys., 140, 234110 (2014).

30.J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie and H. Guo, J. Phys. Chem. Lett., 5, 2364 (2014).

31.B. Jiang and H. Guo, J. Chem. Phys., 141, 034109 (2014).

32.H. Song, J. Li, M. Yang, Y. Lu, and H. Guo, Phys. Chem. Chem. Phys., 16, 17770 (2014).

33.B. Alday, R. S. Johnson, J. Li and H. Guo, Theo. Chem. Acc. (GS Yan Special Collection), 133, 1540 (2014).

34.B. Jiang and H. Guo, J. Chin. Chem. Soc., 61, 841 (2014), Invited feature article featured on cover.

35.R. Liu, F. Wang, B. Jiang, G. Czako, M. Yang, K. Liu and H. Guo, J. Chem. Phys., 141, 074310 (2014).

36.Y. Li, Z. Sun, B. Jiang, D. Xie, R. Dawes, and H. Guo, J. Chem. Phys., 141, 081102 (2014).

37.Y. Wang, J. Li, H. Guo and M. Yang, Theo. Chem. Acc. (GS Yan Special Collection), 133, 1555 (2014).

Guo, Jinghua

1. "Electrochemical and spectroscopic characterization of a dicobalt macrocyclic Pacman complex in the catalysis of the oxygen reduction reaction in acid media", published in J. Porphyrins Phthalocyanines 17, 252 (2013).

Gupta, Rajan

Gygi, Francois

Wippermann, Stefan, M?on V?r?s, Adam Gali, Francois Gygi, Gergely T. Zimanyi, and Giulia Galli. "Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS." Physical review letters 112, no. 10 (2014): 106801.

Gaiduk, Alex P., Cui Zhang, Fran?s Gygi, and Giulia Galli. "Structural and electronic properties of aqueous NaCl solutions from< i> ab initiomolecular dynamics simulations with hybrid density functionals." Chemical Physics Letters 604 (2014): 89-96.

W.D.Dawson and F. Gygi, "Optimized Scheduling Strategies for Hybrid Density Functional Theory Electronic Structure Calculations", Proceedings of SC14 (accepted).

Wan, Quan, Leonardo Spanu, Francois Gygi, and Giulia Galli. "Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals." The Journal of Physical Chemistry Letters 5, no. 15 (2014): 2562-2567.

Ha, Chang Hyon

Authors: IceCube Collaboration: M. G. Aartsen et al Title: South Pole Glacial Climate Reconstruction from Multi-Borehole Laser Particulate Stratigraphy Ref.: Journal of Glaciology 59 (2013) 1117-1128, October 2013

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Evidence for High-Energy Extraterrestrial Neutrinos at the IceCube Detector Ref.: Science 342 (2013) 1242856, 22 November 2013 [arXiv:1311.5238 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: An IceCube Search for Dark Matter Annihilation in Nearby Galaxies and Galaxy Clusters Ref.: Physical Review D88 (2013) 122001, 6 December 2013 [arXiv:1307.3473 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Probing the Origin of Cosmic Rays with Extremely High Energy Neutrinos Using the IceCube Observatory Ref.: Physical Review D88 (2013) 112008, 16 December 2013 [arXiv:1310.5477 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Search for Time-Independent Neutrino Emission from Astrophysical Sources with 3 yr of IceCube Data Ref.: Astrophysical Journal 779 (2013) 132, 20 December 2013 [arXiv:1307.6669 [astro-ph.HE]]

Authors: M. G. Aartsen et al Title: Improvement in Fast Particle Track Reconstruction with Robust Statistics Ref.: Nuclear Instruments and Methods A736 (2014) 143-149, 1 February 2014 [arXiv:1308.5501 [astro-ph.IM]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Energy Reconstruction Methods in the IceCube Neutrino Telescope Ref.: Journal of Instrumentation 9 (2014) P03009, March 2014 [arXiv:1311.4767 [physics.ins-det]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Search for a Diffuse Flux of Astrophysical Muon Neutrinos with the IceCube 59-string Configuration Ref.: Physical Review D89 (2014) 062007, 25 March 2014 [arXiv:1311.7048 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Search for Neutrino-Induced Particle Showers with IceCube-40 Ref.: Physical Review D89 (2014) 102001, 1 May 2014 [arXiv:1312.0104 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Observation of the Cosmic-Ray Shadow of the Moon with IceCube Ref.: Physical Review D89 (2014) 102004, 28 May 2014 [arXiv:1305.6811 [astro-ph.HE]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Search for Non-Relativistic Magnetic Monopoles with IceCube Ref.: European Physical Journal C74 (2014) 2938, July 2014 [arXiv:1402.3460 [astro-ph.CO]]

Authors: IceCube Collaboration: M. G. Aartsen et al Title: Observation of High-Energy Astrophysical Neutrinos in Three Years of IceCube Data Ref.: Physical Review Letters 113 (2014) 101101, 2 September 2014 [arXiv:1405.5303 [astro- ph.HE]]

Hagos, Samson

Hagos, S., Z. Feng, K. Landu, and C. N. Long (2014), Advection, moistening, and shallow-to-deep convection transitions during the initiation and propagation of Madden-Julian Oscillation, J. Adv. Model. Earth Syst., 06, doi:10.1002/2014MS000335.

Hamill, Thomas

Hamill, T. M., and G. N. Kiladis, 2013: Skill of the MJO and Northern Hemispheric blocking in GEFS medium-range reforecasts. Mon. Wea. Rev., 142, 686-885.

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., conditionally accepted.

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., submitted.

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, accepted.

Hammond, Jeff

Edgar Solomonik, Devin Matthews, Jeff Hammond, John Stanton and James Demmel. Journal of Parallel and Distributed Computing (in press, available online 24 June 2014). "A massively parallel tensor contraction framework for coupled-cluster computations."

Haranczyk, Maciej

1) Zibo G. Keolopile, Matthew R. Ryder, and Maciej Gutowski - Intermolecular Interactions between Molecules in Various Conformational States: The Dimer of Oxalic Acid - J. Phys. Chem. A, 2014, 118 (35), pp 73857391 DOI: 10.1021/jp4125638

2) Angela Buonaugurio, Jacob Graham, Allyson Buytendyk, Kit Bowen, Matthew Ryder, Zibo Keolopile, Maciej Haranczyk, and Maciej Gutowski - Remarkable Electrophilicity of the Oxalic Acid Monomer: An Anion Photoelectron Spectroscopy and Theoretical Study - J. Chem. Phys. , 2014, 140, 221103

3) R.L. Martin, M. Haranczyk - Structure Models of Crystalline Porous Polymers: Construction, Characterization and Design Crystal Growth and Design 14 (2014) 2431-2440

4) K. Jagiello, A. Sosnowska, S. Walker, M. Haranczyk, A. Gajewicz, T. Kawai, N. Suzuki, J. Leszczynski, T. Puzyn - Direct QSPR the most efficient way of predicting organic carbon/water partition coefficient (log KOC) for polyhalogenated POPs Structural Chemistry (2014, in press)

Harkay, Katherine

1. 2. Timothy C. Droubay, Scott A. Chambers, Alan G. Joly, Wayne P. Hess, Karoly Németh, Katherine C. Harkay, and Linda Spentzouris, "Metal-insulator photocathode heterojunction for directed electron emission" Phys. Rev. Lett. 112, 067601 (2014)),

2. K. Nemeth, "Materials design by quantum-chemical and other theoretical/computational means: Applications to energy storage and photoemissive materials", Int. J. of Quantum Chemistry, 114 (16), 1031-1035

3. Joseph Z. Terdik, Linda Spentzouris, Jeffrey H. Terry, Jr., Katherine C. Harkay, Karoly Nemeth, George Srajer, "Low-workfunction photocathodes based on acetylide compounds", US Patent 8729799 B1 (granted May 20, 2014).

Harmon, Bruce

1.A. Peer, R. Biswas, Nano-photonic Organic Solar Cell Architecture for Advanced Light Trapping with Dual Photonic Crystals, ACS Photonics August-15-2014 (web), DOI: 10.1021/ph500124q

2.S. Pattnaik, N. Chakravarty, R. Biswas, V. Dalal, D. Slafer, Nano-photonic and nano-plasmonic enhancements in thin film silicon solar cells Solar Energy materials and Solar Cells 129, 115-123 (2014). DOI:10.1016/j.solmat.2014.05.010

3.Xukai Xin, B. Li, J. Jung, J. 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, Wiley VCH (2014), DOI: 10.1002/ppsc.201400111

4.Solomon Agbo, Pavol Sutta, Pavel Calta, Rana Biswas, and Bicai Pan, Crystallized silicon quantum dots and nanocrystalline structures experimental characterization and atomistic simulations. Canadian Journal of Physics, 92, 783-788(2014).

5.Rana Biswas, Erik Timmons, Nano-photonic light trapping near the Lambertian limit in organic solar cell architectures, Optics Express 21 Iss. S5, pp. A841A846 (2013). DOI:10.1364/OE.21.00A841

Harmon, Bruce

[1]Xiaojie Liu, Cai-Zhuang Wang, Hai-Qing Lin, and Kai-Ming Ho, Magnetic moment enhancement for Mn7 cluster on graphene, J Phys. Chem. C 118, 19123-19128 (2014).

[2]Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Hai-Qing Lin, Kai-Ming Ho, and Michael C. Tringides, Quantum confinement induced oscillatory electric field on stepped Pb(111) film and its influence on surface reactivity, Phys. Rev. B 89, 041401 (R) (2014).

[3]H. P. Lei, C. Z. Wang, Y. X. Yao, Y. G. Wang, M. Hupalo, D. McDougall, Dan, M. Tringides, K. M. Ho, Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface, J Chem. Phys. 139, 224702 (2013).

Haupt, Sue

Ruiz-Arias, J. A., J. Dudhia, F. J. Santos-Alamillos, D. Pozo-Vazquez, 2013: Surface clear-sky shortwave radiative closure intercomparisons in the Weather Research and Forecasting model. Journal of Geophysical Research: Atmospheres, Vol. 118, pp. 9901-9913. doi:10.1002/jgrd.50778.

Ruiz-Arias, J.-A., J. Dudhia and C. A. Gueymard, 2014: A simple parameterization of the short-wave aerosol optical properties for surface direct and diffuse irradiances assessment in a numerical weather model. Geoscientific Model Development, Vol. 7, pp. 1159-1174. doi:10.5194/gmd-7-1159-2014.

Thompson, G., and T. Eidhammer, 2014 (acepted): A study of aerosol impacts on clouds and precipitation development in a large winter cyclone. Journal of atmospheric Sciences. Early online release available at: http://journals.ametsoc.org/doi/abs/10.1175/JAS-D-13-0305.1

Head-Gordon, Teresa

1.T. Vazina, K. A. Ball, H. Lu, T. Head-Gordon, M-M. Poo, D. V. Schaffer (2014). Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: A model to study Alzheimers disease. Neurobiology of Disease, 62, 62-72.

2.K. A. Ball, D. E. Wemmer & T. Head-Gordon (2014). Comparison of structure determination methods for intrinsically disordered amyloid-β peptides. J. Phys. Chem. B (William Swope Festschrift) 118 (24), 64056416.

3.N. Liguori, P. S. Nerenberg, T. Head-Gordon (2013). Embedding Aβ42 in heterogeneous membranes depends on cholesterol asymmetries. Biophys. J. 105(4), 899-910.

1.O. N. Demerdash, E.-H. Yap and T. Head-Gordon (2014). Advanced potential energy surfaces for condensed phase simulation. Ann. Rev. Phys. Chem. 65, 149-174

2.E.-H. Yap and T. Head-Gordon (2013). Calculating the bimolecular rate of protein?protein association with interacting crowders. J. Chem. Theory Comput. 9(5), 2481-2489.

3.L.-P. Wang, T. Head-Gordon, J. Ponder, P. Ren, J. Chodera, T. Martinez, V. S. Pande (2013). A systematic improvement on the classical molecular model of water. J. Phys. Chem. B 117 (34), 9956?9972 .

1.O. N. Demerdash, E.-H. Yap and T. Head-Gordon (2014). Advanced potential energy surfaces for condensed phase simulation. Ann. Rev. Phys. Chem. 65, 149-174

2.E.-H. Yap and T. Head-Gordon (2013). Calculating the bimolecular rate of proteinprotein association with interacting crowders. J. Chem. Theory Comput. 9(5), 2481-2489.

5.A. Bhowmick and T. Head-Gordon (2014). A Monte Carlo method for generating side chain structural ensembles. Structure revisions.

Role of Hydrophilicity and Length of Diblock Arms for Determining Star Polymer Physical Properties Lisa E. Felberg, David H. Brookes, Teresa Lyn Head-Gordon, Julia E. Rice, and William C. Swope J. Phys. Chem. B. Just Accepted Manuscript; Publication Date (Web): 10 Sep 2014 10.1021/jp506203k

Henkelman, Graeme

14. Z. Duan and G. Henkelman, "CO oxidation on the Pd(111) surface," ACS Catal. (in press, 2014).

13. O. Sharia, J. Holzgrafe, N. Park, and G. Henkelman, "Rare event molecular dynamics simulations of plasma induced surface ablation," J. Chem. Phys. 141, 074706 (2014).

12. M. V. Pachuilo, F. Stefani, L. L. Raja, R. D. Bengtson, G. A. Henkelman, A. C. Tas, W. M. Kriven, S. K Sinha, development of a gas-fed plasma source for pulsed high-density plasma/material interaction studies, IEEE Trans. Plasma Sci. (in press, 2014).

11. M.-W. Xu, P. Xiao, S. Stauffer, J. Song, G. Henkelman, J. B. Goodenough, "Theoretical and experimental study of vanadium-based fluorophosphates cathodes for rechargeable batteries," Chem. Mater. 26, 3089- 3097 (2014).

10. P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, "Solid-state dimer method for calculating solid-solid phase transitions," J. Chem. Phys. 140, 174104 (2014).

9. 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).

8. H.-Y. Kim and G. Henkelman, "CO adsorption-driven surface segregation of Pd on Au/Pd bimetallic surfaces: Role of defects and effect on CO oxidation," ACS Catal. 3, 2541-2546 (2013).

7. P. Xiao, J.-G. Cheng, J.-S. Zhou, J. B. Goodenough, and G. Henkelman, "Mechanism of the CaIrO3 post- perovskite phase transition under pressure," Phys. Rev. B 88, 144102 (2013).

6. L. Zhang, R. Iyyamperumal, D. F. Yancey, R. M. Crooks, and G. Henkelman, "Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction," ACS Nano 7, 9168-9172 (2013).

5. L. Zhang, H.-Y. Kim, and G. Henkelman, "CO oxidation at the Au-Cu interface of bimetallic nanoclusters supported on CeO2(111)," J. Phys. Chem. Lett. 4, 2943-2947 (2013).

4. J. Wu, G. K. P. Dathar, C. Sun, M. G. Theivanayagam, D. Applestone, A. G. Dylla, A. Manthiram, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, "In situ Raman spectroscopy of LiFePO4: Size and morphology dependence during charge and self-discharge," Nanotechnology 24, 424009 (2013).

3. D. F. Yancey, S. T. Chill, L. Zhang, A. I. Frenkel, G. Henkelman, and R. M. Crooks, "A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles," Chem. Sci. 4, 2912-2921 (2013).

2. R. Iyyamperumal, L. Zhang, G. Henkelman, and R. M. Crooks, "Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles," J. Am. Chem. Soc. 135, 5521-5524 (2013).

1. H.-Y. Kim and G. Henkelman, "CO oxidation at the interface of Au nanoclusters and the stepped- CeO2(111) surface by the Mars-van Krevelen mechanism," J. Phys. Chem. Lett. 4, 216-221 (2013).

Henkelman, Graeme

14. Z. Duan and G. Henkelman, "CO oxidation on the Pd(111) surface," ACS Catal. (in press, 2014).

13. O. Sharia, J. Holzgrafe, N. Park, and G. Henkelman, "Rare event molecular dynamics simulations of plasma induced surface ablation," J. Chem. Phys. 141, 074706 (2014).

12. M. V. Pachuilo, F. Stefani, L. L. Raja, R. D. Bengtson, G. A. Henkelman, A. C. Tas, W. M. Kriven, S. K Sinha, development of a gas-fed plasma source for pulsed high-density plasma/material interaction studies, IEEE Trans. Plasma Sci. (in press, 2014).

11. M.-W. Xu, P. Xiao, S. Stauffer, J. Song, G. Henkelman, J. B. Goodenough, "Theoretical and experimental study of vanadium-based fluorophosphates cathodes for rechargeable batteries," Chem. Mater. 26, 3089- 3097 (2014).

10. P. Xiao, D. Sheppard, J. Rogal, and G. Henkelman, "Solid-state dimer method for calculating solid-solid phase transitions," J. Chem. Phys. 140, 174104 (2014).

9. 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).

8. H.-Y. Kim and G. Henkelman, "CO adsorption-driven surface segregation of Pd on Au/Pd bimetallic surfaces: Role of defects and effect on CO oxidation," ACS Catal. 3, 2541-2546 (2013).

7. P. Xiao, J.-G. Cheng, J.-S. Zhou, J. B. Goodenough, and G. Henkelman, "Mechanism of the CaIrO3 post- perovskite phase transition under pressure," Phys. Rev. B 88, 144102 (2013).

6. L. Zhang, R. Iyyamperumal, D. F. Yancey, R. M. Crooks, and G. Henkelman, "Design of Pt-shell nanoparticles with alloy cores for the oxygen reduction reaction," ACS Nano 7, 9168-9172 (2013).

5. L. Zhang, H.-Y. Kim, and G. Henkelman, "CO oxidation at the Au-Cu interface of bimetallic nanoclusters supported on CeO2(111)," J. Phys. Chem. Lett. 4, 2943-2947 (2013).

4. J. Wu, G. K. P. Dathar, C. Sun, M. G. Theivanayagam, D. Applestone, A. G. Dylla, A. Manthiram, G. Henkelman, J. B. Goodenough, and K. J. Stevenson, "In situ Raman spectroscopy of LiFePO4: Size and morphology dependence during charge and self-discharge," Nanotechnology 24, 424009 (2013).

3. D. F. Yancey, S. T. Chill, L. Zhang, A. I. Frenkel, G. Henkelman, and R. M. Crooks, "A theoretical and experimental examination of systematic ligand-induced disorder in Au dendrimer-encapsulated nanoparticles," Chem. Sci. 4, 2912-2921 (2013).

2. R. Iyyamperumal, L. Zhang, G. Henkelman, and R. M. Crooks, "Efficient electrocatalytic oxidation of formic acid using Au@Pt dendrimer-encapsulated nanoparticles," J. Am. Chem. Soc. 135, 5521-5524 (2013).

1. H.-Y. Kim and G. Henkelman, "CO oxidation at the interface of Au nanoclusters and the stepped- CeO2(111) surface by the Mars-van Krevelen mechanism," J. Phys. Chem. Lett. 4, 216-221 (2013).

Heyden, Andreas

1)"Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO3," S. Suthirakun, G. Xiao, S. C. Ammal, F. Chen, H.-C. zur Loye, A. Heyden, Journal of Power Sources 245, 875-885 (2014).

2)"On the Importance of Platinum-Ceria Interfaces for the Water-Gas Shift Reaction," S. Aranifard, S. C. Ammal, A. Heyden, J. Catal. 309, 314-324 (2014).

3)"Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces," S. Behtash, J. Lu, M. Faheem, A. Heyden, Green Chemistry 16 (2), 605-616 (2014). Featured on the inside cover of 2nd 2014 issue.

4)"On the importance of the associative carboxyl mechanism for the water-gas shift reaction at Pt/CeO2 interface sites," S. Aranifard, S. C. Ammal, A. Heyden, Journal of Physical Chemistry C 118 (12), 6314-6323 (2014).

5)"Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions," S. Suthirakun, S. C. Ammal, A. B. Munoz-Garcia, G. Xiao, F. Chen, H.-C. zur Loye, E. A. Carter, A. Heyden, J. Am. Chem. Soc. 136, 8374-8386 (2014).

6)"Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces," M. Faheem, A. Heyden, J. Chem. Theory Comput. 10, 3354−3368 (2014).

7)"Theoretical Investigation of the Hydrodeoxygenation of Methyl Propionate over Pd (111) Model Surfaces," S. Behtash, J. Lu, A. Heyden, Catal. Sci. Tech. (2014)DOI: 10.1039/C4CY00511B

8)"Water-Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface," S. C. Ammal, A. Heyden, ACS Catalysis, accepted (2014)

Hicks, Elizabeth

E. P. Hicks (2014). A shear instability mechanism for the pulsations of Rayleigh-Taylor unstable model flames. Journal of Fluid Mechanics, 748, pp 618-640 doi:10.1017/jfm.2014.198

Hinchliffe, Ian

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 (to appear).

Measurement of the production of a W boson in association with a charm quark in pp collisions at sqrt(s)=7 TeV with the ATLAS detector JHEP05(2014)068

Search for Microscopic Black Holes in a Like-sign Dimuon Final State using large Track Multiplicity with the ATLAS detector Phys. Rev. D 88 (2013) 072001

Search for WZ resonances in the fully leptonic channel using pp collisions at sqrt(s) = 8 TeV with the ATLAS detector Phys. Lett. B (2014) pp. 223-243

1: 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.

2: 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.

3: Cai Y, Geacintov NE, Broyde S. Ribonucleotides as nucleotide excision repair substrates. DNA Repair (Amst). 2014 Jan;13:55-60. doi: 10.1016/j.dnarep.2013.10.010. Epub 2013 Nov 26. PubMed PMID: 24290807.

4: Mu H, Kropachev K, Chen Y, Zhang H, Cai Y, Geacintov NE, Broyde S. Role of structural and energetic factors in regulating repair of a bulky DNA lesion with different opposite partner bases. Biochemistry. 2013 Aug 20;52(33):5517-21. doi: 10.1021/bi4009177. Epub 2013 Aug 5. PubMed PMID: 23902560; PubMed Central PMCID:

5: Cai Y, Zheng H, Ding S, Kropachev K, Schwaid AG, Tang Y, Mu H, Wang S, Geacintov NE, Zhang Y, Broyde S. Free energy profiles of base flipping in intercalative polycyclic aromatic hydrocarbon-damaged DNA duplexes: energetic and structural relationships to nucleotide excision repair susceptibility. Chem Res Toxicol. 2013 Jul 15;26(7):1115-25. doi: 10.1021/tx400156a. Epub 2013 Jul 2. PubMed PMID: 23758590; PubMed Central PMCID: PMC3865170.

6: Kropachev K, Kolbanovskiy M, Liu Z, Cai Y, Zhang L, Schwaid AG, Kolbanovskiy A, Ding S, Amin S, Broyde S, Geacintov NE. Adenine-DNA adducts derived from the highly tumorigenic Dibenzo[a,l]pyrene are resistant to nucleotide excision repair while guanine adducts are not. Chem Res Toxicol. 2013 May 20;26(5):783-93. doi: 10.1021/tx400080k. Epub 2013 Apr 24. PubMed PMID: 23570232; PubMed Central PMCID: PMC3676272.

7: Yang J, Lior-Hoffmann L, Wang S, Zhang Y, Broyde S. DNA cytosine methylation: structural and thermodynamic characterization of the epigenetic marking mechanism. Biochemistry. 2013 Apr 23;52(16):2828-38. doi: 10.1021/bi400163k. Epub 2013 Apr 12. PubMed PMID: 23528166; PubMed Central PMCID: PMC3687104.

8: Mu H, Kropachev K, Wang L, Zhang L, Kolbanovskiy A, Kolbanovskiy M, Geacintov NE, Broyde S. Nucleotide excision repair of 2-acetylaminofluorene- and 2-aminofluorene-(C8)-guanine adducts: molecular dynamics simulations elucidate how lesion structure and base sequence context impact repair efficiencies. Nucleic Acids Res. 2012 Oct;40(19):9675-90. doi: 10.1093/nar/gks788. Epub 2012 Aug 16. PubMed PMID: 22904073; PubMed Central PMCID: PMC3479214.

9: Lior-Hoffmann L, Wang L, Wang S, Geacintov NE, Broyde S, Zhang Y. Preferred WMSA catalytic mechanism of the nucleotidyl transfer reaction in human DNA polymerase κ elucidates error-free bypass of a bulky DNA lesion. Nucleic Acids Res. 2012 Oct;40(18):9193-205. doi: 10.1093/nar/gks653. Epub 2012 Jul 5. PubMed PMID: 22772988; PubMed Central PMCID: PMC3467051.

10: Cai Y, Geacintov NE, Broyde S. Nucleotide excision repair efficiencies of bulky carcinogen-DNA adducts are governed by a balance between stabilizing and destabilizing interactions. Biochemistry. 2012 Feb 21;51(7):1486-99. doi: 10.1021/bi201794x. Epub 2012 Feb 9. PubMed PMID: 22242833; PubMed Central PMCID: PMC3292408.

Hix, William Raphael

1) W. R. Hix, E. J. Lentz, E. Endeve, M. Baird, M. A. Chertkow, J. A. Harris, O. E. B. Messer, A. Mezzacappa, S. Bruenn & J. Blondin (2014), Essential ingredients in core-collapse supernovae, AIP Advances, 4 041013.

Ho, Kai-Ming

[1]Feng Zhang, Brandon C. Wood, Yan Wang, Cai-Zhuang Wang, Kai-Ming Ho, and Mei-Yin Chou, Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4, J Phys. Chem. C 118, 18356-18361 (2014).

[2]Manh Cuong Nguyen, Xin Zhao, Cai-Zhuang Wang, and Kai-Ming Ho, New sp3-hybridized Framework Structure of Group 14 Elements Discovered by Genetic Algorithm, Phys. Rev. B, 89, 184112 (2014).

[3]W. J. Lee, J. G. Chang, A. C. Yang, Y. T. Wang, W. S. Su, C. Z. Wang, K. M. Ho, Influence of oriented topological defects on the mechanical properties of carbon nanotube heterojunctions, J. Appl. Phys. 114, 144306 (2013).

[4]Manh Cuong Nguyen, Jinho Choi, Xin Zhao, Cai-Zhuang Wang, Zhenyu Zhang, and Kai-Ming Ho, New Layered Structures of Cuprous Chalcogenides as Thin-Film Solar Cell Materials: Cu2Te and Cu2Se, Phys. Rev. Lett. 111, 165502 (2013).

Hoeche, Stefan

Combining Resummed Higgs Predictions Across Jet Bins; R. Boughezal, X. Liu, F. Petriello, F. Tackmann, J. Walsh; Published in Phys.Rev.D89 (2014) 074044

Precise Higgs-background predictions: merging NLO QCD and squared quark-loop corrections to four-lepton + 0,1 jet production F. Cascioli, S. Hoeche, F. Krauss, P. Maierhoefer, S. Pozzorini, F. Siegert; Published in JHEP 1401 (2014) 046

High precision predictions for exclusive VH production at the LHC; Y. Li, X. Liu; Published in JHEP 06 (2014) 028

Jet vetoes for Higgs production at future hadron colliders; R. Boughezal, C. Focke, Y. Li, X. Liu; Published in Phys.Rev. D90 (2014) 053001

Disentangling radiative corrections using high-mass Drell-Yan at the LHC; R. Boughezal, Y. Li, F. Petriello; Published in Phys.Rev. D89 (2014) 034030

Hoeche, Stefan

Ntuples for NLO Events at Hadron Colliders; Z. Bern, L.J. Dixon, F. Febres Cordero, S. Hoeche, H. Ita, D.A. Kosower, D. Maitre; Published in Comput.Phys.Commun. 185 (2014) 1443-1460

Triple vector boson production through Higgs-Strahlung with NLO multijet merging; S. Hoeche, F. Krauss, S. Pozzorini, M. Schoenherr, J. Thompson, K. Zapp; Published in Phys.Rev.D89 (2014) 093015

Holland, Chris

Howard, N.T., White, A.E., Greenwald, M., Holland, C., and Candy, J., "Multi-scale gyrokinetic simulation of Alcator C-Mod tokamak discharges," Physics of Plasmas 21, 032308 (2014)

Rationale for the Higher Reactivity of Interfacial Sites in Methanol Decomposition on Au13/TiO2(110), Sampyo Hong and Talat S. Rahman, Department of Physics, University of Central Florida, Orlando, F J. Am. Chem. Soc., 2013, 135 (20), pp 7629���7635

F. Behafarid, J. Matos, S. Hong, L. Zhang, T. S. Rahman, and B. R. Cuenya, �Structural and Electronic Properties of Micellar Au Nanoparticles: Size and Ligand Effects�, ACS Nano, Article ASAP (2014). http://dx.doi.org/10.1021/nn406568b.

S. I. Shah, S. Hong, and T. S. Rahman,� Combined Density Functional Theory and Kinetic Monte Carlo Study of Selective Oxidation of NH3 on Rutile RuO2(110) at Ambient Pressures�, J. Phys. Chem. C 118, 5226 (2014). http://dx.doi.org/10.1021/jp407865e

Hong, Tianzhen

none yet

Houle, Frances

(1) P. Narang, S. Chen. N.C. Coronel, S. Gul, J. Yano, L.W. Wang, N.S. Lewis, H.A. Atwater, "Band Gap Tunability in Zn(Sn,Ge)N2 semiconductor alloys", Adv. Mat. 26, 1235 (2014).

(2) S. Chen, P. Narang, H.A. Atwater, L.W. Wang, "Phase Stability and Defect Physics of Ternary ZnSnN2 Semiconductor: First Principles Insights", Adv. Mat. 26, 311 (2014).

(3) S. Chen, L.W. Wang, "Double-hole induced O-O dimerization in transition metal oxides" Phys. Rev. B 89, 014109 (2014).

(4) S. Wang, B. Kavaipatti, S.-J. Kim, X. Pan, R. Ramesh, J.W. Ager III, L.W. Wang, "Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces", Appl. Phys. Lett. 104, 211605 (2014).

(5) A.W. Hauser, H. Gomes, M. Bajdich, M. Head-Gordon, A.T. Bell, "Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes", Phys. Chem. Chem. Phys. 15, 20727 (2013).

(6) J.K. Cooper, S. Gul, F. M. Toma, L. Chen, P-A. Glans, J. Guo, J.W. Ager, J. Yano, I.D. Sharp, "Electronic Structure of Monoclinic BiVO4", Chemistry of Materials (in press, DOI:10.1021/cm5025074).

(7) M. J. Cheng, M. Head-Gordon, A. Bell, "How to chemically tailor metal-porphrin-like active sites on carbon nanotubes and graphene for minimal overpotential in the electrochemical oxygen evolution and oxygen reduction reactions", J. Phys. Chem. C (in press).

(8) H. Pham, L.W. Wang, "Oxygen vacancy and hole conduction in amorphous TiO2" (submitted to Phys. Chem. Chem. Phys).

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

(10) S. K. Suram, J. M. Gregoire, "Generating Information Rich High-Throughput Experimental Materials Genome using an Informatics Approach" (submitted to ACS Combi. Sci.).

(11) R. Sundararaman, P. Narang, A. Jermyn, W. A. Goddard III and H. A. Atwater, "Hot carrier generation from surface plasmon decay", (submitted to Nat. Comm.)

(12) R. Sundararaman and W. A. Goddard III, "The charge-asymmetric nonlocally-determined local electric (CANDLE) solvation model", (submitted to J. Chem. Phys.)

(13) D. Friebel, M.W. Louie, M. Bajdich, K.E. Sanwald, Y. Cai, A.M. Wise, M.J. Cheng, D. Sokaras, T.-C. Wengm R. Alonso-Mori, R.C. Davis, J.R. Bargar, J.K. Norskov, A. Nilsson, A.T. Bell, "Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting", (submitted to Nature Chem.).

Hsiao, Chao-Tsung

1.Ma, J., Hsiao, C.-T. and Chahine, G.L. "Numerical Modeling of Bubbly Two-Phase Flow in a Vortex Separator". To Be Presented at the 9th Int'l Conference on Two-Phase Systems for Ground and Space Applications, Baltimore, MD, September 22-26, 2014.

2.Ma, J., Hsiao, C.-T., and Chahine, G.L. "Shared-Memory Parallelization for Two-Way Coupled Euler-Lagrange Modeling of Bubbly Flows". ASME 4th Joint US-European Fluids Engineering Division Summer Meeting and 11th International Conference on Nanochannels, Microchannels and Minichannels, Chicago, IL, August 3-7, 2014.

Phillips, M.M. et al., 2013. On the Source of the Dust Extinction in Type Ia Supernovae and the Discovery of Anomalously Strong Na I Absorption. The Astrophysical Journal, 779(1), p.38.

Stritzinger, M.D. et al., 2014. Optical and near-IR observations of the faint and fast 2008ha-like supernova 2010ae. Astronomy and Astrophysics, 561, p.146.

Margutti, R. et al., 2014. A Panchromatic View of the Restless SN 2009ip Reveals the Explosive Ejection of a Massive Star Envelope. The Astrophysical Journal, 780(1), p.21.

Scalzo, R.A. et al., 2014. Early ultraviolet emission in the Type Ia supernova LSQ12gdj: No evidence for ongoing shock interaction. arXiv.org, 1404, p.1002. Monthly Notices of the Royal Astronomical Society in press.

Bufano, F. et al., 2014. SN 2011hs: a fast and faint Type IIb supernova from a supergiant progenitor. Monthly Notices of the Royal Astronomical Society, 439(2), pp.1807-1828.

Boldt, L.N. et al., 2014. Near-Infrared K Corrections of Type Ia Supernovae and their Errors. Publications of the Astronomical Society of the Pacific, 126, pp.324-337.

Anderson, J.P. et al., 2014. Characterizing the V-band Light-curves of Hydrogen-rich Type II Supernovae. The Astrophysical Journal, 786(1), p.67.

Prieto, J.L. et al., 2014. Light Echoes from η Carinae's Great Eruption: Spectrophotometric Evolution and the Rapid Formation of Nitrogen-rich Molecules. The Astrophysical Journal Letters, 787(1), p.L8.

Marion, G.H. et al., 2014. Early Observations and Analysis of the Type Ia SN 2014J in M82. arXiv.org, 1405, p.3970.

Dall'Ora, M. et al., 2014. The Type IIP Supernova 2012aw in M95: Hydrodynamical Modeling of the Photospheric Phase from Accurate Spectrophotometric Monitoring. The Astrophysical Journal, 787(2), p.139.

Shappee, B.J. et al., 2014. The Man behind the Curtain: X-Rays Drive the UV through NIR Variability in the 2013 Active Galactic Nucleus Outburst in NGC 2617. The Astrophysical Journal, 788(1), p.48.

Burns, C.R. et al., 2014. The Carnegie Supernova Project: Intrinsic Colors of Type Ia Supernovae. The Astrophysical Journal, 789(1), p.32.

Morokuma, T. et al., 2014. Kiso Supernova Survey (KISS): Survey Strategy. arXiv.org, 1409, p.1308. Publications of the Astronomical Society of Japan in press.

Sternberg, A. et al., 2014. Multi-epoch high-spectral-resolution observations of neutral sodium in 14 Type Ia supernovae. Monthly Notices of the Royal Astronomical Society, 443(2), pp.1849-1860.

Foley, R.J. et al., 2014. Extensive HST ultraviolet spectra and multiwavelength observations of SN 2014J in M82 indicate reddening and circumstellar scattering by typical dust. Monthly Notices of the Royal Astronomical Society, 443(4), pp.2887-2906.

Hu, Ying

- Y. S. Hu, M. Zimmerley, Y. Li, R. Watters, and H. Cang, Single-molecule super-resolution light-sheet microscopy, Chem. Phys. Chem., 15(4), 2014.

- Y. S. Hu, Q. Zhu, K. Elkins, K. Tse, Y. Li, J. Fitzpatrick, I. M. Verma, and H. Cang, Light-sheet Bayesian microscopy enables deep-cell super-resolution imaging of heterochromatin in live human embryonic cells, Opt. Nanoscopy, 2(7), 2013.

Huang, Kevin

Hybertsen, Mark

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).

Idrobo, Juan

J. Lee, et al., "Stabilization of grapheme nanopore," PNAS 111, 7522 (2014).

Y.-M. Kim, A. Morozovska, E. Eliseev, M. P. Oxley, R. Mishra, S. M. Selbach, T. Grande, S. T. Pantelides, S. V. Kalinin, A. Y. Borisevich, "Direct observation of ferroelectric field effect and vacancy-controlled screening at the BiFeO3-LaxSr1−xMnO3 interface," Nature Mater. (2014). dx.doi.org/10.1038/nmat4058

J. Lin et al., "Flexible metallic nanowires with self-adaptive contacts to semiconducting transition-metal dichalcogenide monolayers," Nature Nanotechnology 9, 436 (2014).

R. Mishra et al., Y.-M. Kim, J. Salafranca, S. K. Kim, S. Chang, A. Bhattacharya, D. D. Fong, S. J. Pennycook, S. T. Pantelides, A. Y. Borisevich, "Oxygen-vacancy-induced polar behavior in (LaFeO3)2/(SrFeO3) superlattices," Nano Letters 14, 2694 (2014).

J. Ren, et al., "Kondo Effect of Cobalt Adatoms on a Graphene Monolayer Controlled by Substrate-Induced Ripples," Nano Letters 14, 4011 (2014).

F.J. Nelson et al., "Electronic Excitations in Graphene in the 1�50 eV Range: The π and π + σ Peaks Are Not Plasmons," Nano Letters 14, 3827 (2014).

J.Salafranca, et al., "Competition between Covalent Bonding and Charge Transfer at Complex-Oxide Interfaces," Phys. Rev. Lett. 112, 196802 (2014).

N. Biskup et al., "Insulating Ferromagnetic LaCoO3−δ Films: A Phase Induced by Ordering of Oxygen Vacancies," Phys. Rev. Lett. 112, 087202 (2014).

C. Li et al., "Grain-Boundary-Enhanced Carrier Collection in CdTe Solar Cells," Phys. Rev. Lett 112, 156103 (2014).

R. Ishikawa, R. Mishra, A. R. Lupini, S. D. Findlay, T. Taniguchi, S. T. Pantelides, S. J. Pennycook, "Direct observation of dopant atom diffusion in a bulk semiconductor crystal enhanced by a large size-mismatch," Phys. Rev. Lett. (2014). (In press)

R. Mishra, et al., "Long-range ferromagnetic ordering in manganese-doped two-dimensional dichalcogenides," Phys Rev. B 88, 144409 (2013).

M.P. Oxley at al., "Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure,"" Microsc. Microanal. 20, 784 (2014).

Ihme, Matthias

Vie, A., Franzelli, B., Gao, Y, Lu, T., Wang, H., and Ihme, M., "Analysis of segregation and bifurcation in turbulent spray flames: A 3D counterflow configuration." Proceedings of the Combustion Institute, 2014, in press, http://dx.doi.org/10.1016/j.proci.2014.06.083

Rankin, B. A., Ihme, M., and Gore, J. P., "Quantitative Model-Based Imaging of Mid-Infrared Radiation from a Turbulent Nonpremixed Jet Flame and Plume." Combustion and Flame, under review, 2014.

Chan, W. L., Kolla, H., Chen, J. H., and Ihme, M., "Assessment of model assumptions and budget terms of the unsteady flamelet equations for a turbulent reacting jet-in-cross- flow." Combustion and Flame, 161, 26012613, 2014.

Franzelli, B., Vie, A., and Ihme, M., "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.

See, Y. C., Hao, W., Wang, Q., and Ihme, M., "A Dynamic Flame-topology Adaptive Modeling Approach for Complex Combustion Configurations." to be presented at AIAA- SciTech, 5 9 January 2015, Kissimmee, FL.

1. S. P. Roy, P. G. Arias, V. R. Lecoustre, H. G. Im, D. C. Haworth, A. Trouvé, Development of High Fidelity Soot Aerosol Dynamics Models using Method of Moments with Interpolative Closure. Aerosol Science and Technology. 48 (2014), 379-391.

2. V. R. Lecoustre, P. G. Arias, S. P. Roy, H. G. Im, T. F. Lu, D. C. Haworth, A. Trouvé, Direct Numerical Simulations of Non-premixed Ethylene-Air Flames: Local Flame Extinction Criterion. Combustion and Flame. In Press. (2014).

Ivanov, Ivaylo

1. Kossmann, B. & Ivanov, I.* Alkylpurine Glycosylase D employs DNA sculpting as a strategy to extrude and excise damaged bases PLOS Computational Biology (2014), 10, e1003704 doi: 10.1371/journal.pcbi.1003704

2. Yan, L., Yan, C., Su, H., Qian, K., Wofford, S., Zhao, X., Ivanov, I.* & Zheng Y.G.* Diamidine compounds as selective inhibitors of protein arginine methyltransferase 1 Journal of Medicinal Chemistry (2014) 57, 2611-2622, doi: 10.1021/jm401884z

3. Xu, X., Guardiani, C., Yan, C. & Ivanov, I.* Opening pathways of the DNA clamps proliferating cell nuclear antigen and Rad9-Rad1-Hus1. Nucleic Acids Research (2013) 41, 10020-10031, doi:10.1093/nar/gkt810.

Jacobsen, Robert

First Results from the LUX Dark Matter Experiment at the Sanford Underground Research Facility Phys. Rev. Lett. 112, 091303 Published 4 March 2014 D. S. Akerib et al. (LUX Collaboration)

Jain, Atul

El-Masri, B. and AK Jain (2014) Scaling the ISAM Land Surface Model Through Parallelization of Inter-Component Data Transfer, Agr. Forest Meteorol. (Submitted)

Fisher, JB, M Sikka, WC Oechel, DN Huntzinger, JR Melton, CD Koven, A Ahlström, AM Arain, I Baker, JM Chen, P Ciais, C Davidson, M Dietze, B El-Masri, D Hayes, C Huntingford, AK Jain, PE Levy, MR Lomas, B Poulter, D Price, AK Sahoo, K Schaefer, H Tian, E Tomelleri, H Verbeeck, N Viovy, R Wania, N Zeng, and CE Miller (2014): Carbon cycle uncertainty in the Alaskan Arctic, Biogeosciences, 11, 4271-4288, doi:10.5194/bg-11-4271-2014.

Le Quéré C, GP Peters, RJ Andres, RM Andrew, T Boden, P Ciais, P Friedlingstein, RA Houghton, G Marland, R Moriarty, S Sitch, P Tans, A Arneth, A Arvanitis, DCE Bakker, L Bopp, JG Canadell, LP Chini, SC Doney, A Harper, I Harris, JI House, AK Jain, SD Jones, E Kato, RF Keeling, KK Goldewijk, A Körtzinger, C Koven, N Lefèvre, F Maignan, A Omar, T Ono , G-H Park, B. Pfeil, B Poulter, MR Raupach, P Regnier, C Rödenbeck, S Saito, J Schwinger, J Segschneider, BD Stocker, B Tilbrook, S van Heuven, N Viovy, R Wanninkhof, A Wiltshire, and S Zaehle (2014), Global carbon budget 2013, Earth Syst. Sci. Data, doi:10.5194/essd-6-1-2014.

Miller P., Robeson, M., El-Masri, B., Barman, R., Zheng, G., Jain, AK, Kale., L. (2014) Scaling the ISAM land surface model through parallelization of inter-component data transfer. Proceeding of the International Conference of Parallel Processing.

Jankowski, Eric

Jankowski, Marsh, and Jayaraman, "Computationally Linking Molecular Features of Conjugated Polymers and Fullerene Derivatives to Bulk Heterojunction Morphology", Macromolecules 2013

Marsh, Jankowski, and Jayaraman, "Controlling the Morphology of Model Conjugated Thiophene Oligomers through Alkyl Side Chain Length, Placement, and Interactions", Macromolecules 2014

Jardin, Stephen

S. Miyamoto, A. Isayama, I. Bandyopadhyay, S. C. Jardin, et al. "Inter-code comparison benchmark between DINA and TSC for ITER disruption modelling", Nuclear Fusion 54 083002 (2014)

H. Strauss, L. Sugiyama, R. Paccagnella, J. Breslau S. Jardin "Tokamak toroidal rotation caused by AVDEs and ELMs", Nuclear Fusion 54 043017 (2014)

IT Chapman, D. Brunetti, P. Buratti, W. Cooper, J. Graves, J. Harrison, J. Holgate, S. Jardin, S.lSabbagh, K. Tritz, "Three dimensional distortions of the tokamak plasma boundaryL I. Boundary displacements in the presence of saturated MHD instabilites, Nuclear Fusion 54 083007 (2014)

. L. Sugiyama, "Compressible magnetohyhdrodynamic sawtooth crash", Phys. Plasmas 21 022510 (2014)

S. C. Jardin, "MHD Simulations for Fusion Applications", Panoramas & Syntheses 38 (2013) , 177-235 (A publication of the French Mathematical Society)

S. Sabbagh, et al, Overview of physics results from the conclusive operation of NSTX, Nuclear Fusion 54 043017 (2013)

R. Raman, D. Mueller, S. Jardin, et al. Non-inductive plasma start-up on NSTX and projections to NSTX-U using transient CHI, Nuclear Fusion 53 073017 (2013)

H. Strauss, R. Paccagnella, J. Breslau, S. Jardin, Sideways wall force produced during tokamak disruptions, Nuclear Fusion 53 073018 (2013)

. M. Greenwald, et al, "Overview of experimental results and code validation activities at Alcator C-Mod", Nuclear Fusion 53 SI 104004 (2013)

. R. J. Groebner, et al, "Improved understanding of physics processes in pedestal structure, leading to improved predictive capability for ITER", Nuclear Fusion 53 093024 (2013)

. Delgado-Aparicio and L. Sugiyama, et al, "On the formation and stability of long-lived impurity-ion snakes in Alcator C-Mod", Nuclear Fusion 53 043019 (2013)

. L. Sugiyama, "On the formation of m=1, n=1 density snales", Physics of Plasmas 20 032504 (2013)

. Delgado-Aparicio, L. Sugiyama, et al, "Formation and Stability of Impurity Snakes in Tokamak Plasmas", Phys. Rev. Lett 110 065006 (2013)

Jayaraman, Arthi

H. Marsh, E. Jankowski, A. Jayaraman*, Controlling the morphology of model conjugated thiophene oligomers through alkyl side chain length, placement and interactions . Macromolecules 47 (8), 27362747 (2014)

B. Lin, T. Martin, A. Jayaraman*, Decreasing Polymer Flexibility Improves Wetting and Dispersion of Polymer Grafted Particles in a Chemically Identical Polymer Matrix ACS Macroletters, (2014) 3, pp 628632

T. Martin, A. Jayaraman*, Effect of Matrix Bidispersity on the Morphology of Polymer Grafted Nanoparticle filled Polymer Nanocomposites J. Polymer Science B: Polymer Physics (2014) (accepted to the Special Issue on Hairy Nanoparticles)

C. Estridge, A. Jayaraman*, Assembly of diblock copolymer functionalized spherical nanoparticles as a function of copolymer composition . J. Chem Phys (2014) 140 (14) 144905

Jellinek, Julius

P. J. Dietrich, T. Wu, A. Sumer, J. A. Dumesic, J. Jellinek, W. N. Delgass, F. H. Ribeiro, and J. T. Miller AQUEOUS PHASE GLYCEROL REFORMING WITH Pt AND PtMo BIMETALLIC NANOPARTICLE CATALYSTS: THE ROLE OF THE Mo PROMOTER Top. Catal. 56, 1814-1828 (2013)

A. W. Pelzer, J. Jellinek, and K. A. Jackson H2 REACTIONS ON PALLADIUM CLUSTERS J. Phys. Chem. A 117, 10407-10415 (2013)

J. M. Lopez-Encarnacion, K. K. Tanabe, M. J. A. Johnson, and J. Jellinek CHARACTERIZING METAL COORDINATION ENVIRONMENTS IN POROUS ORGANIC POLYMERS: A JOINT DENSITY FUNCTIONAL THEORY AND EXPERIMENTAL INFRARED SPECTROSCOPY STUDY Chem. Eur. J. 19, 13646-13651 (2013) - Highlighted on the cover of the journal.

Li Ma, K. A. Jackson, J. Wang, M. Horoi, and J. Jellinek INVESTIGATING THE METALLIC BEHAVIOR OF Na CLUSTERS USING SITE SPECIFIC POLARIZABILITIES Phys Rev. B 89, 035429(1-10) (2014)

J.-H. Lee, G. Luo, I. C. Tung, S.-H. Chang, Z. Luo, M. Malshe, M. Gadre, A. Bhattacharya, S. M. Nakhmanson, J. A. Eastman, H. Hong, J. Jellinek, D. Morgan, D. D. Fong, and J. W. Freeland DYNAMIC LAYER REARRANGEMENT DURING GROWTH OF LAYERED OXIDE FILMS BY MOLECULAR BEAM EPITAXY Nature Materials 13, 879-883 (2014).

J. Jellinek TRANSITION FROM ATOMS TO CLUSTERS TO CONDENSED MATTER Adv. Chem. Phys. (in pres).

Jena, Puru

Behera, S., Samanta, D., and Jena, P.: Nitrate Superhalogens as Building Blocks of Hypersalts, J. Phys. Chem. A 117, 5428 (2013)

Knight, D. A., Zidan, R., Lascola, R., Mohtadi, R., Ling, C., Sivasubramaniam, P. K., Kaduk, J. A., Hwang, S.-J., Samanta, D., and Jena, P.: Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH4)3 via the Formation of the Hypersalt K[Al(BH4)4], J. Phys. Chem. C 117, 19905 (2013)

Vetter, K., Proch, S., Ganetfor, G. F., Behera, S., and Jena, P.: Hydrogen mimicking the properties of coinage metal atoms in Cu and Ag monohydrides clusters, Phys. Chem. Chem. Phys. 15, 21007 (2013)

Wang, H., Zhang, X., Jae Ko, Y., Grubisic, A., Li, X., Gantefoer, G., Schnoeckel, H., Eichhorn, B. W., Lee, M. S., Jena, P., Kandalam, A., K., Kiran, B., and Bowen, K. H.: Aluminum Zintl Anion Moieties within Sodium Aluminum Clusters, J. Chem. Phys. 140, 054301 (2014)

Tao, K., Sun, Q., Wang, Q., Stepanyuk, V., and Jena, P.: Self-consistent Determination of Hubbard U for Explaining the Anomalous Magnetism of Gd13 Cluster, Phys. Rev. B 89, 085103 (2014)

Giri, S., Behera, S., and Jena, P.: Superalkalis and Sueprhalogens as building blocks of Supersalts, J. Phys. Chem. A 118, 638 (2014)

Child, B., Gronett, S., and Jena, P.: Aromatic Superhalogens, Chemistry- A European Journal 20, 4736 (2014)

Behera, S., , King, N., Samanta, D., and Jena, P.: Potential for ZrO clusters as replacement Pd catalyst, J. Chem. Phys. 141, 034301 (2014)

Giri, S., Moore, C. H., Mcleskey, J. T., and Jena, P.: Origin of Red-shift in the Photo absorption Peak in MEH-PPV Polymer, J. Phys. Chem. C 118, 13444 (2014)

Altarawneh, A., Behera, S., El-Kaderi, H., and Jena, P.: New insights into Carbon dioxide interactions with benzimidazole-linked polymers, Chem. Comm. 50, 3571 (2014)

Zhou, J., Giri, S., and Jena, P.: 18-electron rule inspired Zintl-like ions composed of all transition metals, Phys. Chem. Chem. Phys. 16, 20241(2014)

ONeal, K. R., Brinzari, T. V., Wright, J. B., Ma, C., Giri, S., Schlueter, J. A., Wang, Q., Jena, P., Liu, Z., and Musfeldt, J. Pressure-Induced Magnetic Crossover Driven by Hydrogen Bonding in CuF2(H2O)2(3-chloropyridine), Scientific Reports 4, 6054 (2014)

Graham, J. D. , Buytendyk, A. M., Zhang, X., Collins, E. L., Kiran, B., Gantefoer, Eichhorn, B. W., Gutsev, G. L., Behera, S., Jena, P., and Bowen, K. H.: Alanate Anion, AlH4-: Photoelectron Spectrum and Computations, J. Phys. Chem. A. 118, 8158 (2014).

Rao, B. K., Samanta, D., Joshi, S., Basu, K., Baldwin, S. D., Jha, A., Dukat, M., Glennon, R. A., and Jena, P.: Receptor-Ligand Interaction at 5-HT3 Serotonin Receptors: A Cluster Approach, J. Phys. Chem. A (in press)

Giri, S., Child, B., and Jena, P.: Organic Superhalogens, Chem. Phys. Chem. (in press)

Zhao, T., Zhang, S., Wang, Q., Kawazoe, Q., and Jena, P.: Tuning the Properties of Silicene with Magnetic Superhalogens, Phys. Chem. Chem. Phys. (in press)

Jena, P. and Castleman, Jr., A. W.: Mass spectrometry and its role in advancing cluster science, Int. J. Mass Spectroscopy (in press)

Jenko, Frank

Controlling Turbulence in Present and Future Stellarators P. Xanthopoulos, H. E. Mynick, P. Helander, Yu. Turkin, F. Jenko, T. Goerler, D. Told, G. G. Plunk, T. Bird and J. H. E. Proll, accepted for publication in Phys. Rev. Lett.

Collision-Dependent Power Law Scalings in Two-Dimensional Gyrokinetic Turbulence S. S. Cerri, A. Banon Navarro, F. Jenko, and D. Told, Phys. Plasmas 21, 082305 (2014)

Phase Space Scales of Free Energy Dissipation in Gradient-Driven Gyrokinetic Turbulence D. R. Hatch, F. Jenko, V. Bratanov, and A. Banon Navarro, J. Plasma Phys. 80, 531 (2014)

The Energetic Coupling of Scales in Gyrokinetic Plasma Turbulence B. Teaca, A. Banon Navarro, and F. Jenko, Phys. Plasmas 21, 072308 (2014)

Applications of Large Eddy Simulation Methods to Gyrokinetic Turbulence A. Banon Navarro, B. Teaca, F. Jenko, G. W. Hammett, T. Happel, and ASDEX Upgrade Team, Phys. Plasmas 21, 032304 (2014)

Finite Ballooning Angle Effects on Ion Temperature Gradient Driven Mode in Gyrokinetic Flux Tube Simulations R. Singh, S. Brunner, R. Ganesh, and F. Jenko, Phys. Plasmas 21, 032115 (2014)

Aspects of the non-zonal transition M. J. Pueschel, P. W. Terry, and D. R. Hatch, Phys. Plasmas 21, 055901 (2014)

Subdominant Modes in Zonal-Flow-Regulated Turbulence K. D. Makwana, P. W. Terry, M. J. Pueschel, and D. R. Hatch, Phys. Rev. Lett. 112, 095002 (2014)

The effect of magnetic flutter on residual flow P. W. Terry, M. J. Pueschel, D. Carmody, and W. M. Nevins, Phys. Plasmas 20, 112502 (2013)

Towards Optimal Explicit Time-Stepping Schemes for the Gyrokinetic Equations H. Doerk and F. Jenko, Comp. Phys. Comm. 185, 1938 (2014)

Ion Temperature Profile Stiffness: Nonlinear Gyrokinetic Simulations and Comparison with Experiment J. Citrin, F. Jenko, P. Mantica, D. Told, C. Bourdelle, R. Dumont, J. Garcia, J. W. Haverkort, G. M. D. Hogeweij, T. Johnson, M. J. Pueschel, and JET-EFDA contributors, Nucl. Fusion 54, 023008 (2014)

Characterizing Turbulent Transport in ASDEX Upgrade L-mode Plasmas via Nonlinear Gyrokinetic Simulations D. Told, F. Jenko, T. Goerler, F. J. Casson, E. Fable, and ASDEX Upgrade Team, Phys. Plasmas 20, 122312 (2013)

Transition Between Saturation Regimes of Gyrokinetic Turbulence D. R. Hatch, F. Jenko, A. Banon Navarro, and V. Bratanov, Phys. Rev. Lett. 111, 175001 (2013)

Nonlinear Stabilization of Tokamak Microturbulence by Fast Ions J. Citrin, F. Jenko, P. Mantica, D. Told, C. Bourdelle, J. Garcia, J. W. Haverkort, G. M. D. Hogeweij, T. Johnson, and M. J. Pueschel, Phys. Rev. Lett. 111, 155001 (2013)

On Secondary and Tertiary Instability in Electromagnetic Plasma Microturbulence M. J. Pueschel, T. Goerler, F. Jenko, D. R. Hatch, and A. J. Cianciara, Phys. Plasmas 20, 102308 (2013)

Properties of High-Beta Microturbulence and the Non-Zonal Transition M. J. Pueschel, D. R. Hatch, T. Goerler, W. M. Nevins, F. Jenko, P. W. Terry, and D. Told, Phys. Plasmas 20, 102301 (2013)

Global Gyrokinetic Simulations of TEM Microturbulence T. Vernay, S. Brunner, L. Villard, B. F. McMillan, S. Jolliet, A. Bottino, T. Goerler, and F. Jenko, Plasma Phys. Contr. Fusion 55, 074016 (2013)

Global and Local Gyrokinetic Simulations of High-Performance Discharges in View of ITER F. Jenko et al., Nucl. Fusion 53, 073003 (2013)

Ji, Chueng Ryong

C.-R.Ji, W. Melnitchouk and A.W. Thomas, "Anatomy of relativisitic pion loop corrections to the electromagnetic nucleon coupling", Phys. Rev. D88, 076005 (2013)

H.-M.Choi and C.-R.Ji, "Self-consistent covariant description of vector meson decay constants and chirality-even quark-antiquark distribution amplitudes up to twist-3 in the light-front quark model", Phys. Rev. D89, 033011 (2014)

B.L.G.Bakker and C.-R.Ji, "Nuclear Chromodynamics: Novel nuclear phenomena predicted by QCD", Prog. Part. Nucl. Phys. 74, 1 (2014)

Jiang, De-en

Liu, H. J.; Dai, S.; Jiang, D. E.* "Molecular Dynamics Simulation of Anion Effect on Solubility, Diffusivity, and Permeability of Carbon Dioxide in Ionic Liquids", Ind. Eng. Chem. Res., 53, 10485-10490 (2014).

Liu, H. J.; Dai, S.; Jiang, D. E.* "Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations", J. Phys. Chem. B, 118, 2719 (2014).

Liu, H. J.; Chen, Z. F.; Dai, S.; Jiang, D. E.* "Selectivity trend of gas separation through nanoporous graphene", J. Solid State Chem., DOI: 10.1016/j.jssc.2014.01.030.

Liu, H. J.; Dai, S.; Jiang, D. E.* "Structure and Dynamics of CO2 and N2 in a Tetracyanoborate Based Ionic Liquid", Phys. Chem. Chem. Phys., 16, 1609-1613 (2014).

Albrecht, P.; Jiang, D. E.; Mullins, D. R.* "CO2 Adsorption as a Flat-lying, Tri-dentate Carbonate on CeO2(100)", J. Phys. Chem. C, 118, 9042 (2014).

Qiao, Rui

Wu, Z. L.*; Jiang, D. E.; Mann, A.; Mullins, D. R.; Qiao, Z. A.; Allard, L.; Zeng, C.; Jin, R.; Overbury, S. H. "Thiolate Ligands as a Double-edged Sword for CO Oxidation on CeO2-Supported Au25(SR)18 Nanoclusters", J. Am. Chem. Soc., 136, 6111 (2014).

1.El-Asrag, H. A., & Ju, Y. (2014). Direct numerical simulations of NOx effect on multistage autoignition of DME/air mixture in the negative temperature coefficient regime for stratified HCCI engine conditions. Combustion and Flame, 161(1), 256-269.

2.Sun, W., Won, S.H., Gou, X.L., Ju, Y., Multi-scale Modeling of Dynamics and Ignition to Flame Transitions of High Pressure Stratified n- heptane/toluene Mixtures, Proceedings of the Combustion Institute, Vol.35, 2014, in press.

3.Dai, P., Chen, Z., Chen, S., & Ju, Y. (2014). Numerical experiments on reaction front propagation in n-heptane/air mixture with temperature gradient, Proceedings of the Combustion Institute, Vol.35, 2014, in press.

4.Ju, Y. (2014). Recent progress and challenges in fundamental combustion research. Advances in Mechanics, 44, 201402.

Kalyanaraman, Ananth

J. Daily, A. Kalyanaraman, S. Krishnamoorthy, A. Vishnu. A work stealing based approach for enabling scalable optimal sequence homology detection. Journal of Distributed and Parallel Computing (JPDC), in press. DOI: 10.1016/j.jpdc.2014.08.009

Kanai, Yosuke

1. "Modeling Time-Coincident Ultrafast Electron Transfer and Solvation Processes at Molecule- Semiconductor Interfaces" L. Li*, P. Giokas*, Y. Kanai, A. Moran, J. Chem. Phys. 140, 234109 (2014). * Equal contributions

2. "Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions" Y. Yao, Y. Kanai, M. Berkowitz, J. Phys. Chem. Lett. 5, 2711 (2014).

3. "Dependence of Water Dynamics on Molecular Adsorbates near Hydrophobic Surface: A First Principles Molecular Dynamics Study" D. Lee, E. Schwegler, Y. Kanai, J. Phys. Chem. C. 118, 8508 (2014).

4. "Theoretical Oxidation State Analysis of Ru-(Bpy)3: Influence of Water Solvation and Hubbard Correction in First Principles Calculations" K. G. Reeves and Y. Kanai, J. Chem. Phys. 141, 024305 (2014).

Kara, Abdelkader

1) J. Matos, T. Rojas, H. Yildirim and A. Kara On the role of long range interactions for the adsorption of sexithiophene on Ag(110) surface. J. Chem. Phys., 140 144703 (2014).

2) S. Gottardi, K. Muller, J.C. Moreno-Lopez, H. Yildirim, U. Meinhardt, M. Kivala, A. Kara, M. Stohr. Cyano- functionalized triarylamines on Au(111): competing intermolecular and molecule/substrate interactions. Adv. Mater. Int., 1, 1300025 (2014).

3) M.R. Tchalala, H. Enriquez, H. Yildirim, A. Kara, A.J. Mayne, G. Dujardin, M. Air Ali and H. Oughaddou Atomic and electronic structure of the (sqrt13xsqrt13)R13.9 silicene sheet on Ag(111). Appl. Surf. Sci., 303, 61-66 (2014).

4)H. Yildirim, T. Greber, A. Kara Trends in Adsorption Characteristics of Benzene Transition Metal Surfaces: Role of Surface Chemistry and Van Der Waals Interactions. The J. of Phys. Chem. C 117, 20572-20583 (2013).

5)H. Yildirim, A. Kara Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu (111): Characteristics of Weak Physisorption versus Strong Chemisorption. The J. of Phys. Chem. C 117 (6), 2893-2902 (2013).

Karplus, Martin

G. Zheng, M. Shaefer and M. Karplus, "Hemoglobin Bohr Effects: Atomic Origin of the Histidine Residue Contributions.", Biochemistry, 52, 47, 8539, 2013.

V. Ovchinnikov and M. Karplus, "Investigations of a-helix -> b-sheet transition pathways in a miniprotein using the finite-temperature string method", J. Chem . Phys. 140, 17, 175103, 2013.

I. Kalgin, S. Chekmarev and M. Karplus "First Passage Analysis of the Folding of a b-sheet Miniprotein : Is it more Realistic Than the Standard Equilibrium Approach?" J. Phys. Chem. B, 118, 16, 4287, 2013.

D. Doron, A. Kohen, K. Nam, and D.T. Major "How accurate are transition states from simulations of enzymatic reactions?", J. Chem. Theory Comput. 10, 1863, 2014

M. Karplus, "Development of Multiscale Models fo Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture)", Angew. Chem. Int. Ed. 53, 9992, 2014

M.-C. Lee, K Nam and S. Lee "The spontaneous replication error and the mismatch discrimination mechanisms of human DNA polymerase b" Nucleic Acids Research, in press doi: 10.1093/nar/gku789

K. Nam, "Acceleration of ab initio QM/MM calculations under periodic boundary conditions by multiscale and multiple time step approaches", J. Chem. Theory Comput., accepted.

Kasen, Daniel

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

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., 2014, "Monte Carlo Radiation Hydrodynamics with Implicit Methods", arXiv:1404.4652, submitted to Astrophysical Journal

Fernandez, R., Kasen, D., Metzger, B., Quataert, E., "Outflows from accretion disks formed in neutron star mergers: effect of black hole spin", submitted to Monthly Notices of the Royal Astronomical Society

Kathmann, Shawn

S.J. Cox, Z. Raza, S.M. Kathmann, B. Slater, and A. Michaelides, "The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals", Faraday Discussions, in press (2013).

S.M. Kathmann, B. Sellner, A.J. Alexander, and M. Valiev, "Beyond Classical Theories", Proceedings of the 19th International Conference on Nucleation and Atmospheric Aerosols - AIP Conference Proceedings, 1527, 109, doi:10.1063/1.4803215 (2013).

J.L. Stinson, S.M. Kathmann, and I.J. Ford, "Empirical Valence bonds: A reactive classical potential for sulphuric acid and water", Proceedings of the 19th International Conference on Nucleation and Atmospheric Aerosols - AIP Conference Proceedings, 1527, 266, doi:10.1063/1.4803255 (2013).

Cover Article. B. Sellner, M. Valiev, and S.M. Kathmann, "Charge and Electric Field Fluctuations in Aqueous NaCl Electrolytes", Journal of Physical Chemistry B, 117, 10869 (2013). This work was highlighted in DOE's Pulse (Science and Technology Highlights from the DOE National Laboratories), "Strong forces at work in simple table salt", 397, Sept. 16, (2013) http://web.ornl.gov/info/news/pulse/no397/story3.shtml

J.L. Stinson, S.M. Kathmann, and I.J. Ford, "Dynamical consequences of a constraint on the Langevin thermostat in molecular cluster simulation", Molecular Physics, DOI:10.1080/00268976.2014.917732 (2014).

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, accepted, (2014).

Kaviany, Massoud

Melnick, C., Kaviany, M., and Kim, M.H., "Roles of Core-Shell and ?-Ray Kinetics in Layered BN ?-Voltaic Efficiency," Journal of Applied Physics, 113:063703, 2013.

Shin, S.H, Melnick, C., and Kaviany, M., "Heterobarrier for Converting Hot-Phonon Energy to Electric Potential," Physical Review B, 87:075317-1-6, 2103.

Ji, H.S., Kim, H., Lee. C.H., Rhyee, J.S., Kim, M.H., Kaviany, M., and Shim, J.H., "Vacancy-suppressed lattice conductivity of high-ZT In4Se3-x," Physical Review B, 87:125111-1-7, 2103.

Kim, H.C. and Kaviany, M., "Coupled polaron-phonon effects on Seebeck coefficient and lattice conductivity of B13C2 from first principles," Physical Review B, 87:155133-1-6, 2013.

Vandadi, V., Park, C.W., and Kaviany, M., "Superadiabatic Radiant Porous Burner with Preheater and Radiation Corridors," International Journal of Heat and Mass Transfer, 64:680-688, 2013.

Shin, S.H, and Kaviany, M., "Entropy production in hot-phonon energy conversion to electric potential," Journal of Applied Physics, 114:083710-1-9, 2013.

Gibbs, Z.M., Kim, H.C., Wang, H., White, R., Drymiotis, F., Kaviany, M., and Snyder, G.J., "Temperature Dependent Band Gap in PbX (X = S, Se, Te): Overturning a Decades Old Belief of Band Convergence," Applied Physics Letters, 103:262109-1-5, 2013.

Shin, S.H., Melnick, C., and Kaviany, M., "Phonon Recycling," Bulletin of Japan Society of Mechanical Engineers, Mechanical Engineering Reviews (inaugural issue) 1:TEP0002-1-10, 2014.

Yu, S.H. and Kaviany, M., ?Electrical, thermal and species transport properties of liquid eutectic Ga-In and Ga-In-Sn from first principles,? Journal of Chemical Physics, 140:064303-1-8, 2014.

Kim, H.C. and Kaviany, M.,"Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics," Journal of Applied Physics, 115:123510-1-8, 2014.

Chi, H., Liu, W., Kim. H.C., Thomas, J.C., Shi, G.S., Sun, K., Abeykoon, M., Bozin, E.S., Shi, X.Y., Li, Q., Shi, X., Kioupakis, E., Van der Ven, A., Kaviany, M., and Uher, C., "?Low-temperature structural and transport anomalies in Cu2Se," Physical Review B, 8:195209-1-5, 2014.

Kent, Paul

Khain, Alexander

Lynn et al:, 2014: "The sensitivity of Hurricane Irene to aerosols and ocean coupling: simulations with WRF spectral in microphysics". Conditionally accepted in JAS.

Khanna, Shiv

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).

Enhanced magnetic anisotropy in cobalt-carbide nanoparticles. A.A. El-Gendy, M. Qian, Z.J. Huba, S.N. Khanna, E.E. Carpenter. Appl. Phys. Lett. 104, 023111 (2014).

Kilin, Dmitri

1. Stephanie Jensen, Dmitri Kilin, Electronic properties of nickel doped TiO₂ anatase Journal of Physics Condensed Matter, 2014 Ref: CM/502047/SPE, JPCM-102291.R1

2. Ge Yao, Qingguo Meng, Mary Berry, Stanley May, Dmitri Kilin, Molecular dynamics in finding nonadiabatic coupling for beta-NaYF4: Ce(3+) nanocrystals, Molecular Physics, 2014, DOI:10.1080/00268976.2014.972475

3. Shuping Huang and Dmitri S. Kilin, Charge Transfer, Luminescence, and Phonon Bottleneck in TiO2 Nanowires Computed by Eigenvectors of Liouville Superoperator J. Chem. Theory Comput., 2014, 10 (9), pp 39964005 DOI: 10.1021/ct5004093

4. Shuping Huang, Talgat M. Inerbaev, and Dmitri S. Kilin, Excited State Dynamics of Ru10 Cluster Interfacing Anatase TiO2(101) Surface and Liquid Water J. Phys. Chem. Lett., 2014, 5 (16), pp 28232829 DOI: 10.1021/jz501221k

5. Yulun Han, David A. Micha, Dmitri S. Kilin Ab initio study of the photocurrent at the Au/Si metalsemiconductor nanointerface, Molecular Physics, 2014 DOI:10.1080/00268976.2014.944598

6. Qingguo Meng, Jiangchao Chen, Dmitri Kilin Proton reduction at surface of transition metal nanocatalysts Molecular Simulations, 2014 DOI:10.1080/08927022.2014.911871

7. Jiangchao Chen, Andrew M. Hochstatter, Dmitri Kilin, P. Stanley May, Qingguo Meng, Mary T. Berry, Photofragmentation of Gas-Phase Lanthanide Cyclopentadienyl Complexes: Experimental and Time-Dependent Excited-State Molecular Dynamics Organometallics, 2014, 33 (7), pp 15741586 DOI: 10.1021/om400953q

8. Shuping Huang and Dmitri S. Kilin (2014). Anatase TiO2 Nanowires, Thin Films, and Surfaces: Ab initio Studies of Electronic Properties and Non-adiabatic Excited State Dynamics . MRS Proceedings, 1659, pp 129-134. doi:10.1557/opl.2014.354.

9. Dayton J. Vogel and Dmitri S. Kilin (2014). Electron Dynamics of Solvated Ti(OH)4 . MRS Proceedings, 1647, mrsf13-1647-gg08-07 doi:10.1557/opl.2014.91.

10. G Yao, S Huang, MT Berry, PS May, DS Kilin, Non-collinear spin DFT for lanthanide ions in doped hexagonal NaYF4 Molecular Physics, 2014, 112 (3-4), 546-556 DOI:10.1080/00268976.2013.878045

11. Jon Vogel, Dmitri Kilin Electron dynamics of solvated Titanium Hydroxide, Molecular Physics, 2014, TMPH-2014-0226.R1

12. Qingguo Meng, Mary Berry, P. Stanley May, Dmitri Kilin, Time-resolved Electronic and optical properties of a thiolate protected Au38 nanocluster, Molecular Physics, 2014, in review, TMPH-2014-0242.R1

Kilina, Svetlana

1. 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 (accepted, DOI: http://dx.doi.org/10.1021/jz502017u)

2. 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. (submitted 9/2014)

S. Gangopadhyay*, A. E. Masunov, and S. Kilina; Accurate 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, 2060520612

Kim, Jihan

1. Jihan Kim, Li-Chiang Lin, Kyuho Lee, Jeffrey B. Neaton, and Berend Smit: Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations, Journal of Physical Chemistry C, 2014, 118, 2694.

2. Cory M. Simon, Jihan Kim, Li-Chiang Lin, Richard L. Martin, Maciej Haranczyk, and Berend Smit: Optimizing nanoporous materials for gas storage, Physical Chemistry Chemical Physics, 2014, 16, 5499.

King, Jacob

Kioupakis, Emmanouil

1. D. Bayerl and E. Kioupakis, Visible-Wavelength Polarized Light Emission with Small-Diameter InN Nanowires, Nano Letters 
14, 3709-3714 (2014), doi: 10.1021/nl404414r (cover article)

2. G. Shi and E. Kioupakis, Electronic and Optical Properties of Nanoporous Silicon for Solar-Cell Applications, Submitted

3. 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., Article ASAP, doi:10.1021/ic501327u

4. A. S. Toulouse, B. P. Isaacoff, G. Shi, M. Matuchov�, E. Kioupakis and R. Merlin, Frenkel-like Wannier- Mott Excitons in Few-Layer PbI2, Submitted (http://arxiv.org/abs/1408.1942)

5. G. Shi and E. Kioupakis, Quasiparticle band structures and thermoelectric transport properties of p- type SnSe, Submitted (http://arxiv.org/abs/1406.1218)

Kirschner, Denise

Davis, G; Marino, S.; Marrs, CF; Gilsdorf, JR; Dawid, S; Kirschner, D. Phase Variation and Host Immunity Against High Molecular Weight (HMW) Adhesins Shape Population Dynamics of Nontypeable Haemophilus influenzae Within Human Hosts (in press) J. Theor. Biol. 2014.

Linderman, JL, Hunt A, Marino, S, Fallahi-Sichani, M, Kirschner, D. Tuneable resolution as a approach to study multi-scale, multi-organ models in systems biology WIRES Systems Biology and Medicine, 2014 doi: 10.1002/wsbm.1270

Linderman JJ, Kirschner DE. In silico models of M. tuberculosis infection provide a route to new therapies, Drug Discov Today: Dis Model (2014), http://dx.doi.org/10.1016/j.ddmod.2014.02.006.

Gong, C, Linderman, JL and Kirschner, D. Harnessing the heterogeneity of T cell differentiation fate to fine-tune generation of effector and memory T cells Frontiers in T cell Biology, published 2014.

Teresa Repasy, Jinhee Lee, Simeone Marino, Nuria Martinez, Denise E. Kirschner, Gregory Hendricks, Stephen Baker, Andrew A. Wilson, Darrell N. Kotton, Hardy Kornfeld, Intracellular Bacillary Burden Reflects a Burst Size for Mycobacterium tuberculosis In Vivo, PLOS 2013, DOI: 10.1371/journal.ppat.1003190, PMID: 23436998, PMCID: 3578792

Giorgio Guzzetta, Denise Kirschner, The Roles of Immune Memory and Aging in Protective Immunity and Endogenous Reactivation of Tuberculosis, PLoS One 2013, DOI: 10.1371/journal.pone.0060425, PMID: 23580062, PMCID: 3620273

M. El-Kebir, M. van der Kuip, A.M. van Furth, D.E. Kirschner, Computational modeling of tuberculosis meningitis reveals an important role for tumor necrosis factor-α, JTB 2013, pp 43-53, PMID: 23542051, PMCID: n/a, NIHMSID: 470247

Myers AJ, Marino S, Kirschner DE, Flynn JL, Inoculation Dose of Mycobacterium tuberculosis Does Not Influence Priming of T Cell Responses in Lymph Nodes, J Immunol. 2013 Apr 1 [Epub ahead of print], PMID: 23547119, PMCID: n/a

Gong C, Mattilla J, Miller M, Flynn J, Linderman JJ, Kirschner DE. Predicting lymph node output efficiency through systems biology. J. Theor. Biol. , pp. 169-184. 2013 http://dx.doi.org/10.1016/j.jtbi.2013.06.01

Cilfone, N. A., C. R. Perry, D. E. Kirschner, and J. J. Linderman. 2013. Multi-scale modeling predicts a balance of tumor necrosis factor-alpha and interleukin-10 controls the granuloma environment during Mycobacterium tuberculosis infection. PLoS One 8:e68680, PMID: 23869227; PMC: 3711807

Mattila JT, Ojo OO, Kepka-Lenhart D, Marino S, Kim JH, Eum SY, Via LE, Barry CE 3rd, Klein E, Kirschner DE, Morris SM Jr, Lin PL, Flynn JL. Microenvironments in tuberculous granulomas are delineated by distinct populations of macrophage subsets and expression of nitric oxide synthase and arginase isoforms. J Immunol. 2013. 191(2):773-84 ?Jun 7. [Epub ahead of print] PMID:23749634

Qin, S, Junecko, B, Lucero, c, Klamar, C, Trichel, A, Murphey-Corb, M, Tarwater, P, Kirschner, D, Reinhart, T. Simian immunodeficiency Virus Infection Potently Modulates Chemokine Networks and Immune Environments in Hilar Lymph Nodes of Cynomolgus Macaques JAIDS Aug 1;63(4):428-37 2013.

El-Kebir, M., van der Kuip, M, van Furth, M, Kirschner. D. Computational modeling of TB meningitis reveals an important role for TNF J. Theoretical Biology, Volume 328, 7 J2013, Pages 43?53 http://dx.doi.org/10.1016/j.jtbi.2013.03.008

Klein, Michael

A. Bankura, V. Carnevale, M. L. Klein Hydration structure of salt solutions from ab initio molecular dynamics Journal of Chemical Physics 138, 014501 (2013)

A. Bankura, V. Carnevale, M. L. Klein Hydration structure of Na+ and K+ from ab initio molecular dynamics based on modern density functional theory. Molecular Physics, doi: 10.1080/00268976.2014.905721

S. Dewan, V. Carnevale, A. Bankura, A. Eftekhari-Bafrooei, G. Fiorin, M. L. Klein, E. Borguet. Structure of Water at Charged Interfaces: A Molecular Dynamics Study. Langmuir, 2014, 30 (27), pp 80568065, doi:10.1021/la5011055

A. Bankura, A. Karmakar, V. Carnevale, A Chandra, M.L. Klein Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics, JOURNAL OF PHYSICAL CHEMISTRY C, doi:10.1021/jp506120t

"Star Cluster Formation in Turbulent, Magnetized Dense Clumps with Radiative and Outfow Feedback", Myers, A. T., Klein, R. I., Krumholz, M. R. & McKee, C. F. 2014, MNRAS, 439, 3420

"Magnetic Fields in Interstellar Molecular Clouds I. Comparison Between Simulations and Zeeman Observations", Li, P. S., McKee, C. F., & Klein, R. I. 2014, MNRAS, submitted.

Ko, Kwok

Faya Wang, Chris Adolphsen, Christopher Nantista, Gennady Stupakov, Liling Xiao, Surface RF Magnetic Field Enhancement due to Closely Spaced Cylindrical Protrusions, Appl. Phys. Lett., 104, 141601 (2014).

C. S. Hopper and J. R. Delayen, Superconducting Spoke Cavities for High-Velocity Applications, Phys. Rev. ST Accel. Beams 16, 102001 (2013).

Z. Wu, J. England, C. Ng, B. Cowan, C. McGuinness, C. Lee, M. Qi, and S. Tantawi, Coupling Power into Accelerating Mode of a 3-D Photonic Band-gap Woodpile Structure, Phys. Rev. ST. Accel. Beams, vol. 17, 081301, Aug. 2014.

Z. Wu and Chia-Ming Chang, Dielectric Laser Accelerators, Section VI.A, External Laser-to-Structure Coupling, Review of Modern Physics, in press, April. 2014.

A. Crittenden et al., Investigation into Electron Cloud Effects in the International Linear Collider Positron Damping Ring, Physical Review ST Accel. Beams 17, 031002 (2014).

O. Kononenko, L. Ge, K. Ko, Z. Li, C. Ng, L. Xiao, A Massively-Parallel Finite-Element Eigenvalue Solver for Modal Analysis in Structural Mechanics, submitted to the Journal of Computational Physics.

Kolomensky, Yury

"Initial performance of the CUORE-0 experiment" Eur.Phys.J. C74 (2014) 2956

"Searching for neutrinoless double-beta decay of 130Te with CUORE", accepted for publication in Advances in High Energy Physics

"Exploring the Neutrinoless Double Beta Decay in the Inverted Neutrino Hierarchy with Bolometric Detectors" accepted for publication in Eur. Phys. J. C

Kolpak, Alexie

N. Artrith and A. M. Kolpak, Understanding the composition and activity of electrocatalytic nanoalloys in aqueous solvents: A combination of DFT and accurate neural network potentials, Nano Letters 14, 2670 (2014).

Koniges, Alice

SC14 Presentation, "Scalable Arbitrary-Order Pseudo-Spectral Electromagnetic Solver" (post189s1),

EPS 2014 Conference on Plasma Physics, Multi-Physics Plasma Modeling a Range of Applications on HPC Platforms

Koplik, Joel

T. S. Lo and J. Koplik, Channeling and stress during fluid and suspension flow in self-affine fractures, Phys. Rev. E 89, 023010 (2014).

Kotamarthi, V. Rao

Drewniak, B., Song, J., Prell, J., Kotamarthi, V. R., and Jacob, R.: Modeling agriculture in the Community Land Model, Geosci. Model Dev., 6, 495-515, doi:10.5194/gmd-6-495-2013, 2013.

Zeng, X., Drewniak, B. A., and Constantinescu, E. M.: Calibration of the Crop model in the Community Land Model, Geosci. Model Dev. Discuss., 6, 379-398, doi:10.5194/gmdd-6-379-2013, 2013.

Manoharan, V. S., Kotamarthi, R., Feng, Y., and Cadeddu, M. P.: Increased absorption by coarse aerosol particles over the GangeticÐHimalayan region, Atmos. Chem. Phys., 14, 1159-1165, doi:10.5194/acp-14- 1159-2014, 2014.

Wang, J., & Kotamarthi, V. R. (2014). Downscaling with a nested regional climate model in near-surface fields over the contiguous United States. Journal of Geophysical Research: Atmospheres, 119(14), 8778- 8797.

Kral, Petr

(1) P. Yasaei, B. Kumar, R. Hantehzadeh, M. Kayyalha, A. Baskin, N. Repnin, C. Wang, R. F. Klie, Y. P. Chen, P. Král, and A. Salehi-Khojin, Chemical Sensing with Switchable Transport Channels in Graphene Grain Boundaries, Nat. Comm., 5, 4911 (2014)

(2) M. Asadi, B. Kumar, A. Behranginia, B. A. Rosen, A. Baskin, N. Repnin, D. Pisasale, P. Phillips, W. Zhu, R. Haasch, R. F. Klie, P. Král, J. Abiade, and A. Salehi-Khojin, Robust Carbon Dioxide Reduction on Molybdenum Disulfide Edges, Nat. Comm. 5, 4470 (2014)

Krishnamoorthy, Sriram

H. Arafat, S. Krishnamoorthy, and P. Sadayappan. "Checksumming strategies for data in volatile memories". International Workshop on Parallel Programming Models and Systems Software for High-End Computing (P2S2), September 2014.

Krispin, Jacob

Kritz, Arnold

V. Tangri, T. Rafiq, A.H. Kritz and A.Y. Pankin, Numerical analysis of Drift resistive inertial ballooning modes, in press, Physics of Plasmas (2014)

Wenyu Shi; Barton, J.E.; Wehner, W.; Boyer, M.D.; Kritz, A; Schuster, E., First-principles-driven control of the rotational transform profile in high performance discharges in the DIII-D tokamak, Decision and Control (CDC), 2013 IEEE 52nd Annual Conference on , vol., no., pp.4170,4175, 10-13 Dec. 2013

PTRANSP Simulation and Experimental Test of a Robust Current Profile and Beta_n Controller for Off-Axis Current Drive Scenarios in the DIII-D Tokamak, in Proceedings of Amer. Control Conf, 17-19 June 2013, Washington, DC, by Wenyu Shi, W. Wehner, J. Barton, M.D. Boyer, E. Schuster, A.H. Kritz, D. Moreau, T.C. Luce, J.R. Ferron, M.L.Walker, D.A. Humphreys, B.G. Penaflor and R. Johnson.

Kronik, Leeor

1) D. A. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, M. Dauth, R. Baer, S. Kümmel, J. B. Neaton, E. Zojer, L. Kronik, Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional", J. Chem. Theo. Comp. 10, 1934 (2014).

2) I. Tamblyn, S. Refaely-Abramson, J. B. Neaton, and L. Kronik, Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional, J. Phys. Chem. Lett. 5, 2734 (2014).

144) D. Lüftner, S. Refaely-Abramson, M. Pachler, R. Resel, M. G. Ramsey, L. Kronik, and P. Puschnig, Experimental and theoretical electronic structure of quinacridone, Phys. Rev. B 90, 075204 (2014).

Kyrpides, Nikos

Kyrpides NC et al. Genomic encyclopedia of bacteria and archaea: sequencing a myriad of type strains. PLoS Biol. 2014 Aug 5;12(8):e1001920. doi: 10.1371/journal.pbio.1001920. eCollection 2014 Aug.

Kyrpides NC et al. Genomic Encyclopedia of Type Strains, Phase I: the one thousand microbial genomes (KMG-I) project. Stand. Genomic Sci. 2013 Dec 17;9(3):628-634. doi:10.4056/sigs.5068949

Markowitz VM et al. IMG/M 4 version of the integrated metagenome comparative analysis system. Nucleic Acids Res. 2014 Jan;42(Database issue):D568-73. doi: 10.1093/nar/gkt919. Epub 2013 Oct 16.

Markowitz VM et al. IMG 4 version of the integrated microbial genomes comparative analysis system. Nucleic Acids Res. 2014 Jan;42(Database issue):D560-7. doi: 10.1093/nar/gkt963. Epub 2013 Oct 27

Lacis, Andrew

1. Q. Ma, C. Boulet, and R. H. Tipping, Effects on calculated half-widths and shifts from the line coupling for asymmetric-top molecules, J. Chem. Phys. 140, 244301 (2014).

2. Q. Ma, C. Boulet, and R. H. Tipping, Two dimensional symmetric correlation functions of the Ŝ operator and two dimensional Fourier transforms: Considering the line coupling for P and R lines of linear molecules, J. Chem. Phys. 140, 104304 (2014).

3. C. Boulet, Q. Ma, and F. Thibault, Line interference effects using a refined Robert-Bonamy formalism: The test case of the isotropic Raman spectra of autoperturbed N2, J. Chem. Phys. 140, 084310 (2014).

4. F. Thibault, C. Boulet and Q. Ma, Line coupling effects in the isotropic Raman spectra of N2: A quantum calculation at room temperature, J. Chem. Phys. 140, 044303 (2014).

5. F. Thibault, R. Z. Martinez, D. Bermejo, S. V. Ivanov, O. G. Buzykin, and Q. Ma, An Experimental and Theoretical Study of Nitrogen-Broadened Acetyene Lines, J. Quant. Spec. Rad. Transfer 142, 17-24 (2014).

6. Q. Ma, R. H. Tipping, N. N. Lavrentieva, and A. S. Dudaryonok, Verification of the H2O linelist with theoretically developed tools, J. Quant. Spec. Rad. Transfer, 130, 81-99 (2013).

7. Q. Ma, C. Boulet, and R. H. Tipping, Refinement of the Robert-Bonamy formalism: Consideration effects from the line coupling, J. Chem. Phys. 139, 034305 (2013).

Landman, Uzi

1. Beyond the constant-mass Dirac physics: Solitons, charge fractionization, and the emergence of topological insulators in graphene rings, C. Yannouleas, I. Romanovsky, U. Landman, Phys. Rev. B 89, 035432-1 - 035432-6 (2014).

2. Ultrastable Silver Nanoparticles, A. Desireddy, B. E. Conn, J. Guo, B. Yoon, R.N. Barnett, B.M. Monahan, K. Kirschbaum, W. P. Griffith, R.L. Whetten, U. Landman, T. P. Bigioni, Nature, 501, 399 (2013).

3. Hydrogen-bonded structure and mechanical chiral response of a silver nanoparticle superlattice, B.Yoon, W. D. Luedtke, R.N. Barnett, J. Gao, A. Desireddy, B. E. Conn, T. Bigioni, U. Landman, Nature Materials 13, 807 (2014).

4. Fundamental insight into the substrate-dependent ripening of monodisperse clusters, Y. Fukamori, M. König, B. Yoon, B. Wang, F. Esch, U. Heiz, U. Landman ChemCatChem 5, 3330 (2013)

5. High frequency mechanical stirring initiates anisotropic growth of seeds requisite for synthesis of silver Nanorods, M.A. Mahmoud, M.A. El-Sayed, J. Gao, U. Landman, Nano Letters, 13, 4739 (2013).

6. Dimensionality Dependent Water Splitting Mechanisms on Free Manganese Oxide Clusters S.M. Lang, I .Fleischer, T. M. Bernhardt, R. N. Barnett, U. Landman, Nano Letters 13, 5549-5555 (2013).

Langston, Michael

Baker EJ, Bubier JA, Chesler EJ, Culpepper C, Langston MA, Phillips CA, Identifying Common Components across Biological Network Graphs using a Bipartite Data Model, Proceedings, Great Lakes Bioinformatics Conference, Cincinnati, Ohio,May, 2014.

Barth JT, Bennett ER, Bostick RM, Cantu RC, Galloway L, Langston MA, Mihelic FM, Rogers GL, Sloane R, Terrell TR, Association of APOE and Other Genetic Polymorphisms with Prospective Concussion Risk in a Prospective Cohort Study of College Athletes, Proceedings, Biomedical Science and Engineering Conference, Oak Ridge, Tennessee, May, 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., Goldowitz DA, CbGRiTS: Cerebellar Gene Regulation in Time and Space, Developmental Biology, accepted for publication.

Hagan RD, Phillips CA, Wang K, Rogers GL, Langston MA: Toward an Efficient, Highly Scalable Maximum Clique Solver for Massive Graphs. In review 2014.

Levine RS, Kilbourne BJ, Rust GS, Langston MA, Husaini B, Hennekens CH, Social Determinants and the Classification of Disease: Descriptive Epidemiology of Selected Socially Mediated Disease Constellations, PLoS ONE, accepted for publication.

Langston MA, Levine RS, Kilbourne BJ, Rogers GL, Kershenbaum AD, Baktash SH, Coughlin SS, Saxton AM, Agboto VA, HoodDB, Litchveld MY, Oyana TJ, Matthews-Juarez P, Juarez PD, Scalable Combinatorial Tools for Health Disparities Research, in review.

Nestor CE, Barrenäs F, Wang H, Lentini A, Zhang H, Bruhn S, Jörnsten R, Langston MA, Rogers GL, Gustafsson M, Benson M: DNA Methylation Changes Separate Allergic Patients from Healthy Controls and May Reflect Altered CD4+ T-cell Population Structure. PLoS Genetics 2014, 10:e1004059.

Wang K, Phillips CA, Rogers GL, Barrenas F, Benson M, Langston MA: Differential Shannon Entropy and Differential Coefficient of Variation: Alternatives and Augmentations to Differential Expression in the Search for Disease-Related Genes. International Journal of Computational Biology and Drug Design 2014:183-194.

Zhang Y, Phillips CA, Rogers GL, Baker EJ, Chesler EJ, Langston MA: On Finding Bicliques in Bipartite Graphs: a Novel Algorithm and Its Application to the Integration of Diverse Biological Data Types. BMC Bioinformatics 2014.

Lapenta, Giovani

Markidis, Stefano, and Giovanni Lapenta. "Multi-scale simulations of plasma with iPIC3D." Mathematics and Computers in Simulation 80.7 (2010): 1509-1519.

Park, Jaeyoung, et al. "High Energy Electron Confinement in a Magnetic Cusp Configuration." arXiv preprint arXiv:1406.0133 (2014).

Goldman, M. V., et al. "Čerenkov Emission of Quasiparallel Whistlers by Fast Electron Phase-Space Holes during Magnetic Reconnection." Physical review letters 112.14 (2014): 145002.

Le, Duy

LeCompte, Thomas

Search for high-mass dilepton resonances in pp collisions at sqrt(s) = 8 TeV with the ATLAS detector http://arxiv.org/abs/1405.4123 Accepted by Physical Review D.

Lee, Frank

1) Sea quark contributions to the electric polarizability of the hadrons By Walter Freeman, Andrei Alexandru, Michael Lujan, Frank X. Lee. arXiv:1407.2687 [hep-lat]. Physical Review D (in press).

2) Sea Contributions to Hadron Electric Polarizabilities through Reweighting By W. Freeman, A. Alexandru, M. Lujan, F. Lee. PoS LATTICE2013 (2013) 288.

3) Electric polarizability of neutral hadrons from dynamical lattice QCD ensembles By Michael Lujan, Andrei Alexandru, Walter Freeman, Frank Lee. arXiv:1402.3025 [hep-lat]. 10.1103/PhysRevD.89.074506. Phys.Rev. D89 (2014) 074506.

4) Charmonium, $D_s$ and $D_s^*$ from overlap fermion on DWF configurations By Y.B. Yang, Y. Chen, A. Alexandru, S.J. Dong, T. Draper, M. Gong, F.X. Lee, A. Li et al.. arXiv:1401.1487 [hep-lat].

5) Valence calculation of the electric polarizability on nHYP-Clover ensembles By Michael Lujan, Andrei Alexandru, Walter Freeman, Frank Lee. arXiv:1310.4837 [hep-lat].

6) Chiral Symmetry Breaking and Chiral Polarization: Tests for Finite Temperature and Many Flavors By Andrei Alexandru, Ivan Horváth. arXiv:1405.2968 [hep-lat].

7) QCD at imaginary chemical potential with Wilson fermions By Andrei Alexandru, Anyi Li. arXiv:1312.1201 [hep-lat]. PoS LATTICE2013 (2013) 208.

Lee, T. S. Harry

Nucleon resonances within a dynamical coupled-channels model of $\pi N$ and $\gamma N$ reactions H. Kamano, S.X. Nakamura, T. -S. H. Lee, T. Sato, Phys.Rev. C88, 035209 (2013)

Studies of Nucleon Resonance Structure in Exclusive Meson Electroproduction I.G. Aznauryan.... T.-S. H. Lee ... et al. Int.J. Mod. Phys. E \bf{22}, 1330015 (2013)

Production of $J/\Psi$ on the nucleon and on deuteron targets Jia-Jun Wu, T.-S.H. Lee Phys.Rev. C88,015205 (2013)

Finite-volume Hamiltonian method for coupled channel interactions in lattice QCD Jia-Jun Wu, T.-S. H. Lee, A.W. Thomas, R.D. Young Accepted by Physical . Review C (with a minor revision to be done)

Recent results on N∗ spectroscopy with ANL-Osaka dynamical coupled-channels approach H. Kamano, S.X. Nakamura, T.-S. H. Lee, T. Sato PoS Hadron2013, 112 (2013)

Forward neutrino-induced meson productions in the resonance region Satoshi X. Nakamura, Hiroyuki Kamano, T.-S.Harry Lee, Toru Sato PoS Hadron2013, 207 (2013)

Lee, Wei-li

"Isotopic dependence of residual zonal flows", T.S. Hahm, Lu Wang, W. X. Wang, E.S. Yoon and F.X. Duthoit, Nucl. Fusion 53, 072002 (2013).

"An Overview of Intrinsic Torque and Momentum Transport Bifurcations in Toroidal Plasmas", P.H. Diamond, Y. Kosuga, O.D. Gurcan, C.J. McDevitt, T.S. Hahm, N. Fedorczak, J.E. Rice, W.X. Wang, S. Ku, J.M. Kwon, G. Dif-Pradalier, J. Abiteboul, L. Wang, W.H. Ko, Y.J. Shi, K. Ida, W. Solomon, H. Jhang, S.S. Kim, S. Yi, S.H. Ko, Y. Sarazin, R. Singh, C.S. Chang, Nucl. Fusion 53 (2013) 104019.

E. A. Startsev and W. W. Lee, Phys. Plasmas 21, 022505 (2014)

Leng, Yongsheng

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 (2014, in press).

Xiang, Y., Liu, Y. L., Mi, B. X. & Leng, Y. S., Molecular Dynamics Simulations of Polyamide Membrane, Calcium Alginate Gel, and Their Interactions in Aqueous Solution," Langmuir, 30, 9098 (2014).

Xu, R. G. and Leng, Y. S., Solvation force simulations in atomic force microscopy, J. Chem. Phys., 140, 214702 (2014).

Leng, Y. S., Xiang, Y., Lei, Y. J. & Rao, Q., A comparative study by the grand canonical Monte Carlo and liquid-vapor molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films, J. Chem. Phys., 139, 074704 (2013).

Quantum Monte Carlo Investigation of the H-shift and O2-loss Reactions of Cis-2-Butene-1-Peroxy Radical, Wang Z.; Zubarev, D. Yu.; Lester, W. A. Jr. Theor. Chem. Accts. (2014) 133:1541.

Interval Prediction of Molecular Properties in Parametrized Quantum Chemistry. Edwards, D. E., Zubarev, D. Y., Packard, A., Lester Jr., W. A., and Frenklach, M. Phys. Rev. Lett.

Pathways to Soot Oxidation: Reaction of OH with Phenanthrene Radicals, Edwards, D. E., Zubarev, D., Lester, W. A., Frenklach, M. J. Phys. Chem. Part A

Leung, Lai-Yung Ruby

Hagos, S., L.R. Leung, W.I. Gustafson Jr., and B. Singh. 2014. Eddy Fluxes and Sensitivity of the Water Cycle to Spatial Resolution in Idealized Regional Model Simulations. Clim. Dyn., 42(3-4), 931-940, DOI 10.1007/s00382-013-1857-y.

Hagos, S., L.R. Leung, Y. Xue, A. Boone, F. de Sales, N. Neupane, M. Huang, and J.-H. Yoon. 2014. On the Response of the African Monsoon Precipitation to Land Use Change in Regional Model Simulations. Clim. Dyn., doi: 10.1007/s00382-014-2092-x.

Hagos, S., L.R. Leung, S.A. Rauscher, and T.D. Ringler. 2013. Error Characteristics of Two Grid Refinement Approaches in Aqua-Planet Simulations: MPAS and WRF. Mon. Wea. Rev., 141(9), 3022 3036, doi:10.1175/MWR-D-12-00338.1.

Hagos, S., Z. Feng, S. McFarlane, and L.R. Leung. 2013. Environment and the Lifetime of Tropical Deep Convection in a High Resolution Regional Model Simulation. J. Atmos. Sci., 70, 2409-2425, doi: 10.1175/JAS-D-12-0260.1.

Landu, K., L.R. Leung, S. Hagos, V. Vinoj, S. Rauscher, T. Ringler, and M. Taylor. 2013. 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.

Leung, L.R., T. Ringler, B. Collins, M. Taylor, and M. Ashfaq. 2013. A Hierarchical Evaluation of Regional Climate Simulations. Eos Transaction, 297-298, doi: 10.1002/2013EO340001.

Lu, J., L. Sun, Y. Wu, and G. Chen. 2014. The Role of Subtropical Irreversible PV Mixing in the Zonal Mean Circulation Response to Global Warming-Like Thermal Forcing. J. Clim., 27(6), 2297-2316, doi: 10.1175/JCLI-D-13-00372.1.

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, 29712978, doi: 10.1002/2014GL059532.

Leung, Lai-Yung Ruby

Hagos, S., L.R. Leung, W.I. Gustafson Jr., and B. Singh. 2014. Eddy Fluxes and Sensitivity of the Water Cycle to Spatial Resolution in Idealized Regional Model Simulations. Clim. Dyn., 42(3-4), 931-940, DOI 10.1007/s00382-013-1857-y.

Hagos, S., L.R. Leung, Y. Xue, A. Boone, F. de Sales, N. Neupane, M. Huang, and J.-H. Yoon. 2014. On the Response of the African Monsoon Precipitation to Land Use Change in Regional Model Simulations. Clim. Dyn., doi: 10.1007/s00382-014-2092-x.

Hagos, S., L.R. Leung, S.A. Rauscher, and T.D. Ringler. 2013. Error Characteristics of Two Grid Refinement Approaches in Aqua-Planet Simulations: MPAS and WRF. Mon. Wea. Rev., 141(9), 3022 3036, doi:10.1175/MWR-D-12-00338.1.

Hagos, S., Z. Feng, S. McFarlane, and L.R. Leung. 2013. Environment and the Lifetime of Tropical Deep Convection in a High Resolution Regional Model Simulation. J. Atmos. Sci., 70, 2409-2425, doi: 10.1175/JAS-D-12-0260.1.

Landu, K., L.R. Leung, S. Hagos, V. Vinoj, S. Rauscher, T. Ringler, and M. Taylor. 2013. 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.

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, 29712978, doi: 10.1002/2014GL059532.

O'Brien, T.A., F. Li, W.D. Collins, S.A. Rauscher, T.D. Ringler, M. Taylor, S.M. Hagos, and L.R. Leung. 2013. Observed Scaling in Clouds and Precipitation and Scale Incognizance in Regional to Global Atmospheric Models. J. Clim., 26, 9313-9333, doi: 10.1175/JCLI-D-13-00005.1.

Xu, Ye

Xu, Y., R. Bahadur, C. Zhao, and L.R. Leung. 2013. Estimating the Radiative Forcing of Carbonaceous Aerosols Over California Based on Satellite and Ground Observations. J. Geophys. Res., 118, 11,148-11,160, doi: 10.1002/jgrd.50835.

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.

Zhao, C., S. Chen, L.R. Leung, Y. Qian, J. Kok, R. Zaveri, and J. Huang. 2013. Uncertainty in Modeling Dust Mass Balance and Radiative Forcing From Size Parameterization. Atmos. Chem. Phys., 13, 10733-10753, doi:10.5194/acp-13-10733-2013.

Li, Xiaoye (Sherry)

1) A.~Druinsky, B.~Austin, X.S.~ Li, O.~Marques, E.~Roman, S.~Williams, "A Roofline Performance Analysis of an Algebraic Multigrid PDE Solvers", poster, SC14, Nov. 16-21, 2014, New Orleans.

2) A. Napov and X.S. Li, "An algebraic multifrontal preconditioner that exploits the low-rank property", Numerical Linear Algebra with Applications, 2014 (in revision).

Li, Yan

"Characterization of One-Dimensional Molecular Chains of 4,4'-Biphenyl Diisocyanide on Au(111) by Scanning Tunneling Microscopy", Jing Zhou, Yan Li, Percy Zahl, Peter Sutter, Dario J. Stacchiola and Michael G. White, J. Chem. Phys., accepted in Special Topics Issue "Supramolecular Self-Assembly at Surfaces".

Ligeti, Zoltan

1) Solving the 3d Ising Model with the Conformal Bootstrap II. c-Minimization and Precise Critical Exponents Sheer El-Showk (CERN), Miguel F. Paulos (Brown U.), David Poland (Yale U.), Slava Rychkov (CERN & Ecole Normale Superieure & Paris U., VI-VII & Ecole Normale Superieure, LPS), David Simmons-Duffin (Princeton, Inst. Advanced Study), Alessandro Vichi (LBL, Berkeley & UC, Berkeley). Published in J.Stat.Phys. xx (2014) xx http://link.springer.com/article/10.1007/s10955-014-1042-7 http://arxiv.org/abs/1403.4545

2) Jet Veto Clustering Logarithms Beyond Leading Order Simone Alioli, Jonathan R. Walsh (LBNL, Berkeley & UC, Berkeley). Published in JHEP 1403 (2014) 119 http://arxiv.org/abs/1311.5234

3) Conformal Field Theories in Fractional Dimensions S. El-Showk (IPhT, Saclay), M. Paulos (Brown U.), D. Poland (Yale U.), S. Rychkov (CERN & Ecole Normale Superieure & Paris U., VI-VII), D. Simmons-Duffin (Princeton, Inst. Advanced Study), A. Vichi (LBL, Berkeley & UC, Berkeley). Published in Phys.Rev.Lett. 112 (2014) 141601 http://arxiv.org/abs/1309.5089

4) Jet p_TResummation in Higgs Production at NNLL' + NNLO Iain W. Stewart (MIT, Cambridge, CTP), Frank J. Tackmann (DESY), Jonathan R. Walsh, Saba Zuberi (LBNL, Berkeley). Published in Phys.Rev. D89 (2014) 054001 http://arxiv.org/abs/1307.1808

5) Combining Higher-Order Resummation with Multiple NLO Calculations and Parton Showers in GENEVA Simone Alioli, Christian W. Bauer, Calvin J. Berggren (LBL, Berkeley), Andrew Hornig (Washington U., Seattle), Frank J. Tackmann (DESY), Christopher K. Vermilion, Jonathan R. Walsh, Saba Zuberi (LBL, Berkeley). Published in JHEP 1309 (2013) 120 http://arxiv.org/abs/1211.7049

Lin, Guang

Bilionis I, N. Zabaras, B Konomi, and G Lin. Multi-output separable Gaussian process: Towards an efficient, fully Bayesian paradigm for uncertainty quantification, Journal of Computational Physics, 241:212-239, 2013.

B. Konomi, G. Karagiannis, A. Sarkar, X. Sun, G. Lin, Bayesian Treed Multivariate Gaussian Process with Adaptive Design: Application to a Carbon Capture Unit, Technometrics, 56(2), 145158, 2014.

B. Konomi, G. Karagiannis, G. Lin, On the Bayesian Treed Multivariate Gaussian Process with Linear Model of Coregionalization, Journal of Statistical Planning and Inference, in press.

B. Konomi, G. Lin, Low-Cost Multi-output Gaussian Process with Application to Uncertainty Quantification, International Journal for Uncertainty Quantification, in press.

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, in review.

Konomi, B., G. Karagiannis, G. Lin, Bayesian treed Calibration: an application to Carbon capture with AX sorbent, Journal of American Statistical Association, under revision.

Lin, Guang

D. Meng, B. Zheng, G. Lin, M.L. Sushko, Numerical Solution of 3D Poisson-Nernst- Planck Equations Coupled with Classical Density Functional Theory for Modeling Ion and Electron Transport in Confined Environment, Communications in Computational Physics, in press.

S. Xing, G. Lin, Modeling the Sedimentation of Red Blood Cells in Flow under Strong External Magnetic Body Force using a Lattice Boltzmann Fictitious Domain Method, Special Issue in Numerical Mathematics: Theory, Methods and Applications, in press.

J. Liu, G. Lin, F. Sadre-Marandi, A comparative study of the weak Galerkin, discontinuous Galerkin, and mixed finite element methods Journal of Computational and Applied Mathematics, in press, DOI: 10.1016/j.cam.2014.06.024

Z. Zhang, X. Hu, T.Y. Hou, G. Lin, P. Yan, An adaptive ANOVA-based data-driven stochastic method for elliptic PDE with random coefficients, Communications in Computational Physics, 16: 571-598, 2014. doi:10.4208/cicp.270913.020414a

G. Lin, J. Bao, Z. Xu, A three-dimensional phase field model coupled with lattice kinetics solver for modeling crystal growth in furnaces with accelerated crucible rotation and traveling magnetic field, Computers and Fluids, DOI:10.1016/j.compfluid.2014.07.027.

Bao J, Z Hou, Y Fang, H Ren, and G. Lin, Uncertainty quantification for evaluating the impacts of fracture zone on pressure buildup and ground surface uplift during geological CO2 sequestration, Greenhouse Gases: science and technology, DOI: 10.1002/ghg.1362

M. J. Del Razo, W. Pan, H. Qian, G. Lin, Fluorescence Correlation Spectroscopy and Nonlinear Stochastic Reaction-Diffusion, Biological Physics, in press.

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.

Lin, Guang

I. Bright, G. Lin, N. Kutz, Compressive Sensing Based Machine Learning Strategy For Characterizing The Flow Around A Cylinder With Limited Pressure Measurements, Physics of Fluids, 25, 127102 (2013); http://dx.doi.org/10.1063/1.4836815

W. Li, G. Lin, D. Zhang, An Adaptive-ANOVA-based PCKF for High-Dimensional Nonlinear Inverse Modeling, Journal of Computational Physics, Volume 258, 2014, Pages 752772

G. Lin, J. Liu, L. Mu, X. Ye, Weak Galerkin Finite Element Methods for Darcy Flow: Anisotropy and Heterogeneity, Journal of Computational Physics, DOI: 10.1016/j.jcp.2014.07.001.

Z. Hou, D.W. Engel, D.H. Bacon, G. Lin, Y. Fang, H. Ren, Z. Fang, Uncertainty Analyses of CO2 Plume Expansion subsequent to Wellbore CO2 Leakage into Aquifers, International Journal of Greenhouse Gas Control, 27:69-80, 2014. doi:10.1016/j.ijggc.2014.05.004.

S. Shao, N. Abdolrahim, D. F. Bahr, G. Lin, and H.M. Zbib, Stochastic Effects in Plasticity in Small Volumes, International Journal of Plasticity, 52, 117- 132, 2014.

Lin, Zhihong

1.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).

2.Microturbulence in DIII-D Tokamak Pedestal. I. Electrostatic Instabilities, D. Fulton, Z. Lin, I. Holod, and Y. Xiao, Phys. Plasmas 21, 042110 (2014).

3.Radial Localization of Toroidicity-Induced Alfven Eigenmodes, Zhixuan Wang, Zhihong Lin, Ihor Holod, W. W. Heidbrink, Benjamin Tobias, Michael Van Zeeland, and M. E. Austin, Phys. Rev. Lett. 111, 145003 (2013).

4.Nonlinear generation of zonal fields by the beta-induced Alfven eigenmode in tokamak, H. S. Zhang and Z. Lin, Plasma Sci. Technol. 15, 969 (2013).

5.Verification of particle simulation of radio frequency waves in fusion plasmas, A. Kuley, Z. X. Wang, Z. Lin, and F. Wessel, Phys. Plasmas 20, 102515 (2013).

6.Does the orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length? Wenlu Zhang and Zhihong Lin, Phys. Plasmas 20, 102306 (2013).

7.Nonlinear dynamics of beta-induced Alfven eigenmode in tokamak, H. S. Zhang, Z. Lin, W. Deng, I. Holod, Z. X. Wang, Y. Xiao, W. L. Zhang, Phys. Plasmas 20, 012510 (2013).

8.Comparison of toroidicity-induced Alfven eigenmodes and energetic particle modes by gyrokinetic particle simulations, Chenxi Zhang, Wenlu Zhang,

Zhihong Lin, Ding Li, Phys. Plasmas 20, 052501 (2013).

9.R. E. Waltz, E. M. Bass, and G.M. Staebler, "Quasilinear model for energetic particle diffusion in radial and velocity space", Phys. Plasmas 20, 042510 (2013).

10.E. M. Bass and R. E. Waltz, "Gyrokinetic simulation of global and local Alfven eigenmodes driven by energetic particles in a DIII-D discharge", Phys. Plasmas 20, 012508 (2013).

11.The effect of the fast-ion profile on Alfven eigenmode stability, W.W. Heidbrink, M.A. Van Zeeland, M.E. Austin, E.M. Bass, K. Ghantous, N.N. Gorelenkov, B.A. Grierson, D.A. Spong, and B.J. Tobias, Nucl. Fusion 53, 093006 (2013).

12.Measurements of the eigenfunction of reversed shear Alfven eigenmodes that sweep downward in frequency, W. W. Heidbrink, M. E. Austin, D. A. Spong, B. J. Tobias, and M. A. Van Zeeland, Phys. Plasmas 20, 082504 (2013).

13.Energetic ion transport by microturbulence is insignificant in tokamaks, D. C. Pace, M. E. Austin, E. M. Bass, R. V. Budny, W. W. Heidbrink, ���, M. A. Van

Zeeland, R.E. Waltz, et al., Phys. Plasmas 20 (2013) 056108.

14.D. A. Spong, "Simulation of Alfvén frequency cascade modes in reversed shear-discharges using a Landau- closure model," Nuclear Fusion 53, 053008 (2013).

15.GTC simulation of ideal ballooning mode in tokamak plasmas, Z. Li, G. Sun, I. Holod, Y. Xiao, W. Zhang, and Z. Lin, Plasma Sci. Technol. 15, 499

16.Verification of Electromagnetic Fluid-Kinetic Hybrid Electron Model in Global Gyrokinetic Particle Simulation, I. Holod and Z. Lin, Phys. Plasmas 20, 032309 (2013).

Liu, Adrian

i) Adrian Liu, Aaron R. Parsons, Cathryn M. Trott, Epoch of reionization window. I. Mathematical formalism, Physical Review D 90, 023018 (2014)

ii) Adrian Liu, Aaron R. Parsons, Cathryn M. Trott, Epoch of reionization window. II. Statistical methods for foreground wedge reduction, Phys. Rev. D 90, 023019 (2014)

A, Liu and U. Thumm, `Laser-assisted XUV double ionization of helium', PRA 89, 063423 (2014) Being selected as KALEIDOSCOPE.

Liu, Bin

1. Lei, Y., Liu, B., Lu, J., Libera, J.A., Greeley, J., and Elam, J.W., "Effects of Chlorine in Titanium Oxide on Palladium Atomic Layer Deposition", Journal of Physical Chemistry C (accepted)

2. Lei, Y., Zhao, H., Rivas, R. D., Lee, S., Liu, B, Lu, J., Stach, Eric S., Winans, R. E., Chapman, K. W., Greeley, J. P. Greeley, Miller, J. T., Chupas, P. J., and Elam, J. W., "Adsorbate-Induced Structural Changes in 1-3 nm Platinum Nanoparticles", Journal of the American Chemical Society, 2014 136, 9320-9326.

3. Liu, B., Cheng, L., Curtiss, L., and Greeley, J.P., Effects of van der Waals density functional calculations on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces, Surface Science 2014, 622, 51-59.

4. Cheng, L., Yin, C., Mehmood, F., Liu, B., Greeley, J., Lee, S., Lee, B., Seifert, S., Winans, R., Teschner, D., Schloegl, R., Vajda, S., and Curtiss, L. Reaction Mechanism for Direct Propylene Expodation by Alumina-Supported Silver Aggregates: The Role of the Particle/Support Interface, ACS Catalysis, 2014 4, 1, 32-39.

Liu, Da-Jiang

Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal(100) surfaces, D.-J. Liu, J.W. Evans, Progress in Surface Science, 88, 393-521 (2013).

Dissociative adsorption of O2 on unreconstructed metal(100) surfaces: Pathways, energetics, and sticking kinetics, D.-J. Liu, J.W. Evans, Phys. Rev. B 89, 205406 (2014)

Statistical mechanical models for dissociative adsorption of O2 on metal(100) surfaces with blocking, steering, and funneling, J.W. Evans, D.-J. Liu, J. Chem. Phys . 140, 194704 (2014).

Real-time ab-initio KMC simulation of the self-assembly and sintering of bimetallic nanoclusters on fcc(100) surfaces: Au+Ag on Ag(100), Y. Han, D.-J. Liu, J.W. Evans, Nano Letters, 14, 4646 (2014).

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

A search for the structure of sulfur-induced reconstruction on Cu(111), D.-J. Liu, H. Walen, J. Oh, H. Lim, J.W. Evans, Y. Kim, P.A. Thiel, J. Phys. Chem. C, in press (2014).

Analytic formulations for one-dimensional decay of rectangular homoepitaxial islands during coarsening on anisotropic fcc (110) surfaces, C.-J Wang, Y Han, H. Walen, S. M. Russell, P. A. Thiel, and J. W. Evans, Phys. Rev. B, 88, 155434 (2013).

Liu, Feng

1. M. Zhou, Z. Liu, Z. Wang, Z. Bai, Y. Feng, M. G. Lagally, and Feng Liu, "Strain-Engineered Surface Transport in Si(001): Complete Isolation of the Surface State via Tensile Strain", Phys. Rev. Lett. 111,246801 (2013).

2. Z. F. Wang, S. Jin and Feng Liu, "Spatially separated spin carriers in spin- semiconducting graphene nanoribbons", Phys. Rev. Lett. 111, 096803 (2013).

3. C. Si, W. Duan, Z. Liu, and Feng Liu, First-Principles Calculations on the Effect of Doping and Biaxial Tensile Strain on Electron-Phonon Coupling in Graphene, Phys. Rev. Lett. 111, 196802 (2013).

4. Z. F. Wang, Z. Liu and Feng Liu,Quantum anomalous Hall effect in 2D organic topological insulator, Phys. Rev. Lett. 110, 196801 (2013).

5. Z. Liu, Z. F. Wang, J.-W. Mei, Y. Wu and Feng Liu, Flat Chern Band in a Two-Dimensional Organometallic Framework, Rev. Lett. 110, 106804 (2013).

6. Z. F. Wang, Zheng Liu and Feng Liu, Organic topological insulators in organometallic lattices, Nature Commun. 4, 1471 (2013)

7. Z. F. Wang, Li Chen, and Feng Liu, Tuning Topological Edge States of Bi(111) Bilayer Film by Edge Adsorption, Nano Lett., 14, 2879 (2014)

8. M. Liu and Feng Liu, Quantum Manifestation of Elastic Constants in Nanostructures, Nanotechnology 25, 135706 (2014)

Jian Liu, 'Path integral Liouville dynamics for thermal equilibirum systems', J. Chem. Phys. 140, 224107 (2014)

Liu, Keh-Fei

Non-perturbative renormalization of overlap quark bilinears on 2+1-flavor domain wall fermion configurations. chiQCD Collaboration (Zhaofeng Liu et al.). [arXiv:1312.7628 [hep-lat]]. Phys.Rev. D90 (2014) 034505.

From Nuclear Structure to Nucleon Structure. Keh-Fei Liu, [arXiv:1404.3754 [hep-ph]]. Nucl. Phys. A 928 (2014), 99.

Oscillatory behavior of the domain wall fermions revisited. Jian Liang, Ying Chen, Ming Gong, Long-Cheng Gui, Keh-Fei Liu, Zhaofeng Liu, Yi-Bo Yang. [arXiv:1310.3532 [hep-lat]]. Phys.Rev. D89 (2014) 094507.

Strangeness and charmness content of the nucleon from overlap fermions on 2+1-flavor domain-wall fermion configurations. XQCD Collaboration (M. Gong et al.). [arXiv:1304.1194 [hep-ph]]. Phys.Rev. D88 (2013) 014503.

1.Y. Zhang, Y. Hsieh, V. Volkov, D. Su, W. An, R. Si, Y. Zhu, P. Liu, J. X. Wang, R. R. Adzic, High performance Pt monolayer catalysts produced via

core-catalyzed coating in ethanol, ACS Catalysis 4 (2014) 738-742.

Liu, Ping

1.W. An, A. E. Baber, F. Xu, M. Soldemo, J. Weissenrieder, D. Stacchiola, P. Liu, ¡§Mechanistic study of CO titration on CuxO/Cu(111) (xT2) surfaces¡¨, ChemCatChem 6 (2014) 2364-2372.

Louie, Steven

S. Coh, L.Z. Tan, S.G. Louie, and M.L. Cohen, "Theory of the Raman Spectrum of Rotated Double-layer Graphene," Phys. Rev. B 88, 165431 (2013).

D.Y. Qiu, F.H. da Jornada, and S.G. Louie,"Optical Spectrum of MoS2: Many-body Effects and Diversity of Exciton States," Phys. Rev. Lett. 111, 216805 (2013).

Y. Sakai, G.D. Nguyen, R.B. Capaz, S. Coh, I.V. Pechenezhskiy, X. Hong, F. Wang, M.F. Crommie, S. Saito, S.G. Louie, and M.L. Cohen, "Intermolecular Interactions and Substrate Effects for an Adamantine Monolayer on a Au(111) surface," Phys. Rev. B 88, 235407 (2013).

T. Bazhirov, S. Coh, S.G. Louie, and M.L. Cohen, "Importance of Oxygen Octahedra Tilts for the Electron-phonon Coupling in K-doped BaBiO3," Phys. Rev. B 88, 224509 (2013).

Q. Zhou, S. Coh, M.L. Cohen, S.G. Louie, and A. Zettl, "Imprint of Transition Metal d Orbitals on a Graphene Dirac Cone," Phys. Rev. B 88, 235431 (2013).

M.G. Menezes, R.B. Capaz, and S.G. Louie, "Ab Initio Quasiparticle Band Structure of ABA- and ABC-stacked Graphene Trilayers," Phys. Rev. B 89, 035431 (2014).

A. Malashevich, M. Jain, and S.G. Louie, "First-principles DFT+GW Study of Oxygen Vacancies in Rutile TiO2," Phys. Rev. B 89, 075205 (2014).

J. Lischner, D. Vigil-Fowler, and S.G. Louie, "Satellite Structures in the Spectral Functions of the Two-dimensional Electron Gas in Semiconductor Quantum Wells: A GW Plus Cumulant Study," Phys. Rev. B 89, 125430 (2014).

K. F. Mak, F. H. da Jornada, K. He, J. Deslippe, N. Petrone, J. Hone, J. Shan, S. G. Louie, and T. F. Heinz, "Tuning Many-body Interactions in Graphene: The Effects of Doping on Excitons and Quasiparticle Lifetimes," Phys. Rev. Lett. 112, 207401 (2014).

K. Liu, X. Hong, S.K. Choi, C. Jin, R.B. Capaz, J. Kim, W. Wang, X. Bai, S.G. Louie, E. Wang, and F. Wang, "Systematic Determination of Absolute Absorption Cross-section of Individual Carbon Nanotubes," Proc. National Academy of Sciences 111, 7564 (2014).

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 (25) 257402 (2014).

G. Samsonidze, F.J. Ribeiro, M.L. Cohen, and S.G. Louie, "Quasiparticle and Optical Properties of Polythiophene-derived Polymers," Phys. Rev. B 90, 035123 (2014).

S.K. Choi, C.-H. Park, and S.G. Louie, "Electron Supercollimation in Graphene and Dirac Fermion Materis Using One-dimensional Disorder Potentials," Phys. Rev. Letters 113, 026802 (2014).

G. Samsonidze, M.L. Cohen, and S.G. Louie, "First-principles Study of Quasiparticle Energies of a Bipolar Molecule in a Scanning Tunneling Microscope Measurement," Comp. Mat. Sci 91, 187 (2014).

J.I. Mustafa, B.D. Malone, M.L. Cohen, and S.G. Louie, "Band Offsets in c-Si/Si-XII Heterojunctions," Solid State Comm. 191, 6 (2014).

Lu, Deyu

1. K. Müller, D. Lu, S. D. Senanayake, and D. E. Starr, "Monoethanolamine Adsorption on TiO2(110): Bonding, Structure, and Implications for Use as a Model Solid-Supported CO2 Capture Material," J. Phys. Chem. C 118, 1576 (2014).

2. Samuel A. Tenney, Deyu Lu, Feng He, Niv Levy, Uduwanage G. E. Perera, David E. Starr, Kathrin Müller, Hendrik Bluhm, and Peter Sutter, "Key StructureProperty Relationships in CO2 Capture by Supported Alkanolamines", J. Phys. Chem. C, 118 (33), 1925219258, (2014).

3. D. Lu, "Evaluation of model exchange-correlation kernels in the adiabatic connection fluctuation-dissipation theorem for inhomogeneous systems," J. Chem. Phys. 140, 18A520 (2014).

Luk, Kam-Biu

The Muon System of the Daya Bay Reactor Antineutrino Experiment Daya Bay Collaboration (Submitted on 1 Jul 2014 (v1), last revised 2 Jul 2014 (this version, v2)) Comments: 18 pages, 23 figures, submitted to NIM-A Subjects: Instrumentation and Detectors (physics.ins-det); High Energy Physics - Experiment (hep-ex) Cite as: arXiv:1407.0275 [physics.ins-det]

Search for a Light Sterile Neutrino at Daya Bay F. P. An, A. B. Balantekin, H. R. Band, W. Beriguete, M. Bishai, S. Blyth, I. Butorov, G. F. Cao, J. Cao, Y. L. Chan, J. F. Chang, L. C. Chang, Y. Chang, C. Chasman, H. Chen, Q. Y. Chen, S. M. Chen, X. Chen, X. Chen, Y. X. Chen, Y. Chen, Y. P. Cheng, J. J. Cherwinka, M. C. Chu, J. P. Cummings, J. de Arcos, Z. Y. Deng, Y. Y. Ding, M. V. Diwan, E. Draeger, X. F. Du, D. A. Dwyer, W. R. Edwards, S. R. Ely, J. Y. Fu, L. Q. Ge, R. Gill, M. Gonchar, G. H. Gong, H. Gong, M. Grassi, W. Q. Gu, M. Y. Guan, X. H. Guo, R. W. Hackenburg, G. H. Han, S. Hans, M. He, K. M. Heeger, Y. K. Heng, P. Hinrichs, Y. K. Hor, Y. B. Hsiung, B. Z. Hu, L. M. Hu, L. J. Hu, T. Hu, W. Hu, E. C. Huang, H. Huang, X. T. Huang, P. Huber, G. Hussain, Z. Isvan, D. E. Jaffe, P. Jaffke, K. L. Jen, S. Jetter, X. P. Ji, X. L. Ji, et al. (165 additional authors not shown) (Submitted on 27 Jul 2014) Comments: 7 pages, 4 figures Subjects: High Energy Physics - Experiment (hep-ex) Cite as: arXiv:1407.7259 [hep-ex]

The Water Purification System for the Daya Bay Reactor Neutrino Experiment J. Wilhelmi, R. Bopp, R. Brown, J. Cherwinka, J. Cummings, E. Dale, M. Diwan, J. Goett, R.W. Hackenburg, J. Kilduff, L. Littenberg, G.S. Li, X.N. Li, J.C. Liu, H.Q. Lu, J. Napolitano, C. Pearson, N. Raper, R. Rosero, P. Stoler, Q. Xiao, C.G. Yang, Y. Yang, M. Yeh (Submitted on 6 Aug 2014) Cite as: arXiv:1408.1302 [physics.ins-det]

Lukin, Vyacheslav

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);

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, M. R. Brown, V. S. Lukin, "Temporal and spatial turbulent spectra of MHD plasma and an observation of variance anisotropy," ApJ 790, 126 (2014);

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, in press (2014).

Luo, Jun-Wei

[1]X.W. Zhang, Q.H. Liu, Jun-Wei Luo*, A. Freeman, and Alex Zunger, Hidden spin polarization in inversion-symmetric bulk crystals, Nature Physics 10, 387 (2014).

[2]J. Ma, H.X. Deng, Jun-Wei Luo, S.H. Wei, "Origin of the failed ensemble averaged rule for the band gaps of the disordered nonisovalent semiconductor alloys", Phys. Rev. B (in press).

[3]M. Gong, B. Hofer, E. Zallo, R. Trotta, Jun-Wei Luo*, A. Zunger, O.G. Schmidt, C. Zhang, "Statistical Properties of Exciton Fine Structure Splittings and Polarization Angles in Quantum Dot Ensembles", Phys. Rev. B 89, 205312 (2014).

Luzar, Alenka

D. Vanzo, D. Bratko, A. Luzar, Nanoconfined water under electric field at constant chemical potential undergoes electrostriction, J. Chem. Phys. 140, 074710 (2014).

Dynamic Control of Nanopore Wetting in Water and Saline Solutions under an Electric Field, D. Vanzo, D. Bratko, and A. Luzar, J. Phys. Chem. B, in press, DOI:10.1021/jp506389p.

J. Driskill, D. Vanzo, D. Bratko, A. Luzar, Wetting transparency of graphene in water, J. Chem. Phys., in press, DOI: 10.1063/1.4895541.

C.-P. Ma, J. Greene, N. McConnell, R. Janish, J. Blakeslee, J. Thomas and J. Murphy (2014), ApJ, in press. The MASSIVE Survey - I. A Volume-Limited Integral-Field Spectroscopic Study of the Most Massive Early- Type Galaxies within 108 Mpc

Ma, Evan

1. Ding J, Xu M, Guan PF, Deng SW, Cheng YQ, Ma E. (2014) The Journal of Chemical Physics 140(6):064501.

2. Ding J, Patinet S, Falk ML, Cheng Y, & Ma E (2014) Proceedings of the National Academy of Sciences (PNAS) In Press.

3. Ding J & Cheng Y (2014) Applied Physics Letters 104(5):051903.

Ma, Hsi-Yen

H.-Y. Ma, S. Xie, S. A. Klein, K. D. Williams, J. S. Boyle, S. Bony, H. Douville, S. Fermepin, B. Medeiros, S. Tyteca, M. Watanabe, and D. Williamson, 2014: On the Correspondence between Mean Forecast Errors and Climate Errors in CMIP5 Models. J. Climate, 27, 1781?1798. doi: http://dx.doi.org/10.1175/JCLI-D-13-00474.1.

Mackenzie, Paul

Determination of \|Vus| from a lattice-QCD calculation of the K->pi l nu semileptonic form factor with physical quark masses}, The Fermilab Lattice and MILC Collaborations: A. Bazavov, C. Bernard, C. Bouchard, C. DeTar, D. Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, J. Kim, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, M.B. Oktay, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, and Ran Zhou, Phys. Rev. Lett. 112, 112001 (2014) [arXiv:1312.1228].

Update of |Vcb| from the B -> D* l nu form factor at zero recoil with three-flavor lattice QCD, The Fermilab Lattice and MILC Collaborations: J. Bailey, A. Bazavov, C. Bernard, C. Bouchard, C. DeTar, D. Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, and Ran Zhou, Phys. Rev. D 89, 114504 (2014) [arXiv:1403.0635].

Rai, Neeraj

Vladimir Pomogaev, Surya Prakash Tiwari, Neeraj Rai, George S. Goff, Wolfgang Runde, William F. Schneider and Edward J. Maginn, ?Development and Application of Effective Pairwise Potentials for UO2n+, NpO2n+, PuO2n+, and AmO2n+ (n=1,2) Ions with Water?, Physical Chemistry Chemical Physics, 2013, 15, 15954-15963.

Surya Prakash Tiwari, Neeraj Rai and Edward J. Maginn, ?Dynamics of Actinyl Ions in Water: A Molecular Dynamics Simulation Study?, Physical Chemistry Chemical Physics, 2014, 16, 8060-8069.

Magyari-Kope, Blanka

Mahanti, S. D.

1. Dat T. Do, S.D. Mahanti, and J.J Pulikkoti, Electronic structure of Zr- Ni-Sn systems: role of clustering and nanostructures in half Heusler and Heusler limits, J. Phys.: Condens. Matter 26, 275501 (2014)

2. Dat T. Do, and S.D Mahanti, Bonds, bands and band gaps in tetrahedrally bonded ternary compounds: The role of group V lone pairs, J. Phys. Chem. Solid. 75, 477 (2014)

3. Daniel E. Bugaris et al., Crystal growth and characterization of the narrow band gap semiconductors OsPn$_2$ (Pn = P, As, Sb), Inorg. Chem. 53, 99599968 (2014)

4. Dat T. Do and S.D. Mahanti, Theoretical study of defects in Cu$_3$SbSE$_4$: Search for optimum dopants fro enhancing thermoelectric properties, arXiv:1409.4496

Sankaranarayanan, Subramanian

1. Sanket Deshmukh , Ganesh Kamath , Derrick Mancini , Subramanian Sankaranarayanan, "Multi-Million-Atom Molecular Dynamics Simulations of Polymer Nanoparticle Composites using Explicit Solvent Treatment", APS 2014 March Meeting, Denver, Colorado.

2. Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, Subramanian K.R.S. Sankaranarayanana and Wei Jiang, "Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures", MRS 2013 Fall Meeting Presentation.

3. Sanket A. Deshmukh, Ganesh Kamath, Derrick C. Mancini, Subramanian K.R.S. Sankaranarayanana and Wei Jiang, "Meso-scale Simulations of Poly(N-isopropylacrylamide) Grafted Architectures", MRS 2013 Proceedings.

Mandal, Subhasish

1. Mandal, S; Cohen R. E; Haule, K; Strong pressure-dependent electron-phonon coupling in FeSe, Phys. Rev. B Rapid Communications, 89, 220502(R), (2014).

2. Mandal, S; Cohen R. E; Haule, K; Pressure suppression of electron correlation in the collapsed tetragonal phase of CaFe2As2: A DFT-DMFT investigation, Phys. Rev. B, 060501(R), (2014).

Msezane, Alfred

Manson, Steven

Innershell Photoionization of Atomic Chlorine, W. C. Stolte, Z. Felfli, R. Guillemin, G. Ohrwall, S.W. Yu, J. A. Young, D. W. Lindle, T. W. Gorczyca, N. C. Deb, S. T. Manson, A. Hibbert, and A. Z. Msezane, Phys. Rev. A 88, 053425-1-11 (2013).

Probing confinement resonances by photoionizing Xe inside a C60+ molecular cage, R. A. Phaneuf, A. L. D. Kilcoyne, N. B. Aryal, K. K. Baral, D. A. Esteves- Macaluso, C. M. Thomas, J. Hellhund, R. Lomsadze, T. W. Gorczyca, C. P. Ballance, S. T. Manson, M. F. Hasoglu, S. Schippers, and A. Müller, Phys. Rev. A 88, 053402-1-7 (2013).

Faucher-Gigu?, Quataert and Hopkins 2013, "Feedback-regulated star formation in molecular clouds and galactic discs", published on MNRAS.

Masunov, Artem

1) E.J. Alred, E.G. Scheele, Workalemahu M. Berhanu and U.H.E. Hansmann (2014) Stability of Iowa Mutant and Wild Type Aβ-peptide Aggregates, submitted for publication.

2) Workalemahu M. Berhanu and Masunov, A. E. (2014) Atomistic Mechanism of Polyphenol Amyloid aggregation Inhibitors: Molecular Dynamics Study Of Curcumin, Exifone and Myricetin Interaction With The Segment Of Tau Peptide Oligomer." Journal of Biomolecular Structure and Dynamics. Accepted. http://dx.doi.org/10.1080/07391102.2014.951689 .

3) Workalemahu M. Berhanu, Ulrich H. E. Hansmann. Stability of Amyloid Oligomers: Book chapter, (2014) accepted for publication, Bio-molecular Modelling and Simulations.

4) Workalemahu M. Berhanu and U.H.E. Hansmann (2014) Inter-species cross- seeding: stability and assembly of rat - human amylin aggregates, PlosONE, 9(5): e97051.

5) N.A. Bernhardt, Workalemahu M. Berhanu and U.H.E. Hansmann (2013) Mutations and cross-seeding of amylin fibril-like oligomers, J. Phys. Chem. B, 117, 1607616085.

6) Workalemahu M. Berhanu, F. Yasar and U.H.E. Hansmann (2013) In Silico cross seeding of Abeta and amylin fibril-like oligomers, ACS Chemical Neuroscience, 4, 14881500.

7) Workalemahu M. Berhanu; Artem E. Masunov (2014) Full-length amylin oligomer aggregation: insights from molecular dynamics simulations study and implications for design of aggregation inhibitors, Journal of Bimolecular structure & dynamics, 32, 1651-69.

8) Workalemahu M. Berhanu and U.H.E. Hansmann (2013) The stability of cylindrin beta-barrel amyloid oligomer models - a molecular dynamics study, Proteins: Structure, Function, and Bioinformatics, 81, 15421555.

Amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors By Berhanu, Workalemahu Mikre; Masunov, Artem E. From Journal of Biomolecular Structure and Dynamics (2014), 32(10), 1651- 1669.

The atomic level interaction of polyphenols with the Aβ oligomer aggregate, a molecular dynamic guidance for rational drug design By Berhanu, Workalemahu Mikre; Masunov, Artem E. Edited By Watson, Ronald Ross; Preedy, Victor R.; Zibadi, Sherma From Polyphenols in Human Health and Disease (2014)1, 59-70,, 2 plates.

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: Molecular Dynamics study of Curcumin, Exifone and Myricetin interaction with the segment of tau peptide oligomer By Berhanu Workalemahu M; Masunov Artem E From Journal of biomolecular structure & dynamics (2014), 1-52.

Amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors By Berhanu Workalemahu Mikre; Masunov Artem E From Journal of biomolecular structure & dynamics (2014), 32(10), 1651-69.

1) "Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-aldoxime Ligands" Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artem E.; Rivera- Jacquez,Hector J.; Siminel, Anatolii V.; Fonari, Marina S. Journal of Physical Chemistry C (2014), 118(17), 9217-9227

2) Design of a New Optical Material with Broad Spectrum Linear and Two- Photon Absorption and Solvatochromism" Moreshead, William V.; Przhonska, Olga V.; Bondar, Mykhailo V.; Kachkovski, Alexei D.; Nayyar, Iffat H.; Masunov, Artem E.; Woodward, Adam W.; Belfield, Kevin D. Journal of Physical Chemistry C (2013), 117(44), 23133-23147

3) "Comparison of TDDFT Methods for the Calculation of Two-Photon Absorption Spectra of Oligophenylvinylenes" Nayyar, Iffat H.; Masunov, Artem E.; Tretiak, Sergei. Journal of Physical Chemistry C (2013), 117(35), 18170-18189.

4) "Supramolecular step in design of nonlinear optical materials: Effect of pi ... pi stacking aggregation on hyperpolarizability" Suponitsky, Kyrill Yu; Masunov, Artem E. JOURNAL OF CHEMICAL PHYSICS Volume: 139 Issue: 9 Article Number: 094310 (2013)

Masunov, Artem

1) Supramolecular step in design of nonlinear optical materials: Effect of pi...pi stacking aggregation on hyperpolarizability By: Suponitsky, Kyrill Yu; Masunov, Artem E. JOURNAL OF CHEMICAL PHYSICS Volume: 139 Issue: 9 Article Number: 094310 Published: 2013

2) New acentric materials constructed from aminopyridines and 4-nitrophenol By: Draguta, Sergiu; Fonari, Marina S.; Masunov, Artem E.; et al. CRYSTENGCOMM Volume: 15 Issue: 23 Pages: 4700-4710 Published: 2013

Masunov, Artem

Structure and properties of cerium oxides in bulk and nanoparticulate forms Shruba Gangopadhyaya,Dmitry D. Frolova, Artëm E. Masunova, Sudipta Seale, Journal of Alloys and Compounds Volume 584, 2014, Pages 199208

Mavrikakis, Manos

[1]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).

[2]Y. Santiago-Rodriguez, J. A. Herron, M. C. Curet-Arana, M. Mavrikakis, "Atomic and Molecular Adsorption on Au(111)", Surface Science 627, 57 (2014).

[3]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).

[4]G. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, E. C. H. Sykes,"Significant Quantum Effects in Hydrogen Activation", ACS Nano 8, 4827 (2014).

[5]C. Chen, Y. Kang, Z. Huo, Z. Zhu, W. Huang, H. L. Xin, J. D. Snyder, D. Li, J. A. Herron, M. Mavrikakis, M. Chi, K. L. More, Y. Li, N. M. Markovic, G. A. Somorjai, P. Yang, V. R. Stamenkovic,"Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces", Science 343, 1339 (2014).

[6]P. Rubert-Nason, M. Mavrikakis, C. T. Maravelias, L. C. Grabow, L. T. Biegler, "Advanced Solution Methods for Microkinetic Models of Catalytic Reactions: A Methanol Synthesis Case Study", AIChE Journal 60, 1336 (2014).

[7]S. Singh, S. Li, R. Carrasquillo-Flores, A. C. Alba-Rubio, J. A. Dumesic, M. Mavrikakis, "Formic Acid Decomposition on Au Catalysts: DFT, Microkinetic Modeling, and Reaction Kinetics Experiments", AIChE Journal 60, 1303 (2014).

[8]K. Hahn, M. Mavrikakis, "Atomic and Molecular Adsorption on Re(0001)", Topics in Catalysis 57, 54 (2014).

[9]J. A. Herron, M. Mavrikakis, "On the Composition of Bimetallic Near Surface Alloys in the Presence of Oxygen and Carbon Monoxide", Catalysis Communications 52, 65 (2014).

[11]B. J. O'Neill, D. H. K. Jackson, A. J. Crisci, C. A. Farberow, F. Shi, A. C. Alba-Rubio, J. Lu, P. J. Dietrich, X. Gu, C. L. Marshall, P. C. Stair, J. W. Elam, J. T. Miller, F. H. Ribeiro, P. M. Voyles, J. Greeley, M. Mavrikakis, S. L. Scott, T. F. Kuech, J. A. Dumesic, "Stabilization of Copper Catalysts for Liquid-Phase Reactions by Atomic Layer Deposition", Angewandte Chemie International Edition 52, 13808 (2013).

[12] H. Zeuthen, W. Kudernatsch, G. Peng, L. R. Merte, L. K. Ono, L. Lammich, Y. Bai, L. C. Grabow, M. Mavrikakis, S. Wendt, F. Besenbacher, "Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)",Journal of Physical Chemistry C 117, 15155 (2013).

[13]C. A. Farberow, A. Godinez-Garcia, G. Peng, J. F. Perez-Robles, O. Solorza-Feria, M. Mavrikakis, "Mechanistic Studies of Oxygen Reduction by Hydrogen on PdAg(110)", ACS Catalysis 3, 1622 (2013).

[14] J. A. Herron, S. Tonelli, M. Mavrikakis, "Atomic and Molecular Adsorption on Ru(0001)",Surface Science 614, 64 (2013).

[15] L. Yang, M. B. Vukmirovic, D. Su, K. Sasaki, J. A. Herron, M. Mavrikakis, S. Liao, R. R. Adzic, "Tuning the Catalytic Activity of Ru@Pt Core-Shell Nanoparticles for the Oxygen Reduction Reaction by Varying the Shell Thickness", Journal of Physical Chemistry C 117, 1748 (2013).

AlQuraishi M. et al. A multiscale statistical mechanical framework integrates biophysical and genomic data to assemble protein networks. Nature Genetics (accepted)

McClean, Julie

Li, L., J.L. McClean, A.J. Miller, I. Eisenman, M.C. Hendershott, and C.A. Papadopoulos, Processes driving sea ice variability in the Bering Sea in an eddying ocean/sea ice model: mean seasonal cycle, Ocean Modelling, accepted with minor revision.

Li, L., A.J. Miller, J.L. McClean, I. Eisenman, and M.C. Hendershott, Processes driving sea ice variability in the Bering Sea in an eddying ocean/sea ice model: anomalies from the mean seasonal cycle, Ocean Dynamics, in press.

McCurdy, C. William

Photo-double-ionization of ethylene and acetylene near threshold Phys. Rev. A 89, 013403 Published 13 January 2014 Editors' suggestion B. Gaire, S. Y. Lee, D. J. Haxton, P. M. Pelz, I. Bocharova, F. P. Sturm, N. Gehrken, M. Honig, M. Pitzer, D. Metz, H.-K. Kim, M. Schoeffler, R. Doerner, H. Gassert, S. Zeller, J. Voigtsberger, W. Cao, M. Zohrabi, J. Williams, A. Gatton, D. Reedy, C. Nook, Thomas Mueller, A. L. Landers, C. L. Cocke, I. Ben-Itzhak, T. Jahnke, A. Belkacem, and Th. Weber

McFarquhar, Greg

Meehl, Gerald

Branstator, G. 2014: Long-lived response of midlatitude circulation and storm tracks to pulses of tropical heating. J. Climate, in press.

Branstator, G. and H. Teng, 2014: Is AMOC more predictable than North Atlantic heat content? J. Climate, 27, 3537-3550. http://dx.doi.org/10.1175/JCLI-D-13-00274.1

Han, W., and co-authors, 2014: Intensification of decadal and multi-decadal sea level variability in the western tropical Pacific during recent decades. Climate Dynamics, 43, 1357-1379.

Hu, A., and co-authors, 2014: Effects of the Bering Strait closure on AMOC and global climate under different background climates. Progress in Oceanography, 6 March 2014. http://dx.doi.org/10.1016/j.pocean.2014.02.004

Hu, A., G. A. Meehl, W. Han, J. Lu, and W. G. Strand, 2013: Energy balance in a warm world without the ocean conveyor belt and sea ice. Geophys. Res. Lett., 40, 16 December 2013, 6242-6246. http://dx.doi.org/10.1002/2013GL058123

Huneeus, N., and co-authors, 2014: Forcings and feedbacks in the GeoMIP ensemble for a reduction in solar irradiance and increase in CO2. Journal of Geophysical Research, 119, 5226-5239. http://dx.doi.org/10.1002/2013JD021110

Kirtman, B., and co-authors, 2013: Near-term Climate Change: Projections and Predictability. In: Climate Change 2013: The Physical Science Basis. Contribution of Working Group I to the Fifth Assessment Report of the IPCC. Cambridge University Press, Cambridge, United Kingdom and New York, NY, USA, 953?-1028.

Kravitz, B., and co-authors, 2013: Climate model response from the Geoengineering Model Intercomparison Project (GeoMIP), Journal of Geophysical Research, 118(15), 8320-8332. http://dx.doi.org/10.1002/jgrd.50646

Kravitz, B., and co-authors, 2013: An energetic perspective on hydrological cycle changes in the Geoengineering Model Intercomparison Project (GeoMIP), Journal of Geophysical Research, 118, 13087-13102. http://dx.doi.org/10.1002/2013JD020502

Kravitz, B., and co-authors, 2014: A multi-model assessment of regional climate disparities caused by solar geoengineering, Environmental Research Letters, 9, 074013. http://dx.doi.org/10.1088/1748-9326/9/7/074013

Lu, J., A. Hu, 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., and co-authors, 2013: Decadal climate prediction: An update from the trenches. Bull. Amer. Meteor. Soc., 95, 243-267. http://dx.doi.org/10.1175/BAMS-D-12-00241.1

Meehl, G.A., and H. Teng, 2014: CMIP5 multi-model initialized decadal hindcasts for the mid-1970s shift and early-2000s hiatus and predictions for 2016-2035. Geophys. Res. Lett., 41, 16 March 2014, 1711-1716. http://dx.doi.org/10.1002/2014GL059256

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. http://dx.doi.org/10.1038/nclimate2357

Sejas, S. A., and co-authors, 2014: Individual Feedback Contributions to the Seasonality of Surface Warming, J. Climate, 27, 5653-5669.

Teng, H., and co-authors, 2013: Probability of U.S. heat waves affected by a subseasonal planetary wave pattern. Nature Geoscience, 6, 1056-1061.

Tilmes, S., and co-authors, 2013: The hydrological impact of Geo-engineering in GeoMIP. J. Geophys. Res., 118, 16 October 2013, 11,036-11,058.

Xia, L., and co-authors, 2014: Solar radiation management impacts on agriculture in China: A case study in the Geoengineering Modeling Intercomparison Project (GeoMIP). J. Geophy. Res., 119, 27 July 2014, 8695-8711.

1. Yoon, Y, Rousseau, R., Weber, R. S., Mei, D. and Lercher, J. A. First-principles study of phenol hydrogenation on Pt and Ni catalysts in aqueous phase , Journal of the American Chemical Society, 136, 10287-10298. (2014)

2. He, J. Y., Lu, L., Zhao, C., Mei, D. and Lercher, J. A. Mechanisms of Catalytic Cleavage of Benzyl Phenyl Ether in Aqueous and Apolar Phases, Journal of Catalysis, 311, 41-51.(2014)

3. He, J. Y., Zhao, C., Mei, D. and Lercher, J. A. On the Mechanisms of Selective Cleavage of C−O Bonds in Di-aryl Ethers in the Aqueous Phase, Journal of Catalysis, 309, 280-290.(2014)

Mellor-Crummey, John

Meurice, Yannick

Yuzhi Liu (Iowa U. & Fermilab), Y. Meurice (Iowa U.), M.P. Qin (Beijing, Inst. Phys.), J. Unmuth-Yockey (Iowa U.), T. Xiang, Z.Y. Xie, J.F. Yu (Beijing, Inst. Phys.), Haiyuan Zou (Iowa U.), Exact blocking formulas for spin and gauge models, Phys.Rev. D88 (2013) 056005.

Alan Denbleyker (Iowa U.), Yuzhi Liu (Fermilab & Iowa U. & Colorado U.), Y. Meurice (Iowa U.), M.P. Qin, T. Xiang, Z.Y. Xie, J.F. Yu (Beijing, Inst. Phys.), Haiyuan Zou (Iowa U.), Controlling sign problems in spin models using tensor renormalization, Phys.Rev. D89 (2014) 016008.

Yuzhi Liu (Iowa U. & Fermilab), Y. Meurice (Iowa U.), M.P. Qin (Beijing, Inst. Phys.), J. Unmuth-Yockey (Iowa U.), T. Xiang, Z.Y. Xie, J.F. Yu (Beijing, Inst. Phys.), Haiyuan Zou (Iowa U.), Exact blocking formulas for spin and gauge models, Phys.Rev. D88 (2013) 056005.

Alan Denbleyker (Iowa U.), Yuzhi Liu (Fermilab & Iowa U. & Colorado U.), Y. Meurice (Iowa U.), M.P. Qin, T. Xiang, Z.Y. Xie, J.F. Yu (Beijing, Inst. Phys.), Haiyuan Zou (Iowa U.), Controlling sign problems in spin models using tensor renormalization, Phys.Rev. D89 (2014) 016008.

Mikkelsen, David

D.R. Mikkelsen, et al., Quasilinear carbon transport in an impurity hole plasma in LHD, Phys. Plasmas, 21 (2014) 082302.

J. Citrin, et al., Nonlinear Stabilization of Tokamak Microturbulence by Fast Ions, Phys. Rev. Lett. 111 (2013) 155001.

J. Citrin, et al., Ion temperature profile stiffness: non-linear gyrokinetic simulations and comparison with experiment . Nucl. Fusion 54 (2014) 023008.

C. Bourdelle, et al., L to H mode transition: on the role of Zeff, Nucl. Fusion 54 (2014) 022001.

H. Mynick, et al., "Turbulent optimization of toroidal configurations", Plasma Phys. Control. Fusion, 56 (2014) 094001.

Miller, Thomas

[1] "Allosteric Response and Substrate Sensitivity in Peptide Binding of the Signal Recognition Particle" C. Y. Wang, and T. F. Miller III, J. Biol. Chem., in press. (Published online.)

[2] "Accurate and systematically improvable density functional theory embedding for correlated wavefunctions" J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 140, 18A507 (2014).

[3] "Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions" A. R. Menzeleev, F. Bell, and T. F. Miller III, J. Chem. Phys., 140, 064103 (2014).

[4] "Position-specific and Clumped Stable Isotope Studies: Comparison of the Urey and Path-Integral Approaches for Carbon Dioxide, Nitrous Oxide, Methane, and Propane" M. A. Webb and T. F. Miller III, J. Phys. Chem. A, 118, 467 (2014).

[5] "Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics" P. Huo, T. F. Miller III, and D. F. Coker, J. Chem. Phys., 139, 151103 (2013).

[6] "Accurate basis set truncation for wavefunction embedding" T. A. Barnes, J. D. Goodpaster, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 139, 024103 (2013).

[7] "Direct simulation of proton-coupled electron transfer across multiple regimes" J. S. Kretchmer and T. F. Miller III, J. Chem. Phys., 138, 134109 (2013).

[8] "Long range proton-coupled electron transfer reactions of bis(imidazole) iron tetraphenylporphyrins linked to benzoates" J. J. Warren, A. R. Menzeleev, J. S. Kretchmer, T. F. Miller III, H. B. Gray, and J. M. Mayer, J. Phys. Chem. Lett., 4, 519 (2013).

[9] "Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space" S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem., 64, 387 (2013).

Miller, William

S. J. Cotton, K. I., and W. H. Miller, Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer, J. Chem. Phys. 141, 084104 (2014).

B. Li, E. Y. Wilner, M. Thoss, E. Rabani and W. H. Miller, A Quasi-Classical Mapping Approach to Vibrationally Coupled Electron Transport in Molecular Junctions, J. Chem. Phys. 140, 104110.1-7 (2014).

B. Li, W. H. Miller, T. J. Levy and E. Rabani, Classical Mapping for Hubbard Operators: Application to the Double-Anderson Model, J. Chem. Phys. 140, 204106.1-7 (2014).

Millis, Andrew

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

2. Guy Cohen, David R. Reichman, Andrew J. Millis, Emanuel Gull, Green's functions from real-time bold-line Monte Carlo, Phys. Rev. B 89, 115139 (2014)

3. Guy Cohen, Emanuel Gull, David R. Reichman, Andrew J. Millis, Green's functions from real-time bold-line Monte Carlo: spectral properties of the nonequilibrium Anderson impurity model, Phys. Rev. Lett. 112, 146802 (2014)

4. J. P. F. LeBlanc and Emanuel Gull, Equation of State of the Fermionic 2D Hubbard Model, Phys. Rev. B 88, 155108 (2013).

5. Emanuel Gull, Andrew J. Millis, Superconducting and Pseudogap effects on the interplane conductivity and Raman scattering cross section in the two dimensional Hubbard Model, Phys. Rev. B 88, 075127 (2013)

Mitas, Lubos

1. Jahed Z, Shams H, Mehrbod M, Mofrad MRK. Mechanotransduction Pathways Linking the Extracellular Matrix to the Nucleus, International Review of Cell and Molecular Biology, 2014;310:171-220.

2. Mahalingam B, Van Agthoven JF, Xiong JP, Alonso JL, Adair BD, Rui X, Anand S, Mehrbod M, Mofrad MRK, Burger D, Goodman SL, Arnaout MA. Atomic basis for the species-specific inhibition of αV integrins by mAb 17E6 is revealed by the crystal structure of αVβ3 ectodomain-17E6 Fab complex. Journal of Biological Chemistry, 2014

3. Rui X*, Mehrbod M*, Van Agthoven JF, Xiong JP, Mofrad MRK#, Arnaout MA#. The α-subunit regulates stability of the metal ion at the ligand-associated metal-ion binding site in β3 integrins Journal of Biological Chemistry, 2014

4. Golji J, Mofrad MRK, Mechanical force can regulate the orientation of the talin dimer In Press

5. Shams H, Holt B, Mahboobi SH, Jahed Z, Islam M, Dahl KN, Mofrad MRK. Actin Reorganization through Dynamic Interactions with Single-Wall Carbon Nanotubes ACS Nano, 2014

6. Modarres HS, Mofrad MRK. Filamin: A structural and functional biomolecule with important roles in cell biology, signaling and mechanics, Molecular and Cellular Biomechanics, In Press

Morbec, Juliana

Mori, Warren

1. J. May, J. Tonge, I. Ellis, W. B. Mori, F. Fiuza, R. A. Fonseca, L. O. Silva, and C. Ren, "Enhanced stopping of macro-particles in particle-in-cell simulations," Phys. Plasmas 21, 052703 (2014)

2. R. Yan, J. Li, and C. Ren, ?Intermittent laser-plasma interactions and hot electron generation in shock ignition,? Phys. Plasmas 21, 062705 (2014); http://dx.doi.org/10.1063/1.4882682

X. L. Xu et al., "Phase-Space Dynamics of Ionization Injection in Plasma-Based Accelerators", Phys. Rev. Lett. 112, 035003 (2014)

Xinlu Xu et al., "Low emittance electron beam generation from a laser wakefield accelerator using two laser pulses with different wavelengths", Phys. Rev. ST Accel. Beams 17, 061301 (2014).

J. L. Shaw et al, Role of direct laser acceleration in energy gained by electrons in a laser wakefield accelerator with ionization injection, Plasma Phys. Contr. F. 56 (2014) 084006

J. L. Shaw et al, Satisfying the Direct Laser Acceleration Resonance Condition in a Laser Wakefield Accelerator, Proc. of the North American Particle Accelerator Conference (2013)

P. Yu, et. al., Modeling of laser wakefield acceleration in Lorentz boosted frame using EM-PIC code with spectral solver, J. Comp. Phys. 266, 124 (2014)

P. Yu, et. al., Elimination of the numerical Cerenkov instability for spectral EM-PIC codes, arXiv:1407.0272

A. W. Davidson, A. Tableman, W. An, F. S. Tsung, R. A. Fonseca, L. O. Silva, W. B. Mori, "Implementation of a hybrid particle code with a PIC description in r-z and a gridless description in ø", arXiv:1403.6890 (submitted to Journal of Computational Physics).

Morr, Dirk

1) Van Dyke, J. S., Massee, F., Allan, M. P., Davis, J. S., Petrovic, C., Morr, D. K., " Direct evidence for a magnetic f-electron-mediated pairing mechanism of heavy-fermion superconductivity in CeCoIn5", Proceedings of the National Academy of Sciences 111, 11663 (2014).

Morris, James

J. R. Morris, V. R. Cooper and F. W. Averill, "Theoretical studies of Ir5Th and Ir5Ce nanoscale precipitates in Ir," Phil. Mag. 94, 991 (2014).

M. Krcmar and James R. Morris, "A comparative first-principles study of martensitic phase transformations in TiPd2 and TiPd intermetallics," J. Phys. C 26, 135401 (2014).

Moulton, John

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 Proceedings of the 23rd International Meshing Roundtable, London, UK, to appear, 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.

Bea S.A., H. Wainwright, N. Spycher, B. Faybishenko, S. Hubbard, and M.E. Denham. Identifying key controls on acidic- U(VI) plume behavior at the Savannah River Site, using reactive transport modeling. Journal of Contaminant Hydrology, Vol. 151, pp. 3454, 2013.

Meyer J., W. Bethel, J. Horsman, S.S. Hubbard, H. Krishnan, E.H. Keating, L. Monroe, R. Strelitz, P. Moore, G. Taylor, B. Torkian, T.C. Johnson, and I. Gorton. Visual Data Analysis as an Integral Part of Environmental Management. IEEE Transactions on Visualization and Computer Graphics 18(12):2088-2094, 2012.

Tokunaga T.K., J. Wan, and M. E. Denham. Estimates of vadose zone drainage from a capped seepage basin, F Area, Savannah River site. Vadose Zone Journal 11(3), DOI: 10.2136/v zj2011.0131, 2012.

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Mundy, Christopher

1.Baer, MD; Tobias, DJ; Mundy CJ, ?Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations,? Journal of Physical Chemistry B, DOI: 10.1021/jp5062896

2.Remsing, RC; Baer, MD; Schenter, GK; Mundy, CJ; Weeks, JD, ?The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models,? Journal of Physical Chemistry Letters 5, 2767 (2014)

3.Bear, MD; Kuo, I-FW; Tobias, DJ; Mundy, CJ, ?Toward a unified picture of the water self-ions at the air-water interface,? Journal of Physical Chemistry B 118, 8364 (2014)

4.Pluharova, E; Baer, MD; Mundy, CJ; Schmidt, B; Jungwirth, P, ?Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics,? Journal of Physical Chemistry Letters 5, 2235 (2014)

5.Baer, MD; Fulton, JL; Balasubramanian, M; Schenter, GK; Mundy, CJ, ?Persistent ion-pairing in aqueous hydrochloric acid,? (Frontiers Article) Journal of Physical Chemistry B 118, 7211 (2014). (FRONTIERS ARTICLE, COVER ARTICLE)

6.Devanathan, R; Idupulapati, N; Baer, MD; Mundy, CJ; Dupuis, M, ?Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane,? Journal of Physical Chemistry B 117, 16522 (2013)

Neaton, Jeffrey

T. Kim, Z.-F. Liu, et al. "Charge Transport and Rectification in Molecular Junctions Formed with Carbon-Based Electrodes", PNAS 111, 10928, 2014

Z.-F. Liu, et al. "Control of single-molecule junction conductance of porphyrins via transition metal center", Nano Lett. 14, 5365, 2014

J. B. Rivest, G. Li, et al. "Phosphonic acid adsorbates tune the surface potential of TiO2 in gas and liquid environment", JPC letters 5, 2450, 2014

K. Liu, Q. Yan, et al. "Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS2, WS2, and Their Bilayer Heterostructures", Nano Lett. 14, 5097, 2014

W. L. Queen et al. "Comprehensive study of carbon dioxide adsorption in the metal organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)", Chem. Sci., Advance Article, 2014

L.-C. Lin et al. "Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks", JCTC 10, 1477, 2014

K. Lee et al. "Design of a Metal Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4", JACS 136, 698, 2014

J. Kim et al. "Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations", JPC C 118, 2693, 2014

M. Bernardi, D. Vigil-Fowler, et al. "Ab Initio Study of Hot Carriers in the First Picosecond after Sunlight Absorption in Silicon", PRL 112, 257402, 2014

Y. Li, P. Doak, et al. "Voltage tuning of vibrational mode energies in C60 molecular junctions", PNAS 111, 1282, 2014

T. Kim, P. Darancet, et al. "Determination of Energy Level Alignment and Coupling Strength in 4,4-Bipyridine Single-Molecule Junctions", Nano Lett. 14, 794, 2014

J. Lischner, S. Sharifzadeh, "Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules", Phys. Rev. B 90, 115130, 2014

I. Tamblyn, et al. "Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional", JPC Letters 5, 2734, 2014

D. A. Egger, S. Weismann, S. Refaely-Abramson, S. Sharifzadeh, et al. "Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally-tuned range-separated hybrid functional", JCTC 10, 1934, 2014

A. Batra, P. Darancet, et al. "Tuning Rectification in Single-Molecular Diodes", Nano Lett. 13, 6233, 2013

S. Refaely-Abramson, S. Sharifzadeh, et al. "Gap renormalization of molecular crystals from density-functional theory", Phys. Rev. B 88, 081204(R), 2013

F. Liu, L. Lin, D. Vigil-Fowler, J. Lischner, A. F. Kemper, S. Sharifzadeh, et al. "Numerical integration for ab initio many-electron self energy calculations within the GW approximation", arXiv [physics.comp-ph] 2014

T. K. Haxton, H. Zhou, I. Tamblyn, D. Eom, Z. Hu, J. B. Neaton, et al. "Competing Thermodynamic and Dynamic Factors Select Molecular Assemblies on a Gold Surface", PRL 111, 265701, 2013

W. S. Drisdell, R. Poloni, et al. "Probing Adsorption Interactions in Metal-Organic Frameworks using X-ray Spectroscopy", JACS 135, 18183, 2013

M. Haranczyk, L.-C. Lin, K. Lee, et al. "Methane storage capabilities of diamond analogues", PCCP 15, 20937, 2013

Negele, John

C. Alexandrou, J.W. Negele, M. Petschlies, A. Strelchenko, A. Tsapalis, " Determination of Delta resonance parameters from lattice QCD'', Phys. Rev. D88 (2013) 3, 031501

Nelson, Brian

S.D. Knecht, W. Lowrie and U. Shumlak, "Effects of a Conducting Wall on Z-Pinch Stability," Plasma Science, IEEE Transactions on , vol.42, no.6, pp.1531,1543, June 2014

Newman, Gregory

Um E, Commer M. and Newman G. A., A strategy for coupled 3D imaging of large-scale seismic and electromagnetic data sets: application to subsalt imaging: GEOPHYSICS Volume: 79 Issue: 3 Pages: ID1-ID13 Published: MAY-JUN 2014

Petrov P., and Newman G. A., 2014, Three-dimensional Modeling of damped elastic wave propagation in the Fourier Domain: GEOPHYSICAL JOURNAL INTERNATIONAL Volume: 198 Issue: 3 Pages: 1599-1617 Published: SEP 2014

Lindsey N. and Newman G. A., 2014, Improved workflow for 3D Inverse Modeling of Magnetotelluric Data: Examples from Five Geothermal Systems: Geothermics In Press.

Ng, Cho-Kuen

C. S. Hopper and J. R. Delayen, Superconducting Spoke Cavities for High-Velocity Applications, Phys. Rev. ST Accel. Beams 16, 102001 (2013).

Wencan Xu et al., Design, Simulations, and Conditioning of 500 kW Fundamental Power Couplers for a Superconducting RF Gun, PRSTAB, 15, 072001.

Z. Wu and Chia-Ming Chang, Dielectric Laser Accelerators, Section VI.A, External Laser-to-Structure Coupling, Review of Modern Physics, in press, April. 2014.

Ng, Esmond

H.M. Aktulga, L. Lin, C. Haine, E. G. Ng, and C. Yang, "Parallel Eigenvalue Calculation Based on Multiple Spectral Projection and shift-invert Lanczos", Parallel Computing, Vol. 40, Issue 7 (2014), pp. 195-212.

L. Lin and C. Yang, "Elliptic preconditioner for Accelerating the Self-consistent Field Iteration in Kohn-Sham Density Functional Theory", SIAM J. Sci. Comput., Vol. 35, No. 5 (2013), pp. S277-S298.

Aktulga, H. M., Yang, C., Ng, E. G., Maris, P. and Vary, J. P. (2013), "Improving the scalability of a symmetric iterative eigensolver for multi-core platforms". Concurrency Computat.: Pract. Exper.. doi: 10.1002/cpe.3129

M. Perego, S.F. Price, and G. Stadler (2014). Optimal Initial Conditions for Coupling Ice Sheet Models to Earth System Models, J. Geophys. Res., DOI: 10.1002/2014JF003181.

G.R. Leguy, X.S. Asay-Davis, W.H. Lipscomb (2014). Parameterization of basal friction near grounding lines in a one-dimensional ice sheet model. The Cryosphere, 8(4), 12391259. doi:10.5194/tc-8-1239-2014

Notaro, Michael

Nugent, Peter

"Superluminous supernovae from PESSTO, " Nicholl, M., Smartt, S. J., Jerkstrand, A., Inserra, C., Anderson, J. P., Baltay, C., Benetti, S., Chen, T.-W., Elias-Rosa, N., Feindt, U., Fraser, M., Gal-Yam, A., Hadjiyska, E., Howell, D. A., Kotak, R., Lawrence, A., Leloudas, G., Margheim, S., Mattila, S., McCrum, M., McKinnon, R., Mead, A., Nugent, P., Rabinowitz, D., Rest, A., Smith, K. W., Sollerman, J., Sullivan, M., Taddia, F., Valenti, S., Walker, E. S., & Young, D. R., Monthly Notices of the Royal Astronomical Society, 2014

"The accelerating universe and dark energy, " Baltay, Charles, International Journal of Modern Physics D, 2014

"First Searches for Optical Counterparts to Gravitational-wave Candidate Events, " Aasi, J., et al., The Astrophysical Journal Supplement Series, 2014

"La Silla QUEST RR Lyrae Star Survey: Region I, " Zinn, R., Horowitz, B., Vivas, A. K., Baltay, C., Ellman, N., Hadjiyska, E., Rabinowitz, D., & Miller, L., The Astrophysical Journal, 2014

"The Lyman-$\alpha$ forest in optically-thin hydrodynamical simulations", Z. Lukic, et al., Monthly Notices of the Royal Astronomical Society (2014)

"iPTF13beo: the double-peaked light curve of a Type Ibn supernova discovered shortly after explosion", Gorbikov, Evgeny, et al., Monthly Notices of the Royal Astronomical Society, 2014

"A Continuum of H- to He-rich Tidal Disruption Candidates With a Preference for E+A Galaxies", Arcavi, Iair, et al., The Astrophysical Journal, 2014

"Optical follow-up observations of PTF10qts, a luminous broad-lined Type Ic supernova found by the Palomar Transient Factory", Walker, E. S., et al., Monthly Notices of the Royal Astronomical Society, 2014

"Precursors Prior to Type IIn Supernova Explosions are Common: Precursor Rates, Properties, and Correlations", Ofek, Eran O., et al., The Astrophysical Journal, 2014

"The Peculiar Extinction Law of SN 2014J Measured with the Hubble Space Telescope", Amanullah, R., et al., The Astrophysical Journal, 2014

"Interaction-powered Supernovae: Rise-time versus Peak-luminosity Correlation and the Shock-breakout Velocity", Ofek, Eran O., et al., The Astrophysical Journal, 2014

"A Wolf-Rayet-like progenitor of SN 2013cu from spectral observations of a stellar wind", Gal-Yam, Avishay, et al., Nature, 2014

"An Accreting White Dwarf near the Chandrasekhar Limit in the Andromeda Galaxy", Tang, Sumin, et al., The Astrophysical Journal, 2014

"SN 2010mb: Direct Evidence for a Supernova Interacting with a Large Amount of Hydrogen-free Circumstellar Material", Ben-Ami, Sagi, et al., The Astrophysical Journal, 2014

"The Rise of SN 2014J in the Nearby Galaxy M82", Goobar, A., et al., The Astrophysical Journal, 2014

"The host galaxies of Type Ia supernovae discovered by the Palomar Transient Factory", Pan, Y.-C., et al., Monthly Notices of the Royal Astronomical Society, 2014

"A Multi-wavelength Investigation of the Radio-loud Supernova PTF11qcj and its Circumstellar Environment", Corsi, A., et al., The Astrophysical Journal, 2014

"SN 2010jl: Optical to Hard X-Ray Observations Reveal an Explosion Embedded in a Ten Solar Mass Cocoon", Ofek, Eran O., et al., The Astrophysical Journal, 2014

"An early and comprehensive millimetre and centimetre wave and X-ray study of SN 2011dh: a non-equipartition blast wave expanding into a massive stellar wind", Horesh, Assaf, et al., Monthly Notices of the Royal Astronomical Society, 2013

"SN 2000cx and SN 2013bh: extremely rare, nearly twin Type Ia supernovae", Silverman, Jeffrey M., et al., Monthly Notices of the Royal Astronomical Society, 2013

"Discovery and Redshift of an Optical Afterglow in 71 deg²: iPTF13bxl and GRB 130702A", Singer, Leo P., et al., The Astrophysical Journal, 2013

A. Font-Ribera et al., "DESI and other Dark Energy experiments in the era of neutrino mass measurements", Journal of Cosmology and Astroparticle Physics, Issue 05, article id. 023, pp. (2014). http://adsabs.harvard.edu/abs/2014JCAP...05..023F

Tests of streaming models for redshift-space distortions, M. White et al 2014, MNRAS, submitted (http://arxiv.org/abs/1408.5435)

The Sloan Digital Sky Survey Reverberation Mapping Project: Technical Overview, Y. Shen et al 2014, ApJS, submitted (http://arxiv.org/abs/1408.5970)

Intrinsic alignments of group and cluster galaxies in photometric surveys, N.E. Chisari et al 2014, MNRAS, submitted (http://arxiv.org/abs/1407.4813)

The power spectrum and bispectrum of SDSS DR11 BOSS galaxies II: cosmological interpretation, H. Gil-Marin et al 2014, MNRAS, submitted (http://arxiv.org/abs/1408.0027)

The 0.1<z

The power spectrum and bispectrum of SDSS DR11 BOSS galaxies I: bias and gravity, H. Gil-Marin et al 2014, MNRAS, submitted (http://arxiv.org/abs/1407.5668)

Cosmological Tests using Redshift Space Clustering in BOSS DR11, Y.-S. Song et al 2014, submitted (http://arxiv.org/abs/1407.2257)

The Weak Lensing Signal and the Clustering of BOSS Galaxies: Cosmological Constraints, S. More et al 2014, submitted (http://arxiv.org/abs/1407.1856)

Efficient Reconstruction of Linear Baryon Acoustic Oscillations in Galaxy Surveys, A. Burden et al 2014, submitted (http://arxiv.org/abs/1408.1348)

The C IV Forest as a Probe of Baryon Acoustic Oscillations, M. Pieri 2014, MNRAS, submitted (http://arxiv.org/abs/1404.4569)

Baryon Acoustic Oscillations in the Lya forest of BOSS DR11 quasars, T. Delubac et al 2014, A&A, in press (http://arxiv.org/abs/1404.1801)

A ~6 Mpc overdensity at z = 2.7 detected along a pair of quasar sight lines: filament or protocluster?, H. Finley et al 2014, submitted (http://arxiv.org/abs/1408.4799)

Extremely Red Quasars from SDSS, BOSS and WISE: Classification of Optical Spectra, N. Ross et al 2014, MNRAS, submitted (http://arxiv.org/abs/1405.1047)

The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: Signs of neutrino mass in current cosmological datasets, F. Beutler et al 2014 submitted (http://arxiv.org/abs/1403.4599)

The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: mock galaxy catalogues for the low-redshift sample, M. Manera et al 2014, sbumitted (http://arxiv.org/abs/1401.4171)

The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: single-probe measurements from CMASS and LOWZ anisotropic galaxy clustering, C.H. Chuang et al 2013, submitted (http://arxiv.org/abs/1312.4889)

SDSS-III Baryon Oscillation Spectroscopic Survey: Analysis of Potential Systematics in Fitting of Baryon Acoustic Feature, M. Vargas-Magana et al 2013, submitted (http://arxiv.org/abs/1312.4996)

Sloan Digital Sky Survey III Photometric Quasar Clustering: Probing the Initial Conditions of the Universe using the Largest Volume, S. Ho et al 2013, submitted (http://arxiv.org/abs/1311.2597)

IGM Constraints from the SDSS-III/BOSS DR9 Ly-alpha Forest Flux Probability Distribution Function, K.G. Lee et al 2014, submitted (http://arxiv.org/abs/1405.1072)

The Data Release of the Sloan Digital Sky Survey-II Supernova Survey, M. Sako

OBrien, Travis

Michael F. Wehner, Kevin Reed, Fuyu Li, Prabhat, Julio Bacmeister, Cheng-Ta Chen, Chris Paciorek, Peter Gleckler, Ken Sperber, William D. Collins, Andrew Gettelman, Christiane Jablonowski, Chris Algieri (2014) The effect of horizontal resolution on simulation quality in the Community Atmospheric Model, CAM5.1, Accepted in Journal of Modeling the Earth System.

Bacmeister, Julio T., Michael F. Wehner, Richard B. Neale, Andrew Gettelman, Cecile Hannay, Peter H. Lauritzen, Julie M. Caron, John E. Truesdale, 2014: Exploratory High-Resolution Climate Simulations using the Community Atmosphere Model (CAM). J. Climate, 27, 3073�3099. http://dx.doi.org/10.1175/JCLI- D-13-00387.1

Gabriele Villarani, David A. Lavers, Enrico Scoccimarro, Ming Zhao, Michael F. Wehner, Gabriel A. Vecchi, Thomas R. Knutson (2014) Sensitivity of Tropical Cyclone Rainfall to Different Warming Scenarios at the Global Scale. J. Climate. Early online release. http://dx.doi.org/10.1175/JCLI-D-13-00780.1

Wolski, P., D. Stone, M. Tadross, M. Wehner, and B. Hewitson. 2014. Attribution of floods in the Okavango Basin, Southern Africa. Journal of Hydrology, 511, 350�358, doi:10.1016/j.jhydrol.2014.01.055. [Featured in press releases by NERSC, the University of Cape Town, and Lawrence Berkeley National Laboratory's Computational Research Division. Reported by National Geographic, SciDev.Net, World News Network, Business Day (South Africa)]

Angelil, O., D. A. Stone, M. Tadross, F. Tummon, M. Wehner, and R. Knutti. 2014. Attribution of extreme weather to anthropogenic greenhouse gas emissions: sensitivity to spatial and temporal scales. Geophysical Research Letters, 41, doi:10.1002/2014GL059234.

O'Brien, Travis A., William D. Collins, Sara A. Rauscher, and Todd D. Ringler. 2014. Reducing the Computational Cost of the ECF Using a nuFFT: A Fast and Objective Probability Density Estimation Method. Computational Statistics & Data Analysis. Published online June 16. doi:10.1016/j.csda.2014.06.002.

Oefelein, Joseph

A. M. Ruiz, G. Lacaze, J. C. Oefelein, R. Mari, B. Cuenot, L. Selle, and T. Poinsot. A numerical benchmark for validation of high-reynolds number supercritical flows with large density gradients. AIAA Journal, 2014. Submitted.

A. M. Ruiz, G. Lacaze, and J. C. Oefelein. Dynamics and evolution of flow topologies and turbulence scales in a jet-in-cross-flow. Physics of Fluids, 2014. Submitted.

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, 2015. In Press.

R. N. Dahms and J. C. Oefelein. Non-equilibrium gas-liquid interface dynamics in high-pressure liquid injection systems. Proceedings of the Combustion Institute, 2015. In Press.

Ogut, Serdar

1) A. Rebola, R. F. Klie, P. Zapol, and S. Ogut, "Phonon and thermal transport properties of the misfit-layered oxide thermoelectric Ca3Co4O9 from first principles," Appl. Phys. Lett. 104, 251910 (2014).

2) X. Luo, S. Ogut, and T. Yildrim, "Giant charge fluctuations with Se height and Fe-vacancy formation in M_xFe_{2-y}Se_2," Phys. Rev. B 89, 054519 (2014).

Oliker, Leonid

Sukhyun Song and Jeffrey K. Hollingsworth, "Designing and Auto-Tuning Parallel 3-D FFT for Computation-Communication Overlap," Proceedings of the 19th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming (PPoPP), Orlando, FL, February 2014.

H. M. Aktulga, A. Buluc, S. Williams, C. Yang, "Optimizing Sparse Matrix-Multiple Vector Multiplication for Nuclear Configuration Interaction Calculations", 2014 International Parallel and Distributed Processing Symposium (IPDPS 2014).

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,

W.A. de Jong, L. Lin, C. Yang, H. Shan, L. Oliker Toward modeling collective phenomena in complex molecular environments for CMMSE 2014,

Olmsted, David

J.M. Solomon, N. Adelstein, L.C. De Jonghe,and M. Asta. First principles study of pyrophosphate defects and dopantdefect interactions in strontium-doped lanthanum orthophosphate. J. Mater. Chem. A, 2, 1047-1053 (2014).

V. Alexandrov, N. Gronbech-Jensen, A. Navrotsky, and M. Asta. Theoretical Study of Mixing Energetics in Homovalent Fluorite-Structured Oxide Solid Solutions. J. Nucl. Mater. 444, 292-297 (2014). [Listed as submitted in last years request]

J. M. Solomon, V. Alexandrov, B. Sadigh, A. Navrotsky, and M. Asta. Computational study of the energetics and defect clustering tendencies for Y- and La-doped UO2. Acta Materialia, 78, 282-289 (2014).

Keith G. Ray, David L. Olmsted, Jessica M. R. Burton, Yao Houndonougbo, Brian B. Laird, and Mark Asta. Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics. Chem. Mater., 26, 3976−3985 (2014).

H. Ding, V. I. Razumovskly, and M. Asta. Self diffusion anomaly in ferromagnetic metals: A density-functional-theory investigation of magnetically ordered and disordered Fe and Co. Acta Mater. 70, 130-136 (2014).

Isaac M. Markus, Nicole Adelstein, Mark Asta, and Lutgard C. De Jonghe. Ab Initio Calculation of Proton Transport in DyPO4. The Journal of Physical Chemistry C 118 (10), 5073-5080 (2014).

Feng Lin, Isaac M Markus, Dennis Nordlund, Tsu-Chien Weng, Mark D Asta, Huolin L Xin, and Marca M Doeff. Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries. Nat. Commun., 5:3529 (2014).

Omelchenko, Yuri

Moesta et al. 2014, GRHydro: a new open-source general-relativistic magnetohydrodynamics code for the Einstein toolkit Classical and Quantum Gravity, http://adsabs.harvard.edu/abs/2014CQGra..31a5005M

Moesta et al. 2014, Magnetorotational Core-collapse Supernovae in Three Dimensions ApJ Letters, http://adsabs.harvard.edu/abs/2014ApJ...785L..29M

Ott, Christian

Couch & Ott 2013 Revival of the Stalled Core-collapse Supernova Shock Triggered by Precollapse Asphericity in the Progenitor Star ApJ Letters, http://adsabs.harvard.edu/abs/2013ApJ...778L...7C

Couch & Ott 2014 The Role of Turbulence in Neutrino-Driven Core-Collapse Supernova Explosions ApJ Letters (submitted), http://adsabs.harvard.edu/abs/2014arXiv1408.1399C

Clausen et al. 2014 The Black Hole Formation Probability ApJ submitted, http://adsabs.harvard.edu/abs/2014arXiv1408.1399C

Abdikamalov et al. 2014 Measuring the angular momentum distribution in core-collapse supernova progenitors with gravitational waves Phys. Rev. D., http://adsabs.harvard.edu/abs/2014PhRvD..90d4001A

Ovchinnikov, Mikhail

Hagos, S., Z. Feng, K. Landu, and C. N. Long (2014), Advection, moistening, and shallow-to-deep convection transitions during the initiation and propagation of Madden-Julian Oscillation, J. Adv. Model. Earth Syst., 6, doi:10.1002/2014MS000335.

Ozolins, Vidvuds

1. 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," to appear in New Journal of Physics (2014).

2. Jordan Aguirre, Amy Ferreira, Hong Ding, Samson A. Jenekhe, Nikos Kopidakis, Mark D. Asta, Laurent Pilon, Yves Rubin, Sarah H. Tolbert, Benjamin J. Schwartz, Bruce Dunn, and Vidvuds Ozolins, "Panoramic View of Electrochemical Pseudocapacitor and Organic Solar Cell Research in Molecularly Engineered Energy Materials (MEEM)," Journal of Physical Chemistry C 118, 19505-19523 (2014). URL: http://dx.doi.org/10.1021/jp501047j. *** JOURNAL COVER. ***

3. Hong Ding, Hao Lin, Babak Sadigh, Fei Zhou, Vidvuds Ozolins, and Mark Asta, "Computational Investigation of Electron Small Polarons in alpha-MoO3," Journal of Physical Chemistry C 118, 15565- 8722;15572 (2014). URL: http://dx.doi.org/10.1021/jp503065x.

4. Hao Lin, Fei Zhou, Chi-Ping Liu, and Vidvuds Ozolins, "Non-Grotthuss Proton Diffusion Mechanism in Tungsten Oxide Dihydrate from First-Principles Calculations," Journal of Materials Chemistry A 2, 12280-12288 (2014). URL: http://dx.doi.org/10.1039/c4ta02465f.

6. Y. Zhang, V. Ozolins, D. Morelli, and C. Wolverton, "Prediction of new stable compounds and promising thermoelectrics in the Cu-Sb-Se system," Chemistry of Materials 26, 3427-3435 (2014). URL: http://dx.doi.org/10.1021/cm5006828.

7. Chia-Hsiu Hsu, Hua-Rong Chang, Feng-Chuan Chuang, Yu-Tzu Liu, Zhi-Quan Huang, Hsin Lin, Vidvuds Ozolins, and Arun Bansil, "First-principles study of atomic structures and electronic properties of ultrathin Bi films on Ge(111)," Surface Science 626, 68-75 (2014). URL: http://dx.doi.org/10.1016/j.susc.2014.03.024.

8. K. J. Michel and V. Ozolins, "Theory of mass transport in sodium alanate," Journal of Materials Chemistry A 2 (12), 4438-4448 (2014). URL: http://dx.doi.org/10.1039/C3TA14692H.

9. V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, "Compressed plane waves yield a compactly supported multiresolution basis for the Laplace operator," Proceedings of the National Academy of Sciences of the United States of America (PNAS) 111 (5), 1691-1696 (2014). URL: http://dx.doi.org/10.1073/pnas.1323260111.

10. V. Ozolins, R. Lai, R. E. Caflisch, and S. Osher, "Compressed modes for variational problems in mathematics and physics," Proceedings of the National Academy of Sciences of the United States of America (PNAS) 110 (46), 18368-18373 (2013). URL: http://dx.doi.org/10.1073/pnas.1318679110

11. Chin-Yi Chiu, Hao Wu, Zhaoying Yao, Fei Zhou, Hua Zhang, Vidvuds Ozolins, and Yu Huang, "Facet- selective adsorption on noble metal crystals guided by electrostatic potential surfaces of aromatic molecules," Journal of American Chemical Society 135 (41), 15489-15500 (2013). URL: http://dx.doi.org/10.1021/ja406018u.

12. L. J. Nelson, G. L. W. Hart, S. Reese, F. Zhou, and V. Ozolins, "Cluster expansion made easy with Bayesian compressive sensing," Physical Review B 88, 155105 (2013). URL: http://link.aps.org/doi/10.1103/PhysRevB.88.155105.

Paesani, Francesco

G.R. Medders and F. Paesani, "Water Dynamics in Metal-Organic Frameworks: Effects of Heterogeneous Confinement Predicted by Computational Spectroscopy", J. Phys. Chem. Lett. 5, 2897 (2014).

Joanne J.K., OBrien E.J., Lerman J.A., Zengler K., Palsson B.O., Feist A.M. Reconstruction and modeling protein translocation and compartmentalization in Escherichia coli at the genome-scale. BMC Systems Biology, 8:110. (2014).

Pankin, Alexei

V. Tangri, T. Rafiq, A.H. Kritz, and A.Y. Pankin, Numerical Analysis of Drift Resistive Inertial Ballooning Modes (accepted for publication to Journal of Phys. Plasmas).

T. Rafiq, A. H. Kritz, V. Tangri, A. Y. Pankin, I. Voitsekhovitch, and R.V. Budny, Comparison of Simulation and Experimental Temperature Profiles in L-Mode Tokamak Plasmas Using an Improved Multi-Mode Model (submitted for publication to Phys. Plasmas).

R.J. Groebner, C.S. Chang, J.W. Hughes, \dots, A.Y. Pankin {\em et al.} Improved understanding of physics processes in pedestal structure, leading to improved predictive capability for ITER, Nucl. Fusion 5, 093024 (2013).

A.Y. Pankin, S. Kruger, R.J. Groebner, A. Hakim, A.H. Kritz, and T. Rafiq, Validation of anomalous transport models using additive flux minimization technique. Phys. Plasmas 20, 102501 (2013).

Paolucci, Samuel

Paolucci, S., Zikoski, Z., and Wirasaet, D., WAMR: An adaptive wavelet method for the simulation of compressible reacting flow. Part I. Efficiency and accuracy of algorithm, Journal of Computational Physics, Vol. 272, 2014, pp. 814 841.

Patton, Edward

Lohou and Patton, 2014, Surface Energy Balance and Buoyancy Response to Shallow Cumulus Shading, Journal of the Atmospheric Sciences, vol 71, pp. 665-682.

Pau, George

Pau, G. S. H., G. Bisht, and 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, 7, doi:10.5194/gmd-7-2091-2014, 2091-2105.

Penner, Joyce

Yun, Y. and J. E. Penner, 2013: An evaluation of the potential radiative forcing and climatic impact of marine organic aerosols as heterogeneous ice nuclei, Geophys. Res. Lett., 40, 4121-4126.

Lin, G., S. Sillman, J. E. Penner, and A. Ito, 2014: Global modeling of SOA: The use of different mechanisms for aqueous-phase formation, Atmos. Chem. Phys., 14, 5451-5475, doi:10.5194/acp-14- 5451-2014.

Lin, G., J. E. Penner, M. G. Flanner, S. Sillman, L. Xu, and C. Zhou, 2014: Radiative forcing of organic aerosol in the atmosphere and on snow: Effects of SOA and brown carbon, J. Geophys. Res. Atmos., 119, doi:10.1002/2013JD021186.

Jiao, C., M. G. Flanner, S. E. Bauer, N. Bellouin, T. Bernsten, H. Bian, M. Chin, N. De Luca, T. Diehl, J. Feichter, S. Ghan, T. Iversen, S. Kinne, A. Kirkev�g, D. Koch, X. Liu, G. Mann, G. Myhre, T. van Noije, J.E. Penner, G. Pitari, M. Schulz, �. Seland, R. B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, Y. Yun, and K. Zhang, 2014: An AeroCom assessment of black carbon in Arctic snow and sea ice, Atmos. Chem. Phys., 14, 2399-2417, doi:10.5194/acp-14-2399-2014.

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.

Komurcu, M., T. Storelvmo, I. Tan, U. Lohmann, Y. Yun, J. E. Penner, Y. Wang, X. Liu, T. Takemura, 2014: Inter-comparison of the cloud water phase among global climate models, J. Geophys. Res., 119, 3372- 3400, doi:10.1002/2013JD021119.

Perahia, Dvora

Anupriya Agrawal, Dipak Aryal, Dvora Perahia, Ting Ge, and Gary S. Grest, Coarse Graining Atatic Polystyrene and its Analogues, Macromolecules 47, 3210 (2014).

Ting Ge, Mark O. Robbins, Dvora Perahia, and Gary S. Grest, Healing of Polymer Interfaces: Interfacial Dynamics, Entanglements, and Strength, Physical Review E 90, 012602 (2014).

Dipak Aryal, Thusitha Etampawala, Dvora Perahia, and Gary S. Grest, Phase

Behavior of a Single Structured Ionomer Chain in Solution, Macromolecular Theory

and Simulation (2014), published online Aug, 2014.

Perazzo, Amedeo

Kern, Jan, et al. "Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy." Nature communications 5 (2014).

Perlmutter, Saul

J. Nordin, et al., Lensed Type Ia supernovae as probes of cluster mass models, Monthly Notices of the Royal Astronomical Society, v440, p2742 (2014)

Persson, Kristin

1) Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, Applied Physics Letters Materials. 1, 011002 (2013) **Journal Cover, inaugural issue

2) L. Cheng, E. J. Crumlin, W. Chen, R. Qiao, H. Hou, S. F. Lux, V. Zorba, R. Russo, R. Kostecki, Z. Liu, K. Persson, W. Yang, J. Cabana, T. Richardson, G. Chen, and M. Doeff, Origin of High Electrolyte-Electrode Interfacial Resistances in Lithium Cells Containing Garnet Type Solid Electrolytes, DOI: 10.1039/C4CP02921F, Phys. Chem. Chem. Phys., 2014, 16, 18294-18300

3) S.P. Ong, S. Cholia, A. Jain, M. Brafman, G. Ceder, K.A. Persson, The Materials API: A simple, powerful application programming interface (API) for materials data based on Representational State Transfer (REST) principles, submitted to Computational Materials Science

We note that over 151 publications have cited the Materials Project itself, with over 30 of them using data

from the Materials Project that was initially generated at NERSC. The MP collaboration has several papers in

preparation based on NERSC resources.

[1] K.S. Han, N.N. Rajput, X. Wei, W. Wang, J.Z. Hu, K. a Persson, et al., Diffusional motion of redox centers in carbonate electrolytes., J. Chem. Phys. 141 (2014) 104509.

[2] S.H. Lapidus, N.N. Rajput, X. Qu, K.W. Chapman, K. a Persson, P.J. Chupas, Solvation structure and energetics of electrolytes for multivalent energy storage., Phys. Chem. Chem. Phys. (2014).

[3] S. DeWitt, K. Thornton, Model for anodic film growth on aluminum with coupled bulk transport and interfacial reactions., Langmuir. 30 (2014) 5314�25.

[4] F. Tian, M. Radin, D. Siegel, Enhanced Charge Transport in Amorphous Li2O2, Chem. Mater. 26 (2014) 2952.

[5] M. Liu, Z. Rong, R. Malik, P. Canepa, A. Jain, G. Ceder, K. Persson, Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations, under review for Energy & Environmental Science

Persson, Per-Olof

B. Froehle and P.-O. Persson, High-Order Accurate Fluid-Structure Simulation of a Tuning Fork, Comput. \& Fluids, Vol. 98, pp. 230-238, Jul 2014.

B. Froehle and P.-O. Persson, A high-order discontinuous Galerkin method for fluid-structure interaction with efficient implicit-explicit time stepping, J. Comp. Phys., Vol. 272, pp. 455-470, Sep 2014.

D. J. Willis, P.-O. Persson, Multiple-Fidelity Computational Framework for the Design of Efficient Flapping Wings, AIAA Journal, accepted for publication.

Petigura, Erik

Petigura, Howard, and Marcy, ``Prevalence of Earth-size Planets Orbiting Sun-like Stars,'' Proceedings of the National Academy of Science.

Pickett, Warren

H. B. Rhee and W. E. Pickett, Strong Interactions, Narrow Bands, and Dominant Spin-orbit Coupling in Mott Insulating Quadruple Perovskite CaCo$_3$V$_4$O$_{12}$, submitted to Phys. Rev. B.

A. S. Botana and W. E. Pickett, Dielectric Response of Electron-doped Ionic Superconductor LixZrNCl, Phys. Rev. B (2014, in press).

Y.-J. Song, K.-H. Ahn, K.-W. Lee, and W. E. Pickett, Unquenched eg1 orbital moment in the Mott insulating antiferromagnet KOsO4, submitted to Phys. Rev. B.

Pindzola, Michael

T. W. Gorczyca, T. G. Lee, and M. S. Pindzola, Two-electron photoionization processes in He@C_60 using R-matrix with pseudostates and time-dependent close-coupling methods, Journal of Physics B 46, 195201 (October 2013).

M. M. A. Shorman, M. F. Gharaibeh, J. M. Bizau, D. Cubaynes, S. Guilbuad, N. E. Hassan, C. Miron, C. Nicolas, E. Robert, I. Sakho, C. Blancard, and B. M. McLaughlin, K-shell photoionization of Be-like and Li-like ions of atomic nitrogen: experiment and theory, Journal of Physics B 46, 195701 (October 2013).

M. F. Ciappina, T. G. Lee, M. S. Pindzola, and J. Colgan, Nucleus-nucleus effects in differential cross sections for antiproton-impact ionization of H atoms, Physical Review A 88, 042714 (October 2013).

J. W. Abdallah Jr., J. Colgan, and N. Rohringer, Time dependent calculations of electron energy distribution functions for Neon gas in the presence of intense XFEL radiation, Journal of Physics B 46, 235004 (December 2013).

M. S. Pindzola, S. A. Abdel-Naby, F. Robicheaux, and J. Colgan, Single and double photoionization of Ne+8, Journal of Physics B 47, 085002 (April 2014).

B. M. McLaughlin, J. M. Bizau, D. Cubaynes, M. M. A. Shorman, S. Guilbaud, I. Sakho, C. Blancard, and M. F. Gharaibeh, K-shell photoionization of B-like oxygen ions: experiment and theory, Journal of Physics B 47, 115201 (June 2014).

A. Arakelyan, T. Topcu, F. Robicheaux, and T. F. Gallagher, Spectrum of quasi-stable states in a strong microwave field, Physical Review A 90, 013413 (July 2014).

A. Muller, S. Schippers, R. A. Phaneuf, S. W. J. Scully, A. Aguilar, C. Cisneros, M. F. Gharaibeh, A. S. Schlachter, and B. M. McLaughlin, K-shell photoionization of Be-like Boron ions: experiment and theory, Journal of Physics B 47, 135201 (July 2014).

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 (September 2014).

M. S. Pindzola, T. G. Lee, S. A. Abdel-Naby, F. Robicheaux, J. Colgan, and M. F. Ciappina, Neutron-impact ionization of He, Journal of Physics B (October 2014).

J. M. Munoz-Burgos, K. H. Burrell, W. M. Solomon, B. A. Grierson, S. D. Loch, C. P. Ballance, and C. Chrystal, Kinetic theory and atomic physics corrections for determination of ion velocities from charge-exchange spectroscopy, Nuclear Fusion 53, 093012 (September 2013).

S. Ali, I. Orban, S. Mahmood, S. D. Loch, and R. Schuch, Experimental rate coefficients of F+5 recombining into F+4, Astronomy and Astrophysics 557, A2 (September 2013).

G. Armstrong, J. P. Colgan, and M. S. Pindzola, Angular distributions for the electron-impact single ionization of Na and Mg, Physical Review A 88, 042713 (October 2013).

M. S. Pindzola, S. D. Loch, A. Borovik, M. F. Gharaibeh, J. K. Rudolph, S. Schippers, and A. Muller, Electron-impact ionization of moderately charged Xenon ions, Journal of Physics B 46, 215202 (November 2013).

M. F. Ciappina, M. S. Pindzola, and J. P. Colgan, Non-perturbative calculations of single and double ionization of He by swift U+92 projectiles, Journal of Physics B 46, 215206 (November 2013).

C. J. Fontes, K. A. Erikson, J. Colgan, H. L. Zhang, and J. P. Hughes, Spectral modeling of supernova remnants, High Energy Density Physics 10, 43 (March 2014).

G. S. J. Armstrong, J. Colgan, D. P. Kilcrease, and N. H. Magee Jr., Ab initio calculation of the non-relativistic free-free Gaunt factor incorporating plasma screening, High Energy Density Physics 10, 61 (March 2014).

M. S. Pindzola, Electron-impact ionization of the inner subshells of Uranium, Physical Review A 90, 022708 (August 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 (September 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 (September 2014).

Pleim, Jonathan

Gan, C.-M., Pleim, J., Mathur, R., Hogrefe, C., Long, C. N., Xing, J., Roselle, S., and Wei, C.: Assessment of the effect of air pollution controls on trends in shortwave radiation over the United States from 1995 through 2010 from multiple observation networks, Atmos. Chem. Phys., 14, 1701-1715, doi:10.5194/acp-14-1701-2014, 2014.

Plewa, Tomasz

1. Modica, Frank; Plewa, Tomasz; Zhiglo, Andrey, The Braginskii model of the Rayleigh-Taylor instability. I. Effects of self-generated magnetic fields and thermal conduction in two dimensions, 2013, High Energy Density Physics, 9, pp. 767-780

2. Handy, Timothy; Plewa, Tomasz; Odrzywołek, Andrzej, Toward Connecting Core-collapse Supernova Theory with Observations. I. Shock Revival in a 15 M ⊙ Blue Supergiant Progenitor with SN 1987A Energetics, 2014, Astrophysical Journal, 783, A125, 22 pp.

3. Handy, Timothy; Plewa, Tomasz; Drake, R. Paul; Zhiglo, Andrey, Prospects of turbulence studies in high-energy density laser-generated plasma: Numerical investigations in two dimensions, 2014, High Energy Density Physics, 11, pp. 1-11

Ponomareva, Inna

1. E. Glazkova, Kevin McCash, C.-M. Chang, B. K. Mani and I. Ponomareva, ``Tailoring properties of ferroelectric ultrathin films by partial charge compensation'', Appl. Phys. Lett. 104, 012909 (2014).

2. B. K. Mani, C.-M. Chang, and I. Ponomareva, ``Atomistic study of soft-mode dynamics in PbTiO$_3$'', Phys. Rev. B 88, 064306 (2013);

3. S. Lisenkov, B. K. Mani, C.-M. Chang, J. Almand, and I. Ponomareva , ``Multicaloric effect in ferroelectric PbTiO$_3$ from first principles'', Phys. Rev. B 87, 224101 (2013).

4. Qingteng Zhang and I Ponomareva, ``Depolarizing field in temperature-graded ferroelectrics from an atomistic viewpoint'',

New J. Phys. 15, 043022 (2013).

5. J. Weerasinghe, L. Bellaiche, T.Ostapchuk, P. Kuzel, C. Kadlec, S. Lisenkov, I. Ponomareva, J. Hlinka, ``Emergence of central mode in the paraelectric phase of ferroelectric perovskites'', MRS Communications 3, 42 (2013).

6. Kevin McCash, B. K. Mani, C.-M. Chang, and I. Ponomareva ``The role of mechanical boundary conditions in the soft mode dynamics of PbTiO$_3$'', J. Phys.: Cond. Matt., accepted 2014

Poon, Alan

1.B. Aharmim et al. (SNO Collaboration), A Search for Astrophysical Burst Signals at the Sudbury Neutrino Observatory, Astropart. Phys. 55, 1 (2014).

Porter, R. (Jeff)

Measurement of longitudinal spin asymmetries for weak boson production in polarized proton-proton collisions at RHIC, Phys. Rev. Lett. 113 (2014) 72301

Beam-energy dependence of charge separation along the magnetic field in Au+Au collisions at RHIC, Phys. Rev. Lett. 113 (2014) 52302

Beam energy dependence of moments of the net-charge multiplicity distributions in Au+Au collisions at RHIC, Phys. Rev. Lett. 113 (2014) 92301

Beam-Energy Dependence of Directed Flow of Protons, Antiprotons and Pions in Au+Au Collisions, Phys. Rev. Lett. 112 (2014) 162301

Dielectron Mass Spectra from Au+Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV, Phys. Rev. Lett. 113 (2014) 22301

Suppression of Upsilon Production in d+Au and Au+Au Collisions at sqrt(s_NN) = 200 GeV, Phys. Lett. B 735 (2014) 127

$J/\psi$ production at low $p_T$ in Au+Au and Cu+Cu collisions at $\sqrt{s_{NN}}$ = 200 GeV at STAR, Phys. Rev. C 90 (2014) 24906

Energy dependence of moments of net-proton multiplicity distributions at RHIC, Phys. Rev. Lett. 112 (2014) 32302

Neutral pion cross section and spin asymmetries at intermediate pseudorapidity in polarized proton collisions at sqrt{s}=200 GeV, Phys. Rev. D 89 (2014) 12001

Measurement of Charge Multiplicity Asymmetry Correlations in High Energy Nucleus-Nucleus Collisions at 200 GeV, Phys. Rev. C 89 (2014) 44908

Jet-Hadron Correlations in sqrt{s_{NN}} = 200 GeV Au+Au and p+p Collisions, Phys. Rev. Lett. 112 (2014) 122301

Fluctuations of charge separation perpendicular to the event plane and local parity violation in sqrt(s_NN)=200 GeV Au+Au collisions at RHIC, Phys. Rev. C 88 (2013) 64911

Beauty production in pp collisions at sqrt(s) = 2.76 TeV, measured using semi-electronic decays , In Press, Physics Lett. B (2014).

Transverse momentum dependence of inclusive primary charged-particle production in pPb collisions at sqrt(sNN) = 5.02 TeV , Eur. Phys. J. C 74 (2014) 3054

Azimuthal anisotropy of D meson production in Pb-Pb collisions at sNN=2.76 TeV, Phys. Rev. C 90 (2014) 034904

Measurement of quarkonium production at forward rapidity in pp collisions at s= 7 TeV, Eur. Phys. J. C 74 (2014) 2974

Production of charged pions, kaons and protons at large transverse momenta in pp and Pb-Pb collisions at sNN = 2.76 TeV , PLB 736 (2014) 196-207

Centrality, rapidity and transverse momentum dependence of J/Ψ suppression in Pb-Pb collisions at sNN=2.76 TeV , PLB 743 (2014) 314-327

Measurement of charged jet suppression Pb-Pb collisions at sNN = 2.76 TeV , JHEP03(2014)013

J/ψ production and nuclear effects in p-Pb collisions at sNN = 5.02 TeV , JHEP02(2014)073

Two and Three-Pion Quantum Statistics Correlations in Pb-Pb Collisions at sNN = 2.76 TeV at the LHC, Phys. Rev. C 89 (2), 024911 (2014)

Directed flow of charged particles at mid-rapidity relative to the spectator plane in Pb-Pb collisions at sNN = 2.76 TeV, Phys. Rev. Lett. 111 (2013) 232302

Energy Dependence of the Transverse Momentum Distributions of Charged Particles in pp Collisions Measured by ALICE, Eur. Phys. J. C (2013) 73:2662

Multi-strange baryon production at mid-rapidity in Pb-Pb collisions at sNN = 2.76 TeV, Phys. Lett. B 728 (2014) 216�227

K0s and Lambda production in Pb�Pb collisions at sqrt(sNN)=2.76 TeV, Phys. Rev. Lett. 111 (2013) 222301

Multiplicity Dependence of pi+-, K+-, K0S, p (pbar) and Lambda (Lambdabar) in p--Pb Collisions at √sNN = 5.02 TeV, Phys. Lett. B 728 (2014) 25�38

Charmonium and e+e- pair photoproduction at mid-rapidity in ultra-peripheral Pb-Pb collisions at √sNN= 2.76 TeV, Eur. Phys. J. C 73 (2013) 2617

Multiplicity dependence of the average transverse momentum in pp, p-Pb, and Pb-Pb collisions at the LHC, Physics Letters B 727 (2013) 371�380

J/Psi Elliptic Flow in Pb-Pb Collisions at sNN = 2.76 TeV, Phys. Rev. Lett. 111 (2013) 162301

Pratt, Lawrence (Larry)

1. Lawrence M. Pratt, Darryl D. Dixon, Marc Tius Mixed Aggregates of 1-Methoxyallenyllithium with Lithium Chloride Chemistry Open, In Press

2. Ramachandran, B.; Waithe, S.; Pratt, L. M. Rearrangement Reactions of Lithiated Oxiranes J. Org. Chem., 2013, 78, 10776-10783

3. Yoke-Leng Sim, Noridayu Omer, M. Niyaz Khan and Lawrence M. Pratt. Ultraviolet-Visible Study on Acid-Base Equilibria of 2-Substituted-4(3H)-Quinazolinones. Tetrahedron 2013, 69, 2524-2533

Prendergast, David

1. 1.X‑ray Absorption Spectra of Dissolved Polysulfides in Lithium−Sulfur Batteries from First-Principles, Tod A. Pascal, Kevin H. Wujcik, Juan Velasco-Velez, Chenghao Wu, Alexander A. Teran, Mukes Kapilashrami,Jordi Cabana, Jinghua Guo, Miquel Salmeron, Nitash Balsara,David Prendergast. The Journal of Physical Chemistry Letters, 2014, 5, 1547−1551

2. Atomic-Scale Perspective of Ultrafast Charge Transfer at a DyeSemiconductor Interface, Katrin R. Siefermann, Chaitanya D. Pemmaraju, Stefan Neppl, Andrey Shavorskiy, Amy A. Cordones, Josh Vura-Weis, Daniel S. Slaughter, Felix P. Sturm, Fabian Weise, Hendrik Bluhm, Matthew L. Strader, Hana Cho, Ming-Fu Lin, Camila Bacellar, Champak Khurmi, Jinghua Guo, Giacomo Coslovich, Joseph S. Robinson, Robert A. Kaindl, Robert W. Schoenlein, Ali Belkacem, Daniel M. Neumark, Stephen R. Leone, Dennis Nordlund, Hirohito Ogasawara, Oleg Krupin, Joshua J. Turner, William F. Schlotter, Michael R. Holmes, Marc Messerschmidt, Michael P. Minitti, Sheraz Gul, Jin Z. Zhang, Nils Huse, David Prendergast, and Oliver Gessner, The Journal of Physical Chemistry Letters, 2014, 5, 2753-2759

3. Toward Equatorial Planarity about Uranyl: Synthesis and Structure of Tridentate Nitrogen-Donor {UO2}2+ Complexes, Roy Copping, Byoungseon Jeon, C. Das Pemmaraju, Shuao Wang, Simon J. Teat, Markus Janousch, Tolek Tyliszczak, Andrew Canning, Niels Grønbech-Jensen, David Prendergast, and David K. Shuh, Inorganic Chemistry, 2014, 53, 2506-2515

X-Ray Absorption Spectroscopy of LiBF4 in Propylene Carbonate: A Model Lithium Ion Battery Electrolyte. 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, Phys. Chem. Chem. Phys. (accepted Aug 2014) http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/C4CP03240C#!divAbstract

Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane. Royce K. Lam, Orion Shih, Jacob W. Smith, Alex T. Sheardy, Anthony M. Rizzuto, David Prendergast, and Richard J. Saykally, J. Chem. Phys. 140, 234202 (2014)

The X-ray absorption spectra of dissolved polysulfides in lithium-sulfur batteries from first-principles. Tod A. Pascal , Kevin Hamilton Wujcik , Juan J. Velasco-Velez , Cheng-Hao Wu , Alexander Andrew Teran , Mukes Kapilashrami , Jordi Cabana , Jinghua Guo , Miquel Salmeron , Nitash P. Balsara , and David G. Prendergast, J. Phys. Chem. Lett., 5, 1547 (2014).

Finite temperature effects on the X-ray absorption spectra of lithium compounds: First-principles interpretation of X-ray Raman measurements. Tod A. Pascal, Ulrike Boesenberg, Robert Kostecki, Thomas J. Richardson, Tsu-Chien Weng, Dimosthenis Sokaras, Dennis Nordlund, Eamon McDermott, Alexander Moewes, Jordi Cabana and David Prendergast, J. Chem. Phys. 140, 034107 (2014).

Smit, Berend

Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy. Walter S. Drisdell, Roberta Poloni, Thomas M. McDonald, Jeffrey R. Long, Berend Smit, Jeffrey B. Neaton, David Prendergast, and Jeffrey B. Kortright, J. Am. Chem. Soc. 139, 035104 (2013).

Price, Stephen

Guillermo Barro et al. (CANDELS collaboration) 2013, CANDELS: The Progenitors of Compact Quiescent Galaxies at z ~ 2, ApJ, 765, 104

Primack, Joel

A. Dekel, A. Zolotov, D. Tweed, M. Cacciato, D. Ceverino, J.R. Primack 2013, Toy Models for Galaxy Formation versus Simulations, MNRAS, 435, 999

Christopher W. Churchill, Nikole M. Nielsen, Glenn G. Kacprzak, Sebastian Trujillo-Gomez 2013, The Self- Similarity of the Circumgalactic Medium with Galaxy Virial Mass: Implications for Cold-Mode Accretion, ApJL, 763, L42

Christopher W. Churchill, Sebastian Trujillo-Gomez, Nikole M. Nielsen, Glenn G. Kacprzak 2013, MAGIICAT III. Interpreting Self-Similarity of the Circumgalactic Medium with Virial Mass using MgII Absorption, ApJ, 779, 87

Michele Fumagalli, Joseph F. Hennawi, J. Xavier Prochaska, Daniel Kasen, Avishai Dekel, Daniel Ceverino, Joel Primack 2014, Confronting Simulations of Optically Thick Gas in Massive Halos with Observations at z=2-3, ApJ, 780, 74

Ji-hoon Kim et al. (AGORA collaboration) 2014, The AGORA High-resolution Galaxy Simulations Comparison Project, ApJS, 210, 14

Avishai Dekel, Andreas Burkert 2014, Wet disc contraction to galactic blue nuggets and quenching to red nuggets, MNRAS, 438, 1870

Guillermo Barro et al. (CANDELS collaboration) 2014, CANDELS+3D-HST: Compact SFGs at z ~ 2-3, the Progenitors of the First Quiescent Galaxies, ApJ, 791, 52

Daniel Ceverino, Anatoly Klypin, Elizabeth Klimek, Sebastian Trujillo-Gomez, Christopher W. Churchill, Joel Primack, Avishai Dekel 2014, Radiative feedback and the low efficiency of galaxy formation in low-mass haloes at high redshift, MNRAS, 442, 1545

Kenza S. Arraki, Anatoly Klypin, Surhud More, Sebastian Trujillo-Gomez 2014, Effects of baryon removal on the structure of dwarf spheroidal galaxies, MNRAS, 438, 1466

A. van der Wel, Yu-Yen Chang, E.F. Bell, B.P. Holden, H.C. Ferguson, M. Giavalisco, H.-W. Rix, R. Skelton, K. Whitaker, I. Momcheva, G. Brammer, S.A. Kassin, M. Martig, A. Dekel, D. Ceverino, D.C. Koo, M. Mozena, P.G. van Dokkum, M. Franx, S.M. Faber, J. Primack 2014, Geometry of Star-Forming Galaxies from SDSS, 3D-HST and CANDELS, ApJL, 792, L6

Nir Mandelker, Avishai Dekel, Daniel Ceverino, Dylan Tweed, Christopher E Moody, Joel Primack 2014, The population of giant clumps in simulated high-z galaxies: in situ and ex situ migration and survival, MNRAS, 443, 3675

Christopher E. Moody, Yicheng Guo, Nir Mandelker, Daniel Ceverino, Mark Mozena, David C. Koo, Avishai Dekel, Joel Primack 2014, Star Formation and Clumps in Cosmological Galaxy Simulations with Radiation Pressure Feedback, MNRAS, 444, 1389

Ji-hoon Kim, Tom Abel, Oscar Agertz, Greg L. Bryan, Daniel Ceverino, Charlotte Christensen, Charlie Conroy, Avishai Dekel, Nickolay Y. Gnedin, Nathan J. Goldbaum, Javiera Guedes, Oliver Hahn, Alexander Hobbs, Philip F. Hopkins, Cameron B. Hummels, Francesca Iannuzzi, Dusan Keres, Anatoly Klypin, Andrey V. Kravtsov, Mark R. Krumholz, Michael Kuhlen, Samuel N. Leitner, Piero Madau, Lucio Mayer, Christopher E. Moody, Kentaro Nagamine, Michael L. Norman, Jose O?e, Brian W. O'Shea, Annalisa Pillepich, Joel R. Primack, Thomas Quinn, Justin I. Read, Brant E. Robertson, Miguel Rocha, Douglas H. Rudd, Sijing Shen, Britton D. Smith), Alexander S. Szalay, Romain Teyssier, Robert Thompson, Keita Todoroki, Matthew J. Turk, James W. Wadsley, John H. Wise, Adi Zolotov (for the AGORA Collaboration) 2014, The AGORA High- resolution Galaxy Simulations Comparison Project, ApJS, 210, 14

Philip F. Hopkins, Dusan Keres, Jose Onorbe, Claude-Andre Faucher-Giguere, Eliot Quataert, Norm Murray , James S. Bullock 2014, Galaxies on FIRE (Feedback In Realistic Environments): Stellar Feedback Explains Cosmologically Inefficient Star Formation, MNRAS in press (http://arxiv.org/abs/1311.2073)

Proffen, Thomas

C.W. Li, O. Hellman, J. Ma, A.F. May, H. Cao, X. Chen, A.D. Christianson, G. Ehlers, D.J. Singh, B.C. Sales, and O. Delaire, "Phonon self-energy and origin of anomalous neutron scattering spectra in SnTe and PbTe thermoelectrics", Phys. Rev. Letters 112, 175501 (2014).

Punjabi, Alkesh

1. Homoclinic tangle in tokamak divertors, Alkesh Punjabi and Allen Boozer, Physics Letters A, 378, 2410-2416 (2014)

Puzyrev, Yevgeniy

1: M. P. Oxley, M. D. Kapetanakis, M. P. Prange, M. Varela, S. J. Pennycook, S. T. Pantelides, Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure, Microscopy & Microanalysis 20, 784-797 (2014). (Highlighted on the journal cover)

2:Y.-M. Kim, A. Morozovska, E. Eliseev, M. P. Oxley, R. Mishra, S. M. Selbach, T. Grande, S. T. Pantelides, S. V. Kalinin & A. Y. Borisevich, Direct observation of ferroelectric field effect and vacancy-controlled screening at the BiFeO3/LaxSr1-x MnO3 interface, Nature materials, PUBLISHED ONLINE: 17 AUGUST 2014 \| DOI: 10.1038/NMAT4058.

3: Xiao Shen, Emil A. Hernández-Pagan, Wu Zhou, Yevgeniy S. Puzyrev, Juan-Carlos Idrobo, Janet E. Macdonald, Stephen J. Pennycook, and Sokrates T. Pantelides, Interlaced crystals: Perfect Bravais lattices with interlaced chemical order revealed by real-space crystallography, Nature Communications, in press.

Qian, Yun

B. Yang, Y. Qian, G. Lin, R. Leung, Y. Zhang, Some issues in uncertainty quantification and parameter tuning: a case study of convective parameterization scheme in the WRF regional climate model, Atmospheric Chemistry and Physics, 12(5):2409-2427.

Yang B, Y Qian, G Lin, LYR Leung, PJ Rasch, GJ Zhang, SA McFarlane, C Zhao, Y Zhang, H Wang, M Wang, and X Liu. 2012. Uncertainty Quantification and Parameter Tuning in the CAM5 Zhang-McFarlane Convection Scheme and Physical Impact of Improved Convection on the Global Circulation and Climate, Journal of Geophysical Research. D. (Atmospheres), in press, DOI: 10.1029/2012JD018213

C. Zhao, X. Liu, Y. Qian, J. Yoon, Z. Hou, G. Lin, S. McFarlane, H. Wang, B. Yang, P.-L. Ma, H. Yan, J. Bao, A Sensitivity Study of Radiative Fluxes at the Top of Atmosphere to Cloud-Microphysics and Aerosol Parameters in the Community Atmosphere Model CAM5, Atmos. Chem. Phys., 13, 10969-10987, 2013, www.atmos- chem-phys.net/13/10969/2013/ doi:10.5194/acp-13-10969-2013

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. DOI: 10.3354/cr01213.

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. DOI: 10.3354/cr01213

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, in review

Quinn, Nigel

Quiter, Brian

Aucott, T.J.; Bandstra, M.S.; Negut, V.; Curtis, J.C.; Chivers, D.H.; Vetter, K., "Effects of Background on Gamma-Ray Detection for Mobile Spectroscopy and Imaging Systems," Nuclear Science, IEEE Transactions on , vol.61, no.2, pp.985,991, April 2014

Rabani, Eran

1) B. Li, W. H. Miller, Tal J. Levy, E. Rabani "Classical Mapping for Hubbard Operators: Application to the Double-Anderson Model ", J. Chem. Phys. 140, 204106 (2014).

2) B. Li, E.Y. Wilner, M. Thoss, E. Rabani, and W.H. Miller "A Quasi-Classical Mapping Approach to Vibrationally Coupled Electron Transport in Molecular Junctions", J. Chem. Phys. 140, 104110 (2014).

Rak, Zsolt

Xiaofeng Guo, Zsolt Rak, Amir Hossein Tavakoli, Udo Becker, Rodney C Ewing, Alexandra Navrotsky, Thermodynamics of thorium substitution in yttrium iron garnet: comparison of experimental and theoretical results, Journal of Materials Chemistry A, DOI: 10.1039/C4TA03683B (2014)

Zsolt Rak, C.J. OBrien, D.W. Brenner, First-principles investigation of boron defects in nickel ferrite spinel, Journal of Nuclear Materials, 452, p 446452, DOI: 10.1016/j.jnucmat.2014.05.031 (2014)

Anna-Gay D. Nelson, Zsolt Rak, Thomas E. Albrecht-Schmitt, Udo Becker, and Rodney C. Ewing, Three New Silver Uranyl Diphosphonates: Structures and Properties, Inorg. Chem. 53, 27872796, DOI: 10.1021/ic401897n (2014)

Zsolt Rak, Rodney C. Ewing, and Udo Becker,Electronic structure and thermodynamic stability of uranium-doped yttrium iron garnet, J. Phys.: Condens. Matter 25, 495502, DOI:10.1088/0953-8984/25/49/495502 (2013)

Zsolt Rak, Rodney C. Ewing, and Udo Becker, Ferric garnet matrices for immobilization of actinides, J. Nucl. Mater. 436, 1-7 (2013).

Zsolt Rak, Rodney C. Ewing, and Udo Becker, Role of iron in the incorporation of uranium in ferric garnet matrices, Phys. Rev. B 84, 155128 (2011).

Zsolt Rak, Rodney C. Ewing, and Udo Becker, First-principles investigation of Ca3(Ti, Zr, Hf, Sn)2Fe2SiO12 garnet structure for incorporation of actinides, Phys. Rev. B 83, 155123 (2011).

Ram, Abhay

A. E. White, N. T. Howard, M. Greenwald, M. L. Reinke, C. Sung, S. Baek, M. Barnes, J. Candy, A. Dominguez, D. Ernst, C. Gao, A. E. Hubbard, J. W. Hughes, Y. Lin, D. Mikkelsen, F. Parra, M. Porkolab, J. E. Rice, J. Walk, S. J. Wukitch, and Alcator C-Mod Team,"Multi-channel transport experiments at Alcator C-Mod and comparison with gyrokinetic simulations," Physics of Plasmas (2013).

N. T. Howard, A. E. White, M. L. Reinke, M. Greenwald, C. Holland, J. Candy, and J. R. Walk, "Validation of the gyrokinetic model in ITG and TEM dominated L-mode plasmas," Nuclear Fusion (2013).

N. T. Howard, A. E. White, M. Greenwald, C. Holland, and J. Candy, "Multi-scale gyrokinetic simulation of Alcator C-Mod tokamak discharges," Physics of Plasma (2014).

O. Ohia, J. Egedal, V. S. Lukin, W. Daughton, and A. Le, "Demonstration of anisotropic fluid closure capturing the kinetic structure of magnetic reconnection," Physical Review Letters (2012).

A. Le, J. Egedal, W. Daughton, W. Karimabadi, O. Ohia, and V. S. Lukin,"Regimes of the electron diffusion region in magnetic reconnection," Physical Review Letters (2013).

N. T. Howard, A. E. White, M. Greenwald, C. Holland, J. Candy, and J. E. Rice, "Impurity transport, turbulence transitions, and intrinsic rotation in Alcator C-Mod," submitted to Plasma Physics and Controlled Fusion (2014).

C. Sung, A. White, N. Howard, D. Mikkelsen, C. Holland, J. Rice, M. Reinke, C. Gao, P. Ennever, M. Porkolab, R. Churchill, C. Theiler, J.Walk, J. Hughes, A. Hubbard, and M. Greenwald, "Nonlinear gyrokinetic simulations of LOC/SOC plasmas and comparison with measured turbulence," to be submitted to Physics of Plasmas.

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," oral paper EX/2-3 to be presented at the 2014 IAEA Fusion Energy Conference, St. Petersburg, Russia.

M. Landreman and D. R. Ernst, "New velocity-space discretization for continuum kinetic calculations and Fokker-Planck collisions," Journal of Computational Physics (2013).

M. Landreman and D. R. Ernst, "Local and global Fokker-Planck neoclassical calculations showing flow and bootstrap current modification in a pedestal," Plasma Physics and Controlled Fusion (2012).

Ramachandran, Bala

B. R. Ramachandran, S. Waithe, and L. M. Pratt "Rearrangement reactions of lithiated oxiranes," J. Org. Chem.. 78, 10776-10783 (2013). DOI: 10.1021/jo401763v.

L. M. Pratt, B. K. Mai, and B. R. Ramachandran, "Correction to: Carbenoid Alkene Insertion Reactions of Oxiranyllithiums", J. Org. Chem. 79, 472-472 (2014). DOI: 10.1021/jo4026572

B. R. Ramachandran, S. Waithe, and L. M. Pratt "Correction to: Rearrangement reactions of lithiated oxiranes," J. Org. Chem.. 79, 471-471 (2014). DOI: 10.1021/jo4026397

G. L Gutsev, L. E Johnson, K. G. Belay, C. A. Weatherford, L. L. Gutsev; B. R. Ramachandran, "Structure and magnetic properties of Fe12X clusters," Chemical Physics, 430, 62-68 (2014). DOI: 10.1016/j.chemphys.2013.12.014

Ramakrishnan, Lavanya

N. Sun, R. Parthasarathi, A. M. Socha, J.Shi, S. Zhang, V. Stavila, K. L. Sale, B. A. Simmons and Seema Singh, Understanding pretreatment efficacy of four cholinium and imidazolium ionic liquids by chemistry and computation, Green Chem. 16 (2014) 2546-2557.

J. Shi, K. Balamurugan, R.Parthasarathi, N. Sathitsuksanoh, S. Zhang, V. Stavila, V. Subramanian, B.A. Simmons and S. Singh. Understanding The Role of Water during Ionic Liquid-Water Pretreatment of Lignocellulosic Biomass: Co-solvent or Anti-solvent? Green Chem. 16 (2014) 3830-3840

A. M. Socha, R. Parthasarathi, J.Shi, S. Pattathil, D. Whyte, M. Bergeron, S. Venkatachalam, M. G. Hahn, B.A. Simmons and S. Singh. Efficient biomass pretreatment using ionic liquids derived from lignin and hemicelluloses, Proceedings of the National Academy of Sciences (In Press)

Ramasubramaniam, Ashwin

Fampiou, I.; Ramasubramaniam, A. CO Adsorption on Defective Graphene-Supported Pt13 Nanoclusters, J. Phys. Chem. C 2013, 117 (39), 19927.

Randall, David

Firl, G., and D. A. Randall, 2014: Fitting and Analyzing Large-eddy Simulations Using Multiple Trivariate Gaussians. Submitted to J. Atmos. Sci. Arnold, N. P., M. Branson, Z. Kuang, D. A. Randall, and E. Tziperman, 2014: MJO intensification with warming in the super-parameterized CESM. Undergoing revisions for J. Climate.

Burt, M. A., D. A. Randall, and M. D. Branson, 2014: The birth of a new monsoon. Submitted to Nature.

McCrary, R. R., D. A. Randall, and C. Stan, 2014: Simulations of the West African Monsoon with a Super- Parameterized Climate Model. Part 1: The Seasonal Cycle. J. Climate, in press.

McCrary, R. R., D. A. Randall, and C. Stan, 2014: Simulations of the West African Monsoon with a Super- Parameterized Climate Model. Part 2: African Easterly Waves. J. Climate, in press.

Ranjbar, Vahid

Nuclear Instruments and Methods in Physics Research A 767 (2014) 112-125

Rappe, Andrew

1. E. H. Morales, J. M. P. Martirez, W. A. Saidi, A. M. Rappe, and D. A. Bonnell. Coexisting Surface Phases and Coherent One-Dimension Interfaces on BaTiO3(001). ACS Nano 8, 4465 (2014)

2. N. Z. Koocher, J. M. P. Martirez, and A. M. Rappe. Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface. J. Phys. Chem. Lett. (2014), submitted

3. C. Baeumer, D. Saldana-Greco, J. M. P. Martirez, A. M. Rappe, M. Shim, and L. W. Martin. Ferroelectrically Driven Spatial Carrier Density Modulation in Graphene. Nature Communications (2014), submitted

1.L. Jiang, I. Grinberg, F. Wang, S. M. Young, P. K. Davies, and A. M. Rappe. Semiconducting ferroelectric perovskites with intermediate bands via B-site Bi5+ doping. Phys. Rev. B 90, 075103 (2014).

2.L. Jiang, D. Saldana-Greco, J. T. Schick, and A. M. Rappe. Enhanced charge ordering transition in doped CaFeO3 through steric templating. Phys. Rev. B 89, 235106 (2014).

3.F. Wang, I. Grinberg, and A. M. Rappe. Semiconducting ferroelectric photovoltaics through Zn2+ doping into KNbO3 into KNbO3 and polarization rotation. Phys. Rev. B 89, 235105 (2014).

4.F. Wang, I. Grinberg, and A. M. Rappe. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics. Appl. Phys. Lett. 104, 152903 (2014).

5.J. T. Schick, L. Jiang, D. Saldana-Greco, and A. M. Rappe. Coupling between octahedral rotations and local polar displacements in WO3/ReO3 superlattices. Phys. Rev. B 89, 195304 (2014).

6.I. Grinberg, D. V. West, M. Torres, G. Gou, D. M. Stein, L. Wu, G. Chen, E. M. Gallo, A. R. Akbashev, P. K. Davies, J. E. Spanier, and A. M. Rappe. Perovskite oxides for visible-light-absorbing ferroelectric and photovoltaic materials. Nature 503, 509 (2013).

7.S. M. Young, F. Zheng, and A. M. Rappe. Prediction of a linear spin bulk photovoltaic effect in antiferromagnets. Phys. Rev. Lett. 110, 057201 (2013).

Rasch, Philip

See details in the attached PDF above (NERSC_proposal_2015_v2.pdf).

Rashkeev, Sergey

1. Michael V. Glazoff, Sergey N. Rashkeev, and J. Stephen Herring. Reduction of Chromium Vaporization from Interconnects with Nickel Coatings in Solid Oxide Devices. International Journal of Hydrogen Energy 39, 15031-15038 (2014).

2. Sergey N. Rashkeev, Michael V. Glazoff, and Akira Tokuhira. Ultra-high temperature steam corrosion of complex silicates for nuclear applications: A computational study. Journal of Nuclear Materials 444, issues 1-3, 56-64 (2014).

3. Michael V. Glazoff, Akira Tokuhira, Sergey N. Rashkeev, and Piyush Sabharwall. Oxidation and Hydrogen Uptake in Zirconium, Zircaloy-2 and Zircaloy-4: Computational Thermodynamics and Ab Initio Calculations. Journal of Nuclear Materials 444, issues 1-3, 65-75 (2014).

4. Sergey N. Rashkeev and Michael V. Glazoff. Fischer-Tropsch Synthesis over Supported Pt-Mo Catalyst: Toward Bimetallic Catalyst Optimization. The Journal of Physical Chemistry C 117, N 9, 4450-4458 (2013).

5. 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.

6. E. D. Aluker, A. G. Krechetov, A. Y. Mitrofanov, A. S. Zverev, and M. M. Kuklja, Topography of Photochemical Initiation in Molecular Materials, Molecules 2013, 18, 14148-14160.

7. R.Tsyshevsky, O. Sharia, M. Kuklja, Thermal Decomposition Mechanisms of Nitroesters: Ab Initio Modeling of Pentaerythritol Tetranitrate, J. Phys. Chem. C 2013, 117, 18144−18153.

8. O. Sharia, R. Tsyshevsky, M.M.Kuklja, Surface-accelerated decomposition chemistry of beta-HMX, J. Phys. Chem. Lett., 2013, 4, 730734.

9. Yu. A. Mastrikov, R. Merkle, E. A. Kotomin, M. M. Kuklja, J. Maier, Formation and migration of oxygen vacancies in La(1-x)SrxCo(1-y)FeyO(3-delta) perovskites: insight from ab initio calculations and comparison with Ba(1-x)SrxCo(1-y)FeyO(3-delta), Phys Chem Chem Phys, 2013, 15, 911918.

10. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, First principles calculations of (Ba,Sr)(Co,Fe)O3- structural stability, Solid State Ionics, 2013, 230, 2126 .

11. O. Sharia, M.M.Kuklja, Rapid materials degradation induced by surfaces and voids: ab initio modeling of beta-octotetramethylene tetranitramine, J. Am. Chem. Soc. 2012, 134, 11815-11820.

12. L.G. Salamanca-Riba, R.A. Isaacs, J. Wan, K. Gaskell, Y. Jiang, M. Wuttig, A.N. Mansour, S.N. Rashkeev, M. Kukla, M. LeMieux, P.Y. Zavalij, J. Santiago, L. Hu, Three Dimensional Epitaxy of Carbon Nanostructures in Silver, submitted to Advanced Functional Materials

13. William Joost, Sreeramamurthy Ankem, Maija M. Kuklja, A Modified Embedded Atom Method Potential for the Titanium-Oxygen System, submitted to Mod. and Simul. Mat. Science and Engineering.

14. R. Tsyshevsky, S. Rashkeev, M. Kuklja, Electronic States and Optical Transitions at OrganicInorganic Interfaces: Pentaerythritol Tetranitrate on MgO Surface, submitted to Journal of Physical Chemistry C.

Rattner, Alexander

Rattner, A.S., Garimella, S. 2014. Simple mechanistically consistent formulation for volume-of-fluid based computations of condensing flows. Journal of Heat Transfer 136 (7).

Rauchwerger, Lawrence

M. Zandifar, N. Thomas, N. M. Amato, L. Rauchwerger. ``The STAPL Skeleton Framework'', in Proc. Workshop on Languages and Compilers for Parallel Computing (LCPC)}, Sep. 2014.

Harshvardhan, Adam Fidel, Nancy Amato, Lawrence Rauchwerger, ``KLA: A New Algorithmic Paradigm for Parallel Graph Computations'', in Proc. of the Int. Conf. on Parallel Architectures and Compilation Techniques (PACT)}, Aug. 2014, Best Paper Award}

Adam Fidel, Sam Ade Jacobs, Shishir Sharma, Nancy Amato, Lawrence Rauchwerger, ``Using Load Balancing to Scalably Parallelize Sampling-Based Motion Planning Algorithms'', 28th IEEE International Parallel & Distributed Processing Symposium, Phoenix, AZ, May 2014.

W. Daryl Hawkins, Timmie Smith, Michael P. Adams, Lawrence Rauchwerger, Nancy M. Amato, Marvin L. Adams, Teresa S. Bailey, and Robert D. Falgout, ``Provably Optimal Parallel Transport Sweeps on Regular Grids,'' Proc. International Conference on Mathematics, Computational Methods & Reactor Physics, Idaho, May 2013.

Reed, Evan

Mannebach, Ehren; Duerloo, Karel-Alexander; Pellouchoud, Lenson; Sher, Meng-Ju; Nah, Sanghee; Kuo, Yi-Hong; Yu, Yifei; Marshall, Ann; Cao, Linyou; Reed, Evan; Lindenberg, Aaron, Ultrafast Electronic and Structural Response of Monolayer MoS2 under Intense Photoexcitation Conditions, ACS Nano, in press (2014).

Duerloo, K.-A. N., Li, Y., Reed, E. J., Structural Phase Transitions in Two-Dimensional Mo- and W- Dichalcogenide Monolayers. Nature Communications, doi:10.1038/ncomms5214 (2014).

Pellouchoud, L. A., Reed, E. J., Optical Characterization of Chemistry in Shocked Nitromethane with Time-Dependent Density Functional Theory. Journal of Physical Chemistry A, 117, 12288- 12298, doi:10.1021/jp406877g (2013).

Rehr, John

J.J. Kas, J.J. Rehr, L. Reining, "Cumulant expansion of the retarded one-electron Green function", Phys. Rev. B 90 (2014) 085112.

J.J. Rehr, F.D. Vila, "Dynamic structural disorder in supported nanoscale catalysts", J. Chem. Phys. 140 (2014) 134701.

T. Ahmed, J.T. Haraldsen, J.J. Rehr, M. Di Ventra, I. Schuller, A.V. Balatsky, "Correlation dynamics and enhanced signals for the identification of serial biomolecules and DNA bases", Nanotechnology 25 (2014) 125705.

E. Klevak, J.J. Kas, J.J. Rehr, "Charge transfer satellites in x-ray spectra of transition metal oxides", Phys. Rev. B 89 (2014) 085123.

L. He, F. Liu, G. Hautier, M.J.T Oliveira, M.A.L. Marques, F.D. Vila, J.J. Rehr, G.-M. Rignanese, A. Zhou, "Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations", Phys. Rev. B 89 (2014) 064305.

M.W. Small, J.J. Kas, K.O. Kvashnina, J.J. Rehr, R.G. Nuzzo, M. Tromp, A.I. Frenkel, "Effects of Adsorbate Coverage and Bond-Length Disorder on the d- Band Center of Carbon-Supported Pt Catalysts", Chem. Phys. Chem. 15 (2014) 1569.

A.I. Frenkel, M.W. Cason, A. Elsen, U. Jung, M.W. Small, R.G. Nuzzo, F.D. Vila, J.J. Rehr, E.A. Stach, J.C. Yang, "Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts", J. Vac. Sci. Technol., A 32 (2014) 020801.

M. Guzzo, J.J. Kas, L. Sponza, C. Giorgetti, F. Sottile, D. Pierucci, M.G. Silly, F. Sirotti, J.J. Rehr, L. Reining, "Multiple satellites in materials with

complex plasmon spectra: From graphite to graphene", Phys. Rev. B 89 (2014)

G.F. Bertsch and A.J. Lee, "Time-dependent mean-field theory for x-ray near-edge", Phys. Rev. B 89 (2014) 075135.

R.S. Markiewicz, J.J. Rehr, A. Bansil, "Lattice Model of Resonant Inelastic X-Ray Scattering in Metals: Relation of a Strong Core Hole to the X-Ray Edge Singularity", Phys. Rev. Lett. 112 (2014) 237401.

Reichler, Thomas

Staten, P. W., T. Reichler, and J. Lu (2014): The transient circulation response to radiative forcings and surface warming, J. Climate

Staten, P. W., and T. Reichler (2014): On the ratio between shifts in the eddy-driven jet and the Hadley cell edge, Clim. Dyn., 42 (5-6), 1229-1242, DOI: 10.1007/s00382-013-1905-7

Charlton-Perez, A., M. Baldwin, T. Birner, R. Black, A. Butler, N. Calvo, N. Davis, E. Gerber, N. Gillett, S. Hardiman, J. Kim, K. Krueger, Y. Lee, E. Manzini, B. McDaniel, L. Polvani, T. Reichler, T. Shaw, M. Sigmond, S. Son, M. Tohey, L. Wilcox, S. Yoden, B. Christiansen, F. Lott, D. Shindell, S. Yukimoto, S. Watanabe, (2013): On the lack of stratospheric dynamical variability in low-top versions of the CMIP5 models, J. Geophys. Res., 118 (6), 2494-2505, DOI: 10.1002/jgrd.50125

Ren, Chuang

1. J. May, J. Tonge, I. Ellis, W. B. Mori, F. Fiuza, R. A. Fonseca, L. O. Silva, and C. Ren, "Enhanced stopping of macro-particles in particle-in-cell simulations," Phys. Plasmas 21, 052703 (2014)

2. R. Yan, J. Li, and C. Ren, Intermittent laser-plasma interactions and hot electron generation in shock ignition, Phys. Plasmas 21, 062705 (2014); http://dx.doi.org/10.1063/1.4882682

Rivera Jacquez, Hector

Molecular Packing in Organic Solar Cell Materials: Insights from the Emission Line Shapes of P3HT/PCBM Polymer Blend Nanoparticles Crotty, Angela M.; Gizzi, Alicia N.; Rivera-Jacquez, Hector J.; Masunov, Artem E.; Hu, Zhongjian; Geldmeier, Jeff A.; Gesquiere, Andre J. Journal of Physical Chemistry C (2014), 118(34), 19975-19984.

Polymeric Luminescent Zn(II) and Cd(II) Dicarboxylates Decorated by Oxime Ligands: Tuning the Dimensionality and Adsorption Capacity Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artem E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Zelentsov, Vyacheslav I.; Datsko, Tatiana Ya.; Fonari, Marina S. Crystal Growth & Design (2014), 14(8), 3935-3948

Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artem E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S. From Journal of Physical Chemistry C (2014), 118(17), 9217-9227

Rodero, Ivan

Javier Diaz Montes, Yu Xie, Ivan Rodero, Jaroslaw Zola, Baskar Ganapathysubramanian, Manish Parashar: Federated Computing for the Masses-Aggregating Resources to Tackle Large-Scale Engineering Problems. Computing in Science and Engineering 16(4): 62-72 (2014)

Javier Diaz Montes, Yu Xie, Ivan Rodero, Jaroslaw Zola, Baskar Ganapathysubramanian, Manish Parashar: Exploring the Use of Elastic Resource Federations for Enabling Large-Scale Scientific Workflows. 6th Workshop on Many- Task Computing on Clouds, Grids, and Supercomputers (MTAGS13) in conjunction with International Conference on High Performance Computing Networking, Storage and Analysis (SC13), Denver, Colorado, November 2013. Best Paper Nominee.

Rogers, Barrett

``3D Turbulence simulations of the Large Plasma Device'', D. Fisher and B. Rogers,submitted to Physics of Plasmas (2014)

``Gyrokinetic simulations of collisionless reconnection in inhomogeneous plasmas'', S. Kobayashi, B. Rogers, R. Numata, Phys. of Plasmas Lett. 21, 040704 (2014)

``Plasma turbulence in the scrape-off layer of tokamak devices'', Paolo Ricci and B. N. Rogers, Phys. Plasmas Lett. 20, 010702 (2013); http://dx.doi.org/10.1063/1.4789551

`` The quench rule, Dimits shift, and eigenmode localization by small-scale zonal flows'' S. Kobayshi and B. N. Rogers, Phys. Plasmas 19, 012315; http://dx.doi.org/10.1063/1.3677355

1.Riley R, Salamov AA, Brown DW, Nagy LG, Floudas D, Held BW, Levasseur A, Lombard V, Morin E, Otillar R, Lindquist EA, Sun H, LaButti KM, Schmutz J, Jabbour D, Luo H, Baker SE, Pisabarro AG, Walton JD, Blanchette RA, Henrissat B, Martin F, Cullen D, Hibbett DS, Grigoriev IV. (2014) Extensive sampling of basidiomycete genomes demonstrates inadequacy of the white-rot/brown-rot paradigm for wood decay fungi. Proc Natl Acad Sci U S A., 111(27):9923-9928.

2.Kis-Papo T, Weig AR, Riley R, Peroh D, Salamov A, Sun H, Lipzen A, Wasser SP, Rambold G, Grigoriev IV, Nevo E. (2014) Genomic adaptations of the halophilic Dead Sea filamentous fungus Eurotium rubrum. Nature Commun. 5:3745.

3.Grigoriev IV, Nikitin R, Haridas S, Kuo A, Ohm R, Otillar R, Riley R, Salamov A, Zhao X, Korzeniewski F, Smirnova T, Nordberg H, Dubchak I, Shabalov I. (2014) MycoCosm portal: gearing up for 1000 fungal genomes. Nucleic Acids Res. 42(1):D699-704.

4.Tisserant E, Malbreil M, Kuo A, Kohler A, Symeonidi A, Balestrini R, Charron P, Duensing N, Frei Dit Frey N, Gianinazzi-Pearson V, Gilbert LB, Handa Y, Herr JR, Hijri M, Koul R, Kawaguchi M, Krajinski F, Lammers PJ, Masclaux FG, Murat C, Morin E, Ndikumana S, Pagni M, Petitpierre D, Requena N, Rosikiewicz P, Riley R, Saito K, San Clemente H, Shapiro H, van Tuinen D, Bécard G, Bonfante P, Paszkowski U, Shachar-Hill YY, Tuskan GA, Young PW, Sanders IR, Henrissat B, Rensing SA, Grigoriev IV, Corradi N, Roux C, Martin F. (2013) Genome of an arbuscular mycorrhizal fungus provides insight into the oldest plant symbiosis. Proc Natl Acad Sci U S A. 110(50):20117-20122.

Rollett, Tony

J. Wang, P. Apte, J. R. Morris and X. C. Zeng, Freezing Point and Solid-Liquid Interfacial Free Energy of Stockmayer Dipolar Fluids: A Molecular Dynamics Simulation Study, J. Chem. Phys. 139, 114705 (2013).

Y. Ihm, C. I. Contescu, N. C. Gallego, V. R. Cooper and J. R. Morris, Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons, J. Chem. Theory Comp. 10, 1 (2014).

Rollett, Tony

S.F. Li and R.M. Suter, Adaptive reconstruction method for three-dimensional orientation imaging, Journal of Applied Crystallography, 46, 512- 524 (2013).

S.F. Li, J. Lind, C.M. Hefferan, R. Pokharel, U. Lienert, A.D. Rollett, and R.M. Suter, Three-dimensional plastic response in polycrystalline copper via near-field high-energy X-ray diffraction microscopy, Journal of Applied Crystallography, 45, 1098-1108 (2012).

J. Lind, S.F. Li, R. Pokharel, U. Lienert, A.D. Rollett, R.M. Suter, Acta ma- terialia, Tensile twin nucleation events coupled to neighboring slip observed in three dimensions, 74, 213-220 (2014).

Pokharel, R. and Lind, J. and Kanjarala, A.K. and Lebensohn, R.A. and Li, S.F. and Kenesei, P. and Suter, R.M. and Rollett, A.D., Polycrystal Plasticity: Comparison Between Grain Scale Observations of Deformation and Simulations, Annual Reviews of Condensed Matter Physics, 5, 317-346 (2014).

Clayton A. Stein, Albert Cerrone, Tugce Ozturk, Sukbin Lee, Peter Kenesei, Harris Tucker, Reeju Pokharel, Christopher Hefferan, Jonathan Lind, Robert M. Suter, Anthony R. Ingraffea, Anthony D. Rollett, Fatigue crack initiation, slip localization and twin boundaries in a nickel-based superalloy, Current Opinion in Solid State and Materials Science, 18, 244-252 (2014).

Romanowicz, Barbara

French, S., V. Lekic and B. Romanowicz (2013) Waveform Tomography Reveals Channeled Flow at the Base of the Oceanic Asthenosphere, Science, 342, 227-230

French, S. and B. Romanowicz (2014) Whole-mantle radially anisotropic shear-velocity structure from spectral-element waveform tomography, Geophys. J. Int, accepted.

Romps, David

D.M. Romps, "Rayleigh damping in the free troposphere," Journal of the Atmospheric Sciences, vol. 71, no. 2, 553-565, 2014

K. Yeo and D.M. Romps, "Measurement of convective entrainment using Lagrangian particles," Journal of the Atmospheric Sciences, vol. 70, no. 1, 266-277, 2013

D.M. Romps, "On the equivalence of two schemes for convective momentum transport," Journal of the Atmospheric Sciences, vol. 69, no. 12, 3491-3500, 2012

D.M. Romps, "Numerical tests of the weak pressure gradient approximation," Journal of the Atmsopheric Sciences, vol. 69, no. 9, 2856-2856, 2012

D.M. Romps and Z. Kuang, A transilient matrix for moist convection, Journal of the Atmospheric Sciences, vol. 68, no. 9, 20092025, 2011

Rosenzweig, James

B. Hidding, G. Manahan, O. Karger, A. Knetsch, G. Wittig, D. Jaroszynski, M.R. Islam, B. Ersfeld, 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 (2014), in press.

Rubin, Edward

Clingenpeel S et al. Effects of sample treatments on genome recovery via single-cell genomics. ISME J. 2014 Jun 13. doi: 10.1038/ismej.2014.92. [Epub ahead of print]

Coleman-Derr D et al. Building the crops of tomorrow: advantages of symbiont-based approaches to improving abiotic stress tolerance. Front Microbiol. 2014 Jun 6;5:283. doi: 10.3389/fmicb.2014.00283. eCollection 2014.

Grigoriev IV et al. MycoCosm portal: gearing up for 1000 fungal genomes. Nucleic Acids Res. 2014 Jan;42(Database issue):D699-704. doi: 10.1093/nar/gkt1183. Epub 2013 Dec 1.

Haider B. Omega: an Overlap-graph de novo Assembler for Metagenomics. Bioinformatics. 2014 Jun 19. pii: btu395. [Epub ahead of print]

Hellsten U et al. Fine-scale variation in meiotic recombination in Mimulus inferred from population shotgun sequencing. Proc Natl Acad Sci U S A. 2013 Nov 26;110(48):19478-82. doi: 10.1073/pnas.1319032110. Epub 2013 Nov 13.

Ivanova NN et al. Stop codon reassignments in the wild. Science. 2014 May 23;344(6186):909-13. doi: 10.1126/science.1250691.

Kamke J et al. Single-cell genomics reveals complex carbohydrate degradation patterns in poribacterial symbionts of marine sponges. ISME J. 2013 Dec;7(12):2287-300. doi: 10.1038/ismej.2013.111.

Martin JA et al. A near complete snapshot of the Zea mays seedling transcriptome revealed from ultra- deep sequencing. Sci Rep. 2014 Mar 31;4:4519. doi:

Nordberg H et al. The genome portal of the Department of Energy Joint Genome Institute: 2014 updates. Nucleic Acids Res. 2014 Jan;42(Database issue):D26-31. doi: 10.1093/nar/gkt1069. Epub 2013 Nov 12.

Ohm RA et al. Genomics of wood-degrading fungi. Fungal Genet Biol. 2014 May 20. pii: S1087- 1845(14)00079-6. doi: 10.1016/j.fgb.2014.05.001. [Epub ahead of print]

Poliakov A et al. GenomeVISTA - an integrated software package for whole-genome alignment and visualization. Bioinformatics. 2014 May 23. pii: btu355. [Epub ahead of print]

Riley R et al. Extensive sampling of basidiomycete genomes demonstrates inadequacy of the white- rot/brown-rot paradigm for wood decay fungi. Proc Natl Acad Sci U S A. 2014 Jun 23. pii: 201400592. [Epub ahead of print]

Rinke C et al. Obtaining genomes from uncultivated environmental microorganisms using FACS-based single-cell genomics. Nat Protoc. 2014 May;9(5):1038-48. doi: 10.1038/nprot.2014.067. Epub 2014 Apr 10.

Schmutz J et al. A reference genome for common bean and genome-wide analysis of dual domestications. Nat Genet. 2014 Jul;46(7):707-13. doi: 10.1038/ng.3008. Epub 2014 Jun 8.

Ruebel, Oliver

- Peterka, T., Morozov, D., Phillips, C.: High-Performance Computation of Distributed-Memory Parallel 3D Voronoi and Delaunay Tessellation. Proceedings of SC14, New Orleans, LA, 2014.

- Ciprian Docan, Fan Zhang, Tong Jin, Hoang Bui, Qian Sun, Julian Cummings, Norbert Podhorszki Scott Klasky, Manish Parashar, ActiveSpaces: Exploring Dynamic Code Deployment for Extreme Scale Data Processing, Concurrency and Computation: Practice and Experience, 2014. (Accepted)

- Solomon Lasluisa, Fan Zhang, Tong Jin, Ivan Rodero, Hoang Bui, Manish Parashar, In-situ Feature-based Objects Tracking for Data-Intensive Scientific and Enterprise Analytics Workflows, Cluster 2014. (Accepted)

- Tong Jin, Fan Zhang, Qian Sun, Hoang Bui, Norbert Podhorszki, Scott Klasky, Hemanth Kolla, Jacqueline Chen, Robert Hager, Choong-Seock Chang, Manish Parashar, Leveraging Deep Memory Hierarchies for Data Staging in Coupled Data Intensive Simulation Workflows, Poster, IEEE Cluster 2014 (Accepted)

- Hoang Bui, Robert Dyja, Fan Zhang, Qian Sun, Tong Jin, Baskar Ganapathysubramanian, Manish Parashar, Accelerating AMR-based Finite Element Simulation Workflows Using DataSpaces, Data-Intensive Scalable Computing Systems Workshop, SC 2014 (Submitted)

- Marc Gamell, Ivan Rodero, Manish Parashar, Janine Bennett, Hemanth Kolla, Jacqueline Chen, Peer-Timo Bremer, Aaditya G. Landge, Attila Gyulassy, Patrick McCormick, Scott Pakin, Valerio Pascucci, Scott Klasky: Exploring power behaviors and trade-offs of in-situ data analytics. SC 2013

- S. Kumar, J. Edwards, P.-T. Bremer, A. Knoll, C. Christensen, V. Vishwanath, P. Carns, J. Schmidt, V. Pascucci. Efficient I/O and storage of Adaptive resolution datasets, In Proceedings of SC14: International Conference for High Performance Computing, Networking, Storage and Analysis, 2014 (accepted).

- S. Kumar, C. Christensen, P.-T. Bremer, E. Brugger, V. Pascucci, J. Schmidt, M. Berzins, H. Kolla, J. Chen, V. Vishwanath, P. Carns, R. Grout. Fast Multi-Resolution Reads of Massive Simulation Datasets, In Proceedings of the International Supercomputing Conference ISC'14, Leipzig, Germany, June, 2014.

- S. Kumar, A. Saha, V. Vishwanath, P. Carns, J.A. Schmidt, G. Scorzelli, H. Kolla, R. Grout, R. Latham, R. Ross, M.E. Papka, J. Chen, V. Pascucci. Characterization and modeling of PIDX parallel I/O for performance optimization, In Proceedings of SC13: International Conference for High Performance Computing, Networking, Storage and Analysis, pp. 67. 2013.

- Chongke Bi, Kenji Ono, Kwan-Liu Ma, Haiyuan Wu, Toshiyuki Imamura: A Study of Parallel Data Compression Using Proper Orthogonal Decomposition on the K Computer. EGPGV 2014: 1-8

- Robert Miller, Kenneth Moreland, Kwan-Liu Ma: Finely-Threaded History-Based Topology Computation. EGPGV 2014: 41-48

- Carmen Sigovan, Chris Muelder, Kwan-Liu Ma: Visualizing Large-scale Parallel Communication Traces Using a Particle Animation Technique. Comput. Graph. Forum 32(3): 141-150 (2013)

- Nick Leaf, Venkatram Vishwanath, Joseph A. Insley, Mark Hereld, Michael E. Papka, Kwan-Liu Ma: Efficient parallel volume rendering of large-scale adaptive mesh refinement data. LDAV 2013: 35-42

- Chongke Bi, Kenji Ono, Kwan-Liu Ma, Haiyuan Wu, Toshiyuki Imamura: Proper orthogonal decomposition based parallel compression for visualizing big data on the K computer. LDAV 2013: 121-122

- Yucong Ye, Robert Miller, Kwan-Liu Ma: In Situ Pathtube Visualization with Explorable Images. EGPGV 2013: 9-16

- Yang Wang, Hongfeng Yu, Kwan-Liu Ma: Scalable Parallel Feature Extraction and Tracking for Large Time-varying 3D Volume Data.EGPGV 2013: 17-24

Ruzsinszky, Adrienn

1. Xiao, B., Sun, J., Ruzsinszky, A., and Perdew, J.P., Testing the Jacobs Ladder of Density Functionals for Electronic Structure and Magnetism of Rutile VO2 published online in Phys. Rev. B, 2014, 90, 085134

2. Xiao, B., Sun, J., Ruzsinszky, A., J. Feng, and Perdew, J.P., Testing New Meta-GGA Density Functionals for Structural Phase Transitions of Solids Under Pressure: Si, SiO2 and Zr Physical Review B, 2013, 88, 184103.

3. Xiao, B., Sun, J., Ruzsinszky, A., J. Feng, and Perdew, J.P., Structural Phase Transitions in Si Crystals via the Random Phase Approximation, Physical Review B 2012, 86, 094109.

Ryne, Robert

J. Qiang and C. E. Mitchell, "A unified differential evolution algorithm for global optimization," submitted to the journal Swarm and Evolutionary Computation (2014).

J. Qiang et al., "Start-to-end simulation of x-ray radiation of a next generation light source using the real number of electrons," Phys. Rev. ST Accel. Beams, vol. 17, 030701 (2014).

D. Stratakis et al., "Conceptual design and modeling of particle-matter interaction cooling systems for muon based applications," Phys. Rev. ST Accel. Beams 17, 071001 (2014).

Singer, J.W., Yazaydin, A.O., Bowers, G.M., and Kirkpatrick, R.J., 2012, Structure and transformation of amorphous calcium carbonate a solid-state 43Ca and computational molecular dynamics investigation, Chemistry of Materials, 24, 1828-1836.

Morrow, C.P, Yazaydin, A.O., Krishnan, M., Bowers, G. M., Kalinichev, A.G., and Kirkpatrick, R.J., 2013, Structure, energetics, and dynamics of smectite clay interlayer hydration: molecular dynamics and metadynamics investigation of Na-hectorite, J. Phys. Chem. C, 117, 5172-5187.

Saharay, Moumita

Saharay, M., Yazaydin, A.O., and Kirkpatrick, R.J., 2013, Dehydration-induced amorphous phases of calcium carbonate, J. Phys. Chem. B, 117, 3328-3336.

Krishnan, M., Saharay, M., and Kirkpatrick, R.J., 2013, Structure and dynamics of nano-confined CO2 and poly(ethylene glycol) in montmorillonite composites, J. Phys. Chem. C., 117, 20592 20609.

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., submitted, Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations, Phys. Chem. Chem. Phys.

Kirkpatrick, R.J. Kalinichev, A.G., Bowers, G. M., Yazaydin, A.O., Krishnan, M., Saharay M., and Morrow, C.P, submitted, NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries, American Mineralogist (invited for 100th anniversary volume).

 

Sai, Na

1. N.S. Bobbitt, N. Sai, N. Marom, M. Kim, J.R. Chelikowsky, "Real space pseudopotential calculations for size trends in Ga- and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures," J. Chem. Phys. 141, 094309 (2014)

2. N. Sai, K. Leung, Judit Zador, and G. Henkelman, "First Principles study of the photo-oxidation Degradation Mechanisms in P3HT for Organic Solar Cells," Phys. Chem. Chem. Phys., 16, 8092 (2014)

3. K. Leung, S.B. Rempe, M. E. Foster, Y. Ma, J. Martinez, N. Sai, and Perla B. Balbuena, "Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries," J. Electrochem. Soc. 161, A213 (2014)

Sakidja, Ridwan

1. C. C. Dharmawardhana, R. Sakidja, S. Aryal1 and W. Y. Ching, "In search of zero thermal expansion anisotropy in Mo5Si3 by strategic alloying", status: accepted for publication in Journal of Alloys and Compounds with a revision (2014)

2.N. Li, R. Sakidja, W-Y Ching, "Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface", Applied Surface Science, 315, pp. 45?54 (2014).

3.N. Li, R. Sakidja, S. Aryal, W-Y Ching, "Densification of a continuous random network model of amorphous SiO2 glass", Physical Chemistry Chemical Physics, 16[4], pp.1500-1514, DOI: 10.1039/C3CP53192A (2014).

Salahuddin, Sayeef

[1]Winkler, C. R.; Jablonski, M. L.; Ashraf, K.; Damodaran, A. R.; Jambunathan, K.; Hart, J. L.; Wen, J. G.; Miller, D. J.; Martin, L. W.; Salahuddin, S. and Taheri, M. L. "Real-Time Observation of Local Strain Effects on Nonvolatile Ferroelectric Memory Storage Mechanisms," Nano Letters, 14 (6): 3617-3622, 2014.

[2] Bhowmik, D.; Nowakowski, M. E.; You, L.; Lee, O.; Keating, D.; Wong, M.; Bokor, J. and Salahuddin, S. "Deterministic Domain Wall Motion Orthogonal To Current Flow Due To Spin Orbit Torque," arXiv preprint arXiv:1407.6137, 2014.

[3] Bhowmik, D.; Nowakowski, M.; You, L.; Keating, D.; Wong, M.; Bokor, J. and Salahuddin, S. "Driving a uniform magnetization to a metastable, mixed state by Spin Hall Effect Spin Torque," Bulletin of the American Physical Society, 2014.

[4] J. T. Heron1, M. Trassin, Y. Gao, J. Bosse, Q. He, J. Liu, C. Wang, S. Salahuddin, D. C. Ralph, D. G. Schlom, J. Iniguez, B. D. Huey and R. Ramesh, Deterministic Electrical Switching of Magnetism at Room Temperature, (accepted in Nature)

Sankaranarayanan, Subramanian

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha V. Sumant "Extraordinary Macroscale Wear Resistance of One Atom Thick Graphene Layer" Advanced Functional Materials DOI: 10.1002/adfm.201401755

Ganesh Kamath, and Subramanian K. R. S. Sankaranarayanan. In Silico Based Rank-Order Determination and Experiments on Nonaqueous Electrolytes for Sodium Ion Battery Applications. Journal of Physical Chemistry C. 2014, 118 (25), pp 13406�13416.

Diana Berman, Sanket A. Deshmukh, Subramanian K.R.S. Sankaranarayanan, Ali Erdemir, and Anirudha V. Sumant "Origin of macroscale superlubricity enabled by graphene nanoscroll formation" Science (Under review)

Ganesh Kamath and Subramanian K.R.S. Sankaranarayanan "Atomistic mechanism of formation of hollow iron oxide nanoparticles" Manuscript submitted to Nanoletters

Ganesh Kamath and Subramanian K.R.S. Sankaranarayanan. "Atomistic simulations of electric field sintering of nanoscale oxides" Manuscript Submitted to Applied Physics Letters

Subramanian Sankaranarayanan, Badri Narayanan, Ganesh Kamath and Shriram Ramanathan. Role of chloride ions in inducing pitting corrosion and oxide breakdown in FeOx. Electrochem Acta journal special issue (Invited) (2014)

Aspuru-Guzik, Alan

Car, Roberto

[1] R. A. DiStasio Jr., B. Santra, Z. Li, X. Wu, and R. Car, "The Individual and Collective Effects of Exact Exchange and Dispersion Interactions on the Ab Initio Structure of Liquid Water". J. Chem. Phys. 141, 084502 (2014).

Savage, Martin

Baryon masses at nonzero isospin/kaon density William Detmold, Amy N. Nicholson Phys.Rev. D88 (2013) 074501

Nuclear \sigma-terms and Scalar-Isoscalar WIMP-Nucleus Interactions from Lattice QCD S.R. Beane, S.D. Cohen, W. Detmold, H. -W. Lin, M.J. Savage Phys.Rev. D89 (2014) 074505

Baryon properties in meson mediums from lattice QCD Amy N. Nicholson, William Detmold PoS(LATTICE 2013)250

B. Wolk, J.Y. Chen, J.E. Dec, "Computational study of the pressure dependence of sequential auto-ignition for partial fuel stratication with gasoline," Proceedings of the Combustion Institute 35 (2014) in-press.

Saye, Robert

R. I. Saye, High-order methods for computing distances to implicitly defined surfaces, Communications in Applied Mathematics and Computational Science, 9(1), 107141 (2014), doi:10.2140/camcos.2014.9.107

Saykally, Richard

Lam, R. K., Shih, O., Smith, J. W., Sheardy, A. T., Rizzuto, A. M., Prendergast, D., Saykally, R. J. "Electrokinetic detection for X-ray spectra of weakly interacting liquids: n-decane and n-nonane" J. Chem. Phys. 2014, 140, 234202

Smith, J. W., Lam, R. K., Sheardy, A. T., Shih, O., Rizzuto, A. M., Borodin, O., Harris, S. J., Prendergast, D., Saykally, R. J. "X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte" Phys. Chem. Chem. Phys. 2014 DOI: 10.1039/C4CP03240C

Lam, R. K., England, A. H., Sheardy, A. T., Shih, O., Smith, J. W., Rizzuto, A. M., Prendergast, D., Saykally, R. J. "The Hydration Structure of Aqueous Carbonic Acid from X-ray Absorption Spectroscopy" Chem. Phys. Lett., Accepted

Schaefer, Henry

A. Y. Sokolov, D. B. Magers, J. I. Wu, W. D. Allen, P. v. R. Schleyer, H. F. Schaefer, "Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges", J. Chem. Theory Comput., 8, 4436 (2013).

D. S. Hollman, H. F. Schaefer, E. F. Valeev, "Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting", J. Chem. Phys., 140, 064109 (2014).

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, E. F. Valeev, "Semi-exact concentric atomic density fitting: Reduced cost and increased accuracy compared to standard density fitting; Part 2", J. Chem. Phys., accepted.

Scheibe, Timothy

Yang, X., T. D. Scheibe, M. C. Richmond, W. A. Perkins, S. J. Vogt, S. L. Codd, J. D. Seymour, and M. I. McKinley, Direct numerical simulation of pore-scale flow in a bead pack: Comparison with magnetic resonance imaging observations, Advances in Water Resources, 54:228-241, doi:10.1016/j.advwatres.2013.01.009, 2013.

Scheibe, T. D., Z. Hou, B. J. Palmer and A. M. Tartakovsky, Pore-scale simulation of intragranular diffusion: Effects of incomplete mixing on macroscopic manifestations, Water Resources Research 49(7): 4277-4294,doi:10.1002/wrcr.20333, 2013.

Richmond, M. C., W. A. Perkins, T. D. Scheibe, A. Lambert, and B. D. Wood, Flow and axial dispersion in a wavy-walled tube: Effects of inertial and unsteady flows, (Invited) Advances in Water Resources 62; 215-226, doi:10.1016/j.advwatres.2013.06.014, 2013.

Schenke, Bjoern

[1] Multiplicity distributions in p+p, p+A and A+A collisions from Yang-Mills dynamics Bjoern Schenke (Brookhaven), Prithwish Tribedy (Calcutta, VECC), Raju Venugopalan (Brookhaven). Nov 14, 2013. 15 pp. Published in Phys.Rev. C89 (2014) 024901 DOI: 10.1103/PhysRevC.89.024901 e-Print: arXiv:1311.3636 [hep-ph]

[2] Gluon field fluctuations in nuclear collisions: Multiplicity and eccentricity distributions Bjoern Schenke (Brookhaven), Prithwish Tribedy (Calcutta, VECC), Raju Venugopalan (Brookhaven). Dec 19, 2013. 7 pp. Published in Nucl.Phys. A926 (2014) 102-108 DOI: 10.1016/j.nuclphysa.2014.03.001 Conference: C13-09-08.2 Proceedings e-Print: arXiv:1312.5588 [hep-ph]

[3] Initial-state geometry and fluctuations in Au+Au, Cu+Au, and U+U collisions at energies available at the BNL Relativistic Heavy Ion Collider B. Schenke, P. Tribedy, R. Venugopalan Phys. Rev. C89, 064908 e-Print: arXiv:1403.2232 [nucl-th]

[4] Eccentric protons? Sensitivity of flow to system size and shape in p+p, p+Pb and Pb+Pb collisions Bjoern Schenke, Raju Venugopalan (Brookhaven) Phys. Rev. Lett. 113, 102301 (2014) e-Print: arXiv:1405.3605 [nucl-th]

[5] Collective effects in light-heavy ion collisions Bjoern Schenke, Raju Venugopalan. Jul 28, 2014. 4 pp. Conference: C14-05-19.4 accepted for publication in Nucl. Phys. A

e-Print: arXiv:1407.7557 [nucl-th]

[6] Probing the non-equilibrium dynamics of hot and dense QCD with dileptons Gojko Vujanovic, Jean-Francois Paquet, Gabriel S. Denicol, Matthew Luzum, Bjoern Schenke, Sangyong Jeon, Charles Gale. Aug 5, 2014. 4 pp. Conference: C14-05-19.4 accepted for publication in Nucl. Phys. A e-Print: arXiv:1408.1098 [nucl-th]

[7] Turbulent thermalization process in high-energy heavy-ion collisions Juergen Berges, Bjoern Schenke, Soeren Schlichting, Raju Venugopalan accepted for publication in Nucl. Phys. A DOI: 10.1016/j.nuclphysa.2014.08.103

Schiavilla, Rocco

1. A.Lovato, S.Gandolfi, J.Carlson, S.C.Pieper, and R.Schiavilla "Neutral Weak Current Two-Body Contributions in Inclusive Scattering from 12C" Phys. Rev. Lett. 112, 182502 (2014)

2. R.B.Wiringa, R.Schiavilla, S.C.Pieper, and J.Carlson "Nucleon and Nucleon-Pair Momentum Distributions in A .leq. 12 Nuclei" Editors' Suggestion, Phys. Rev. C 89, 024305 (2014)

3. W.P.Ford, R.Schiavilla, and J.W.Van Orden "The 3He(e,e'p)2H and 4He(e,e'p)3H Reactions at High Momentum Transfer" Phys. Rev. C 89, 034004 (2014)

4. M.Viviani, A.Baroni, L.Girlanda, A.Kievsky, L.E.Marcucci, and R.Schiavilla "ChiEFT analysis of hadronic parity violation in few-nucleon systems" Editors' Suggestion, Phys. Rev. C 89, 064004 (2014)

5. S.Pastore, R.B.Wiringa, S.C.Pieper, and R.Schiavilla "Quantum Monte Carlo calculations of electromagnetic transitions in 8Be with meson-exchange currents derived from chiEFT" Phys. Rev. C 90, 024321 (2014)

Schrier, Joshua

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. (accepted 2014)

S. Mandrá, J. Schrier, M. Ceotto, "Helium Isotope Enrichment by Resonant Tunneling Through Nanoporous Graphene Bilayers", J. Phys. Chem. C. 118, 6457-6465 (2014)

J. H. Koffer*, J. H. Olshansky*, M. D. Smith*, K. J. Hernandez, M. Zeller, G. M. Ferrence, J. Schrier, A. J. Norquist, "Formation principles for templated vanadium selenite oxalates" Cryst. Growth Des. 13, 4504- 4511 (2013)

Scuseria, Gustavo

R. Rodriguez-Guzman, C.A. Jimenez-Hoyos, G.E. Scuseria. Variational description of the ground state of the repulsive two-dimensional Hubbard model in terms of nonorthogonal symmetry-projected Slater determinants. Submitted to Phys. Rev. B. arXiv: 1408.2567.

R. Rodriguez-Guzman, C.A. Jimenez-Hoyos, G.E. Scuseria. Multi-reference symmetry-projected variational approximation for the ground state of the doped one-dimensional Hubbard model. Phys. Rev. B 85, 195109 (2014).

Selloni, Annabella

[1] Ye-Fei Li*, Annabella Selloni*, ACS Catal., 2014, 4 (4), pp 1148¨C1153.

[2] Ye-Fei Li, Ulrich Aschauer, Jia Chen, Annabella Selloni*, Acc. Chem. Res., DOI: 10.1021/ar400312t.

[3] Martin Setvin, Benjamin Daniel, Ulrich Aschauer, Weiyi Hou, Ye-Fei Li, Michael Schmid, Annabella Selloni, Ulrike Diebold, Phys. Chem. Chem. Phys., DOI: 10.1039/c4cp03212h

Very high energy observations of the Galactic center region by VERITAS in 2010- 2012,A. Archer et al. ApJ 790 (2014) 149

Deep Broadband Observations of the Distant Gamma-ray Blazar PKS 1424+240, S. Archambault et al. ApJ 785 (2014) L16

Spatially Resolving the Very High Energy Emission From MGRO J2019+37 with VERITAS, E. Aliu et al., ApJ 788 (2014) 78

Investigating the TeV Morphology of MGRO J1908+06 with VERITAS, E. Aliu et al., ApJ 787 (2014) 166

Search for enhanced VHE gamma-ray emission from the March 2013 Crab Nebula flare, E. Aliu et al. ApJL 781 (2014) L11

Observations of the unidentified gamma-ray source TeV J2032+4130 by VERITAS, E. Aliu et al. ApJ 783 (2014) 16

Long-term TeV and X-ray observations of the Gamma-ray Binary HESS J0632+057,E. Aliu et al., ApJ 780 (2013) 168

MWL Observations of LS I +61 303 with VERITAS Fermi-LAT and Swift-XRT During a TeV Outburst, E. Aliu et al., ApJ 779 (2013) 88

VERITAS Observations of the Microquasar Cygnus X-3, S. Archambault et al., ApJ 779 (2013) 150

VHE Gamma-ray Emission from 1ES 0229+200, E. Aliu et al, ApJ 782 (2014) 13

Discovery of a New TeV Gamma-ray Source: VER J0521+211, S. Archambault et al., ApJ 776 (2013) 69

Long term observations of B2 1215+30 with VERITAS, E. Aliu et al., ApJ 779 (2013) 92

Test of Models of the Cosmic IR Background with MWL Observations of the Blazar 1ES 1218+30.4 in 2009, S. Archambault et al., ApJ 788 (2014) 158

Observation of Markarian 421 in TeV Gamma Rays over a 14 year time span, V. A. Acciari et al., Astropart. Phys. 54 (2014) 1-10

Sengupta, Pinaki

1. K. Wierschem and P. Sengupta, "Strange correlations in spin-1 Heisenberg antiferromagnets", Phys. Rev. B (in press) (2014).

2. 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).

3. K. Wierschem and P. Sengupta, "Quenching the Haldane Gap in Spin-1 Heisenberg Antiferromagnets", Phys. Rev. Lett. 112, 247203 (2014).

4. K. Wierschem and P. Sengupta, "Columnar antiferromagnetic order and spin supersolid phase on the extended Shastry-Sutherland lattice", Phys. Rev. Lett. 110, 207207 (2013).

5. Z. Zhang, K. Wierschem, I. Yap, Y. Kato, C. D. Batista and P. Sengupta, "Phase Diagram and Magnetic Excitations of Anisotropic Spin-One Magnets", Phys. Rev. B 87, 174405 (2013).

6. A. Zujev R. T. Scalettar, G. G. Batrouni, and P. Sengupta, "Pairing Correlations in the two-layer attractive Hubbard Model, sumitted to New. J. Phys. 14, 013004 (2014).

7. A. Zujev and P. Sengupta, "Induced magnetism vs. Kondo screeing in alternating Mott-metal layers", Phys. Rev. B88, 094415 (2013).

8. J. Pillay, K. Wierschem and P. Sengupta, "Neel to Spin Peierls transition in a quasi-1D Heisenberg model coupled to bond phonons", Phys. Rev. B 87, 054416 (2013).

9. Z. Zhang, K. Wierschem, I. Yap, Y. Kato, C. D. Batista and P. Sengupta, "Phase Diagram and Magnetic Excitations of Anisotropic Spin-One Magnets", Phys. Rev. B 87, 174405 (2013).

10. A. P. Petrovic , Y. Kato, S. S. Sunku, T. Ito, P. Sengupta, L. Spalek, M. Shimuta, T. Katsufuji, C. D. Batista, S. S. Saxena, and C. Panagopoulos, "Electric eld modulation of the tetragonal domain orientation revealed in the magnetic ground state of quantum paraelectric EuTiO3", Phys. Rev.

B87, 064103 (2013).

Sethian, James

J.J. Donatelli and J.A. Sethian, An algorithmic framework for X-ray nanocrystallographic reconstruction in the presence of the indexing ambiguity,PNAS, January 14, 2014 vol. 111 no. 2 593-598.

Shalf, John

George Michelogiannakis, Xiaoye S. Li, David H. Bailey, John Shalf: Extending Summation Precision for Network Reduction Operations. SBAC-PAD 2013: 41-48 (2013)

Myoungsoo Jung, Ellis Herbert Wilson, Wonil Choi, John Shalf, Hasan Metin Aktulga, Chao Yang, Erik Saule, Ümit V. Çatalyürek, Mahmut T. Kandemir: Exploring the future of out-of-core computing with compute-local non-volatile memory. SC 2013, November, (2013)

K. Ibrahim, E. Strohmaier, Simulation Acceleration for Extreme Concurrency Parallel Applications Using Representative Sampling, Workshop on Modeling & Simulation of Exascale Systems & Applications, Oct. 2013.

Myoungsoo Jung, Ellis H. Wilson III, Wonil Choi, John Shalf, Hasan Metin Aktulga, Chao Yang, Erik Saule, Ümit V. Çatalyürek, Mahmut T. Kandemir: Exploring the future of out-of-core computing with compute-local non-volatile memory. Scientific Programming 22(2): 125-139 (2014)

Aydin Buluç, Erika Duriakova, Armando Fox, John R. Gilbert, Shoaib Kamil, Adam Lugowski, Leonid Oliker, Samuel Williams: High-Productivity and High-Performance Analysis of Filtered Semantic Graphs. IPDPS 2013: 237-248

M. J. Cordery, B. Austin, H. J. Wasserman, C. S. Daley, N. J. Wright, S. D. Hammond, D. Doerfler, "Analysis of Cray XC30 Performance using Trinity-NERSC-8 benchmarks and comparison with Cray XE6 and IBM BG/Q", PMBS workshop, SC'13, November 11, 2013,

Shams, Hengameh

1. Jahed Z, Shams H, Mehrbod M, Mofrad MRK. Mechanotransduction Pathways Linking the Extracellular Matrix to the Nucleus, International Review of Cell and Molecular Biology, 2014;310:171-220.

2. Mahalingam B, Van Agthoven JF, Xiong JP, Alonso JL, Adair BD, Rui X, Anand S, Mehrbod M, Mofrad MRK, Burger D, Goodman SL, Arnaout MA. Atomic basis for the species-specific inhibition of αV integrins by mAb 17E6 is revealed by the crystal structure of αVβ3 ectodomain-17E6 Fab complex. Journal of Biological Chemistry, 2014

3. Rui X*, Mehrbod M*, Van Agthoven JF, Xiong JP, Mofrad MRK#, Arnaout MA#. The α-subunit regulates stability of the metal ion at the ligand- associated metal-ion binding site in β3 integrins Journal of Biological Chemistry, 2014

4. Golji J, Mofrad MRK, Mechanical force can regulate the orientation of the talin dimer In Press

5. Shams H, Holt B, Mahboobi SH, Jahed Z, Islam M, Dahl KN, Mofrad MRK. Actin Reorganization through Dynamic Interactions with Single-Wall Carbon Nanotubes ACS Nano, 2014

6. Modarres HS, Mofrad MRK. Filamin: A structural and functional biomolecule with important roles in cell biology, signaling and mechanics, Molecular and Cellular Biomechanics, In Press

Zhao C*, Mahboobi SH*, Moussavi-Baygi R, Mofrad MRK. The Interaction of CRM1 and the Nuclear Pore Protein Tpr. PLoS One, April 2014, Volume 9 \| Issue 4 | e93709.

Mahboobi H, Javanpour A, Mofrad MRK. The interaction of RNA helicase DDX3 with HIV-1 Rev-CRM1-RanGTP complex during the HIV replication cycle. Accepted.

Azimi M*, Bulat E*, Weis K, Mofrad MRK. An agent-based model for mRNA export through the nuclear pore complex. Molecular Biology of the Cell (MBoC): Special Issue on Quantitative Biology, In Press.

Azimi M, Mofrad MRK. Higher Nucleoporin-Importin Affinity at the Nuclear Basket Increases Nucleocytoplasmic Import. PLoS One. 2013 Nov 25;8(11):e81741. doi: 10.1371/journal.pone.0081741.

Shan, Tzu-Ray

T.-R. Shan, A. C. T. van Duin, A. P. Thompson, Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition, J. Phys. Chem. A 118, 1469-1478 (2014)

T.-R. Shan, A. P. Thompson, Micron-scale Reactive Atomistic Simulations of Void Collapse and Hotspot Growth in Pentaerythritol Tetranitrate, Proc. 15th International Detonation Symposium, Accepted for publication (2014)

T.-R. Shan, R. R. Wixom, A. P. Thompson, Atomistic Simulation of Nanoscale Void-Enhanced Initiation in Hexanitrostilbene, Proc. 15th International Detonation Symposium, Accepted for publication (2014)

T.-R. Shan, A. P. Thompson, Reactive atomistic simulations of shock-induced initiation processes in mixtures of ammonium nitrate and fuel oil, J. Phys.: Conf. Ser. 500, 052046 (2014)

T.-R. Shan, A. P. Thompson, Shock-induced hotspot formation and chemical reaction initiation in PETN containing a spherical void, J. Phys.: Conf. Ser. 500, 172009 (2014)

Shang, Shunli

S. L. Shang, W. Y. Wang, B. C. Zhou, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, and Z. K. Liu, "Generalized stacking fault energy, ideal strength, and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation", Acta Mater. 67 (2014) 168-180. http://dx.doi.org/10.1016/j.actamat.2013.12.019

S. L. Shang, Y. Wang, Y. Du, M. A. Tschopp, and Z. K. Liu, "Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys", Comput. Mater. Sci. 91 (2014) 50-55. http://dx.doi.org/10.1016/j.commatsci.2014.04.040

H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen and Z. K. Liu, "Structure and energetics of Ni from ab initio molecular dynamics calculations", Comput. Mater. Sci. 89 (2014) 242-246. http://dx.doi.org/10.1016/j.commatsci.2014.03.031

H. Z. Fang, S. L. Shang, Y. Wang, Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei, and G. F. Wang, " First- principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques�, J. Appl. Phys. 115 (2014) 043501. http://dx.doi.org/10.1063/1.4861380

Shay, Michael

Cassak, P. A., J. F. Drake, J. T. Gosling, T.-D. Phan, M. A. Shay, and L. S. Shepherd, On the Cause of Supra-Arcade Downflows, Astrophysical Journal Letters, Vol. 775, L14, 2013.

Wu, P., M. Wan, W. H. Matthaeus, M. A. Shay, and M. Swisdak, von Karman energy decay and heating of protons and electrons in a kinetic plasma, Physical Review Letters, Vol. 111, 121105, 2013.

Eastwood, J. P., Phan, T. D., Oieroset, M. Shay, M. A., Malakit, K., Swisdak, M. M., Drake, J. F., and A. Masters, Influence of boundary conditions on the magnetic reconnection diffusion region in collisionless space plasmas, Plasma Physics and Controlled Fusion, Vol. 55, 124001, 2013.

Malakit, K., M. A. Shay, P. A. Cassak, and D. Ruffolo, A New Electric Field in Asymmetric Magnetic Reconnection, Physical Review Letters, Vol. 111, 135001, 2013.

Shields, George

Danielle J. Bustos,* Berhane Temelso and George C. Shields. Hydration of the Sulfuric Acid−Methylamine Complex and Implications for Aerosol Formation J. Phys. Chem. A. in press. (2014) (DOI: 10.1021/jp500015t)

Berhane Temelso, Katherine A. Alser,* Arianne Gauthier,* Amber Kay Palmer,* and George C. Shields.Structural Analysis of Alpha-Fetoprotein (AFP)-like Peptides with Anti- Breast-Cancer Properties J. Phys. Chem. B118(17), 4514-4526 (2014) (DOI: 10.1021/jp500017b)

Berhane Temelso, Thorsten Köddermann, Karl N. Kirschner, Katurah Klein* and George C. Shields. Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach. Comp. Theor. Chem. 1021, 240-248 (2013) (DOI: 10.1016/j.comptc.2013.07.039)

Siefert, Christopher

P. Lin, M. Bettencourt, S. Domino, T. Fisher, M. Hoemmen, J. Hu, E. Phipps, A. Prokopenko, S. Rajamanickam, C. Siefert, E. Cyr and S Kennon. Towards extreme-scale simulations with next-generation Trilinos: a low Mach fluid application case study. Workshop on Large-Scale Parallel Processing (LSPP), May 2014.

P. Lin, M. Bettencourt, S. Domino, T. Fisher, M. Hoemmen, J. Hu, E. Phipps, A. Prokopenko, S. Rajamanickam, C. Siefert, E. Cyr and S Kennon. Towards extreme-scale simulations with second-generation Trilinos. Accepted by Parallel Processing Letters.

Sinclair, Donald

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. Phys.Rev. D90 (2014) 014506.

S wave bottomonium states moving in a quark-gluon plasma from lattice NRQCD By Gert Aarts, Chris Allton, Seyong Kim, Maria Paola Lombardo, Mehmet B. Oktay, Sinead M. Ryan, D.K. Sinclair, Jon-Ivar Skullerud. JHEP 1303 (2013) 084.

1) R.L. Martin, C.M. Simon, B. Smit, M. Haranczyk - In-silico design of porous polymer networks: high-throughput screening for methane storage materials- Journal of the American Chemical Society 136 (2014) 5006-5022

2) L. Sarkisov, R.L. Martin, M. Haranczyk, B. Smit - On the flexibility of metal �organic frameworks- Journal of the American Chemical Society 136 (2014) 2228-2231

3) C. M. Simon, J. Kim, L-C. Lin, R. L. Martin, M. Haranczyk, B. Smit -Optimizing nanoporous materials for gas storage- Physical Chemistry Chemical Physics 16 (2014) 5499-5513 (featured on the issues cover)

4) M. Haranczyk, L.-C. Lin, K. Lee, R.L. Martin, J.B. Neaton, B. Smit -Methane storage capabilities of diamond analogues - Physical Chemistry Chemical Physics 15 (2013) 20937-20942

5) D. Holden, K. Jelfs, A. Trewin, D. Willock, M. Haranczyk, A. Cooper - Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity using Molecular Dynamics Simulations- Journal of Physical Chemistry C 118 (2014) 12734-12743

6) J. Perry, S. Teich-McGoldrick, S. Meek, J. Greathouse, M. Haranczyk, M. Allendorf - Noble Gas Adsorption in Metal-Organic Frameworks Containing Open-Metal Sites- Journal of Physical Chemistry C 118 (2014) 11685-11698

7) Lin, L.-C., Lee, K., Gagliardi, L., Neaton, J. & Smit, B. Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in MetalOrganic Frameworks.Journal of Chemical Theory and Computation(2014). doi:10.1021/ct500094w

8) Kim, J., Lin, L., Lee, K. & Neaton, J. Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations. (2014). doi:10.1021/jp412368m

Smith, Jeremy

1.D. Riccardi, H.-B. Guo, J. M. Parks, B. Gu, A.O. Summers, S.M. Miller, L. Liang and J.C. Smith, Why mercury prefers soft ligands. J. Phys. Chem. Lett., 2013, 4, 2317-2322.

2.D. Riccardi, H.-B. Guo, J. M. Parks, B. Gu, L. Liang, and J. C. Smith, Cluster-continuum calculations of hydration free energies of anions and group 12 divalent cations J. Chem. Theory Comput. 2013, 9, 555­569.

3.Wymore, J.M. Parks, Z.-K. Yang, B.L. Hanson, Z. Fisher, S. Mason, M.P. Blakeley, T. Forsyth, J.P. Glusker, H.L. Carroll, J.C. Smith, D.A. Keen, D.E. Graham and A. Kovalevsky, L-arabinose binding, isomerization and epimerization by D-xylose isomerase: A combined X-ray/neutron crystallographic and molecular simulation study. P. Langan, A.K. Sangha, T. Structure, 2014, 22, 1-14.

4.J. Zhou, D. Riccardi, A. Beste, J.C. Smith and J.M. Parks, Mercury methylation by HgcA: Theory supports carbanion transfer to Hg(II) Inorg. Chem. 2014, 53, 772­777.

5.A.K. Sangha, B.H. Davison, R.F. Standaert, M.F. Davis, J.C. Smith and J.M. Parks,Chemical factors that control lignin polymerization J. Phys. Chem. B., 2014, 118, 164­170.

6.Alekozai E, GhattyVenkataKrishna P, Crowley M, Uberbacher E, Smith JC and Cheng X. Simulation Analysis of the Cellulase Cel7A Carbohydrate Binding Module on the Surface of the Cellulose Iβ. Cellulose, 2014, 21(2), 951-971

7.Ghattyvenkatakrishna P, Uberbacher E, Cheng X. Effect of the amyloid β hairpin's structure on the handedness of helices formed by its aggregates. FEBS Lett, 2013, 587(16):2649-55

8.Pan J, Cheng X, Monticelli L, Heberle FA, Kučerka N, Tieleman P, Katsaras J. The Molecular Structure of a Phosphatidylserine Bilayer Determined by Scattering and Molecular Dynamics Simulations. Soft Matter. 2014, 10(21):3716-25

9.Le RK, Harris BJ, Iwuchukwu IJ, Bruce BD, Cheng X, Qian S, Heller WT, O'Neill H, Frymier PD. Analysis of the solution structure of Thermosynechococcus elongatus photosystem I in n-dodecyl-β-d-maltoside using small-angle neutron scattering and molecular dynamics simulation. Arch Biochem Biophys. 2014, 550-551C:50-57

Snurr, Randall

Y.J. Colon, R. Krishna, R.Q. Snurr, Strong influence of the H2 binding energy on the Maxwell-Stefan diffusivity in NU-100, UiO-68, and IRMOF-16, Micropor. Mesopor. Mater. 185, 190-196 (2014)

Y.J. Colon, D. Fairen-Jimenez, C.E. Wilmer, R.Q. Snurr, High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature, J. Phys. Chem. C, 118, 5383-5389 (2014).

D. A. Gomez-Gualdron, O.V. Gutov, V. Krungleviciute, B. Borah, J. E. Mondloch, J. T. Hupp, T. Yildirim, O.K. Farha, R. Q. Snurr, "Computational design of metal-organic frameworks based on stable zirconium building units for storage and delivery of methane", Chem. Mat. DOI: 10.1021/cm502304e

Solar-Lezama, Armando

The following paper has been accepted for publication: Zhilei Xu, Shoaib Kamil, Armando Sola-Lezama, "MSL: A Synthesis Enabled Language for Distributed Implementations", SuperComputing 2014

Sonnad, Kiran

Investigation into electron cloud effects in the International Linear Collider positron damping ring Phys. Rev. ST Accel. Beams 17, 031002 ? Published 17 March 2014

Sovinec, Carl

F. Ebrahimi, E. B. Hooper, C. R. Sovinec, and R. Raman, "Magnetic reconnection process in transient coaxial helicity injection," Physics of Plasmas 20, 090702 (2013).

E. B. Hooper, C. R. Sovinec, R. Raman, F. Ebrahimi, and J. E. Menard, "Resistive MHD simulations of helicity- injected startup plasmas in NSTX," Physics of Plasmas 20, 092510 (2013).

J. B. O'Bryan and C. R. Sovinec, "Simulated flux-rope evolution during non-inductive startup in Pegasus," Plasma Physics and Controlled Fusion 56, 064005 (2014).

E. C. Howell and C. R. Sovinec, "Solving the Grad-Shafranov equation with spectral elements," Computer Physics Communications 185, 1415 (2014).

F. Ebrahimi, R. Raman, E. B. Hooper, C. R. Sovinec, and A. Bhattacharjee, "Physics of forced magnetic reconnection in coaxial helicity injection experiments in National Spherical Torus Experiment," Physics of Plasmas 21, 056109 (2014).

Spera, Frank

Lesher, C. and Spera, F., Thermodynamic and Transport Properties of silicate melts and magma, In: Encyclopedia of Volcanoes, H. Sigurdsson, Ed. (Academic Press, New York, 2015), In Press (ms available at http://magma.geol.ucsb.edu/index.html).

Bohrson, W., 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 assimilation, recharge and crystallization: The magma chamber simulator. J. Petrology (2014) 55 (9): 1685-1717.doi: 10.1093/petrology/egu036 (ms available at http://magma.geol.ucsb.edu/index.html)

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: Part 1- Methods and Results. American Mineralogist, November/December 2014 issue.

Spong, Don

D. A. Spong, Long-term Landau-fluid simulation of RSAE/TAE instabilities, Plasma and Fusion Research, Volume 8, 3403077 (March, 2014), available online at http://www.jspf.or.jp/PFR/PFR_articles/pfr2014S2/pfr2014_09-3403077.html.

D. A. Spong, "Simulation of Alfvén frequency cascade modes in reversed shear-discharges using a Landau- closure model," Nuclear Fusion 53, 053008 (2013).

Kunihiro Ogawa, Mitsutaka Isobe, Kazuo Toi, Akihiro Shimizu, Donald A. Spong, Masaki Osakabe, Satoshi Yamamoto and the LHD Experiment Group, Energetic ion losses caused by magnetohydrodynamic activity resonant and non-resonant with energetic ions in Large Helical Device, Plasma Phys. Control. Fusion 56 (2014) 094005.

A.W. Clark, M. Doumet, K.C. Hammond, Y. Kornbluth, D.A. Spong, R. Sweeney, F.A. Volpe, Proto- CIRCUS tilted-coil tokamaktorsatron hybrid: Design and construction, Fusion Engineering and Design, available online 29 August (2014) at: http://dx.doi.org/10.1016/j.fusengdes.2014.07.012.

W.W. Heidbrink, M.A. Van Zeeland, M.E. Austin, E.M. Bass, K. Ghantous, N.N. Gorelenkov, B.A. Grierson, D.A. Spong, and B.J. Tobias, The effect of the fast-ion profile on Alfvén eigenmode stability, Nucl. Fusion 53 (September, 2013) 093006.

Martin, P. ; Puiatti, M.E.; Agostinetti, P.; Agostini, M.; Alonso; et al., Overview of the RFX-mod fusion science programme, Nuclear Fusion, v 53, n 10, October 2013.

W.W. Heidbrink, M.E. Austin, D.A. Spong, B.J. Tobias, and M.A. Van Zeeland, Measurements of the eigenfunction of reversed shear Alfvén eigenmodes that sweep downward in frequency, Phys. Plasmas 20 (August, 2013) 082504.

Stan, Cristiana

Stan, C., and L. Xu, 2014: Climate simulations and projections with a super-parameterized climate model. Environmental Modeling and Software, 60, 134-152, doi:10.1016/j.envsoft.2014.06.013

Zhu, X., L. Xu and C. Stan, 2014: Projected changes of the tropical Atlantic vertical wind shear and its relationship with ENSO in the SP-CCSM4. Journal of Climate, doi: doi: http://dx.doi.org/10.1175/JCLI-D- 14-00002.1

Stocks, G. Malcolm

1)Samolyuk, GD; Osetsky, YN; Stoller, RE. The influence of transition metal solutes on the dislocation core structure and values of the Peierls stress and barrier in tungsten. J Phys.-Cond. Matter. 25 (2013) p. 025403.

2)Samolyuk, GD; Golubov, SI; Osetsky, YN; Stoller, RE. Self-interstitial configurations in hcp Zr: a first principles analysis. Phil. Mag. Lett. 93 (2013) pp. 93-100.

3)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 Mater. 78 (2014) p 173.

4)Chandrima Mitra, Randy S. Fishman, Satoshi Okamoto, Ho Nyung Lee and Fernando A. Reboredo, Ground-state and spin-wave dynamics in Brownmillerite SrCoO2.5a combined hybrid functional and LSDA + U study, J. Phys.: Condens. Matter 26 036004 (2014).

5)Chandrima Mitra, Tricia Meyer, Ho Nyung Lee, and Fernando Reboredo, Oxygen Diffusion Pathways in Brownmillerite SrCoO2.5: Influence of Structure and Chemical Potential, Accepted in Journal of Chemical Physics (in press) (2014).

6)C. Park, G. A. Rojas, S. Jeon, S. J. Kelly, S. Smith, B. G. Sumpter, M. Yoon, P. Maksymovych, Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces (2014, Phys. Rev. B, accepted).

7)X. Li, M.-W. Lin, A. A. Puretzky, J. C. Idrobo, M. Chi, M. Yoon, C. Ma, C. M. Rouleau, I. I. Kravchenko, D. B. Geohegan, K. Xiao, Controlled Vapor Phase Growth of Single Crystalline, Two-Dimensional GaSe Crystals with High Photoresponse (2014, Scientific Report 4, 5497).

8)P.A. Hu, J. Zhang, M. Yoon, W. Feng, P. Tan, W. Zheng, J. Liu, X. Wang, J.C. Idrobo, D.B. Geohegan, K. Xiao, Highly Sensitive Phototransistors Based on Two-Dimensional GaTe Nanosheets with Direct Bandgap (2014, Nano Research 7, 694).

9)Hybrid density functional theory meets quasiparticle calculations: a consistent electronic structure approach" by V. Atalla, M. Yoon, F. Caruso, P. Rinke, M. Scheffler, Phys. Rev. B. 88, 165122 (2013).

10)D.B. Geohegan, A.A. Puretzky, M. Yoon, G. Eres, C. Rouleau, K. Xiao, J. Jackson, J. Readle, M. Regmi, N. Thonnard, G. Duscher, M. Chisholm, K. More, Laser Interactions for the Synthesis and In Situ Diagnostics of Nanomaterials, book chapter of Lasers in Materials Science, Springer International Publishing Switzerland (2014).

11)T. Iwashita, D. M. Nicholson, and T. Egami , Elementary excitations and crossover phenomena in liquids, Phys. Rev. Lett 110 205504 (2013).

12)D. M. Nicholson, Madhusudan Ojha, and T. Egami , First principles local stress in crystalline and amorphous metals, accepted for publication in J. Phys. Cond. Matt. (2013).

13)Jarrahi, Zeynab, Cao, Yunhao, Hong, Tu, Puzyrev, Yevgeniy, Wang, Bin, Lin, Junhao, Huffstutter, Alex, Pantelides, Sokrates, Xu, Yaqiong , "Enhanced Photoresponse in Curled Graphene Ribbons", accepted in Nanoscale

14)Li, Q; Owens, JR; Han, CB; Sumpter, BG; Lu, WC; Bernholc, J; Meunier, V; Maksymovych, P; Fuentes-Cabrera, M; Pan, MH, Self-Organized and Cu-Coordinated Surface Linear Polymerization. Scientific Reports 3, 2102 (2013).

15)A.A. Aczel, G.E. Granroth, G.J. MacDougall, W.J.L. Buyers, D.L. Abernathy, G.D. Samolyuk, G.M. Stocks, S.E. Nagler, Quantum oscillations of nitrogen atoms in uranium nitride, Nature Comm. 3, 1124 (2013).

16)Michio Okada, Eli Rotenberg, S D Kevan, J Schäfer, Balazs Ujfalussy, G Malcolm Stocks, B Genatempo, E Bruno and E W Plummer, Evolution of the electronic structure in Mo1−xRex alloys, New J. Phys. 15, 093010 (2013).

Striolo, Alberto

R.K. Kalluri, M.M. Biener, M.E. Suss, M.D. Merrill, M. Stadermann, J.D. Santiago, T.F. Baumann, J. Biener, A. Striolo, Unraveling the Potential and Pore-Size Dependent Capacitance of Slit-Shaped Graphitic Carbon Pores in Aqueous Electrolytes, Physical Chemistry Chemical Physics 15 (2013) 2309-2320.

T.A. Ho, A. Striolo, Polarizability Effects in Molecular Dynamics Simulations of the Graphene-Water Interface, J. Chem. Phys. 138 (2013) 054117/1-9.

M. Suttipong, N.R. Tummala, A. Striolo, C. Silvera Batista, J. Fagan, Salt-Specific Effects in Aqueous Dispersions of Carbon Nanotubes, Soft Matter 9 (2013) 3712-3719. Also featured in the cover art of Soft Matter, volume 9, issue # 14, April 14th, 2013.

D.R. Cole, Ok Salim, A. Phan, G. Rother, A. Striolo, L. Vlcek, Carbon-Bearing Fluids at Nanoscale Interfaces, Procedia Earth and Planetary Science 7 (2013) 175-178.

X.-C. Luu, J. Yu, A. Striolo, Nanoparticles Adsorbed at the Water/Oil Interface: Coverage Effects on Structure and Diffusion, Langmuir 29 (2013) 7221-7228.

A. Phan, D.R. Cole. A. Striolo, Liquid Ethanol Simulated on Crystalline Alpha Alumina, J. Phys. Chem. B 117 (2013) 3829-3840.

D. Argyris, A. Phan, P.D. Ashby, A. Striolo, Hydration Structure at the α-Al2O3 (0001) Surface: Insights from Experimental AFM Force Spectroscopy Data and Atomistic Molecular Simulations, J. Phys. Chem. C 117 (2013) 10433-10444.

T.A. Ho, R.K. Kalluri, M.M. Biener, J. Biener, A. Striolo, Partition and Structure of Aqueous NaCl and CaCl2 Electrolytes in Carbon-Slit Electrodes, J. Phys. Chem. C 117 (2013) 13609-13619.

M. Hu, D.P. Linder, M. Buongiorno Nardelli, A. Striolo, Hydrogen Adsorption on Platinum-Gold Nanoparticles: A Density Functional Theory Study, J. Phys. Chem. A 117 (2013) 15050-15060.

D. Konatham, J. Yu, T.A. Ho, A. Striolo, Simulation Insights for Graphene-Based Water Desalination Membranes, Langmuir 29 (2013) 11884-11897. Also featured in the cover art of Langmuir, volume 29, issue # 38, September 24th, 2013.

X.-C. Luu, J. Yu, A. Striolo, Ellipsoidal Janus Nanoparticles Adsorbed at Water-Oil Interface: Some Evidence of Emergent Behavior, J. Phys. Chem. B 117 (2013) 13922-13929.

T.A. Ho, A. Striolo, Capacitance Enhancement via Electrode Patterning, J. Chem. Phys. 139 (2013) 204708.

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.

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. Also

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. (2014) in Press.

Z. Liu, J.-G. Yu, E.A. ORear, A. Striolo, Aqueous Dual-Tailed Surfactants Simulated on the Alumina Surface, J. Phys. Chem. B (2014) in Press.

T. Le, D.R. Cole, A. Striolo, Propane Simulated in Silica Pores: Adsorption Isotherms, Molecular Structure, and Mobility, Chem. Eng. Sci. (2014) in press.

Sun, Jianwei

Surendran Assary, Rajeev

Please see the Project proposal

Teranishi, Keita

Keita Teranishi and Michael A. Heroux. 2014. Toward Local Failure Local Recovery Resilience Model using MPI-ULFM. In Proceedings of the 21st European MPI Users' Group Meeting (EuroMPI/ASIA '14). ACM, New York, NY, USA, , Pages 51 , 6 pages. DOI=10.1145/2642769.2642774 http://doi.acm.org/10.1145/2642769.2642774

Tillett, Jason

Comparison of temporal and spectral scattering methods using acoustically large breast models derived from magnetic resonance images: A. J. Hesford, J. C. Tillett, J. P. Astheimer, and R. C. Waag. J. Acoust. Soc. Am., 136:Pages 682-692 (2014). PMC JournalIn Process


Tilson, Jeffrey

J. L. Tilson and W. C. Ermler, Massively Parallel Spin-Orbit Configuration Interaction, Theoretical Chemistry Accounts (2014), 133, 1564-72.

Toussaint, Doug

The Fermilab Lattice and MILC Collaborations: A. Bazavov, C. Bernard, C. Bouchard, C. DeTar, D. Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, J. Kim, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, M.B. Oktay, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, and Ran Zhou, Determination of \|V_us| from a lattice-QCD calculation of the K to pi l nu semileptonic form factor with physical quark masses, Phys. Rev. Lett. 112, 112001 (2014) [arXiv:1312.1228].

The Fermilab Lattice and MILC Collaborations: J. Bailey, A. Bazavov, C. Bernard, C. Bouchard, C. DeTar, D. Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. Gamiz, Steven Gottlieb, U.M. Heller, A.S. Kronfeld, J. Laiho, L. Levkova, P.B. Mackenzie, E.T. Neil, Si-Wei Qiu, J.N. Simone, R. Sugar, D. Toussaint, R.S. Van de Water, and Ran Zhou, Update of |V_cb| from the B-bar to D* l nu form factor at zero recoil with three-flavor lattice QCD, Phys. Rev. D 89, 114504 (2014) [arXiv:1403.0635].

Ludmilla Levkova and Carleton DeTar, Quark-gluon plasma in an external magnetic field, Phys. Rev. Lett. 112, 012002 (2014) [arXiv:1309.1142].

Trebotich, David

D. Trebotich, M. F. Adams, C. I. Steefel, S. Molins and C. Shen, High Resolution Simulation of Pore Scale Reactive Transport Processes Associated with Carbon Sequestration, Computing in Science and Engineering, Nov/Dec Leadership Computing Issue, 2014.

Sergi Molins, David Trebotich, Li Yang, Jonathan B. Ajo-Franklin, Terry J. Ligocki, Chaopeng Shen and Carl Steefel, Pore-Scale Controls on Calcite Dissolution Rates from Flow-through Laboratory and Numerical Experiments, Environmental Science and Technology, accepted May 27, 2014. dx.doi.org/10.1021/es5013438

C. Steefel, S. Molins, D. Trebotich, Pore scale processes associated with subsurface CO2 injection and sequestration, Reviews in Mineralogy and Geochemistry, 77, pp. 259-303, 2013. doi:10.2138/rmg.2013.77.8

D. Trebotich and D. T. Graves, An Adaptive Finite Volume Method for Incompressible Navier-Stokes Equations in Complex Geometries", under revision Comm. App. Math. Comp. Sci.

Tretiak, Sergei

Trinkle, Dallas

1. 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.

2. Diffusion of Si impurities in Ni under stress: A first-principles study. 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

Tsung, Frank

B. J. Winjum, F. S. Tsung, W. B. Mori, Interactions of laser speckles due to stimulated Raman scattering. In preparation.

B. J. Winjum, V. K. Decyk, W. B. Mori, J. W. Banks, R. L. Berger, T. Chapman, S. Brunner, Kinetic simulations of externally driven and instability driven nonlinear electron plasma waves relevant to stimulated Raman scattering. In preparation.

Turner, Alexander

Tyson, Trevor

1. T. Yu, P. Gao, T. Wu, T. A. Tyson, and R. Lalancette, "Ferroelectricity in Single Crystal InMnO3", Appl. Phys. Lett. 102, 172901 (2013).

2. T. A. Tyson, T. Wu, H. Y. Chen, J. Bai, K. H. Ahn, K. I. Pandya, S. B. Kim and S. W. Cheong, "Measurements and ab initio molecular dynamics simulations of the high temperature ferroelectric transition in hexagonal RMnO3", J. Appl. Phys. 110 , 084116 (2011).

3. P. Gao, Z. Chen, T. A. Tyson, T. Wu, K. H. Ahn, Z. Liu, R. Tappero, S. B. Kim, and S.-W. Cheong, High-pressure structural stability of multiferroic hexagonal RMnO3 (R=Y, Ho, Lu) (2011), Phys. Rev. B 83, 224113 (2011).

Van Der Ven, Anton

Alexandra Emly, Emmanouil Kioupakis, and Anton Van der Ven; "Phase Stability and Transport Mechanisms in Antiperovskite Li3OCl and Li3OBr Superionic Conductors", Chemistry of Materials

Van Veenendaal, Michel

1. "Novel High-Pressure Monoclinic Metallic Phase of V2O3", Yang Ding, Cheng-Chien Chen, Qiaoshi Zeng, Heung-Sik Kim, Myung Joon Han, Mahalingam Balasubramanian, Robert Gordon, Fangfei Li, Ligang Bai, Dimitry Popov, Steve M. Heald, Thomas Gog, Ho-kwang Mao, and Michel van Veenendaal, Physical Review Letters 112, 056401 (2014) [Editor's Suggestion].

2. "Persistent spin excitations in doped antiferromagnets revealed by resonant inelastic light scattering", C. J. Jia, E. A. Nowadnick, K. Wohlfeld, Y. F. Kung, C.-C. Chen, S. Johnston, T. Tohyama, B. Moritz and T. P. Devereaux, Nature Communications 5, 3314 (2014).

3. "Spin chain in magnetic field: limitations of the large-N mean-field theory", Krzysztof Wohlfeld, Cheng-Chien Chen, Michel van Veenendaal, and Thomas P. Devereaux, accepted for publication in Acta Physica Polonica A.

Van de Walle, Chris

E. Kioupakis, Q. Yan, D. Steiauf, and C. G. Van de Walle, Temperature and carrier-density dependence of Auger and radiative recombination in nitride optoelectronic devices, New J. of Phys. 15, 125006 (2013).

A. Alkauskus, Q. Yan, and C. G. Van de Walle, First-principles theory of nonradiative carrier capture via multiphonon emission, Phys. Rev. B 90, 075202 (2014). [Editors suggestion]

A. Alkauskas, B. Buckley, D. D. Awschalom, and C. G. Van de Walle, First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres, New J. Phys., 16, 073026 (2014).

J. L. Lyons, A. Janotti, and C. G. Van de Walle, "Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors'', J. Appl. Phys. 115, 012014 (2014).

L. Gordon, J. L. Lyons, A. Janotti, and C. G. Van de Walle. DX Centers in AlN and GaN, Phys. Rev. B, 97, 072112 (2014).

D. Steiauf, E. Kioupakis, and C.G. Van de Walle, Auger recombination in GaAs from first principles, ACS Photonics 1, 643 (2014).

D. Steiauf, J. L. Lyons, A. Janotti, and C. G. Van de Walle, First-principles study of vacancy-assisted impurity diffusion in ZnO,APL Materials 2, 096101 (2014).

P. M. McBride, Q. Yan, and C. G. Van de Walle, Effects of In profile on simulations of InGaN/GaN multi- quantum-well light-emitting diodes, Appl. Phys. Lett. 105, 083507 (2014).

C. E. Dreyer, J. L. Lyons, A. Janotti, and C. G. Van de Walle, Band alignments and polarization properties of BN polymorphs, Appl. Phys. Express 7, 031001 (2014).

Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle, Effects of strain on the band structure of group-III nitrides, Phys. Rev. B 90, 125118 (2014).

Van de Walle, Chris

H. Peelaers and C.G. Van de Walle, First-principles study of van der Waals interactions in MoS2 and MoO3, J. Phys. Condens. Matter 26, 305502 (2014).

H. Peelaers and C.G. Van de Walle, Elastic Constants and Pressure-Induced Effects in MoS2, J. Phys. Chem. C 118, 12073 (2014).

K. Hoang and C. G. Van de Walle, LiH as a Li+ and H- ion provider, Solid State Ionics 253, 53 (2013).

Varga, Kalman

1)He-; in a magnetic field: Structure and stability Phys. Rev. A 89, 052501 Published 1 May 2014 2)Applications of the Stochastic Variational Method Bulletin of the American Physical Society,March 6, 2014

Vary, James

Hasan Metin Aktulga, Chao Yang, Esmond G. Ng, Pieter Maris and James P. Vary, Improving the Scalability of a symmetric iterative eigensolver for multi-core platforms, Invited paper in Concurrency and Computation: Practice and Experience 25 (2013)

Xingbo Zhao, Anton Ilderton, Pieter Maris and James P. Vary, Non-perturbative quantum time evolution on the light-front, Phys. Letts B 726, 856 (2013)

T. Dytrych, K. D. Launey, J. P. Draayer, P. Maris, J. P. Vary, E. Saule, U. Catalyurek, M. Sosonkina, D. Langr, and M. A. Caprio, Collective Modes in Light Nuclei from First Principles, Phys. Rev. Lett. 111, 252501 (2013)

H. Hergert, S. Binder, A. Calci, J. Langhammer, R. Roth,

"Ab Initio Calculations of Even Oxygen Isotopes with Chiral Two- Plus Three-Nucleon Interactions," Phys. Rev. Lett. 110, 242501 (2013)

H. Hergert, S. K. Bogner, S. Binder, A. Calci, J. Langhammer, R. Roth, A. Schwenk, "In-Medium Similarity Renormalization Group with Chiral Two- Plus Three-Nucleon Interactions," Phys. Rev. C 87, 034307 (2013)

Guillaume Hupin, Joachim Langhammer, Petr Navrátil, Sofia Quaglioni, Angelo Calci, and Robert Roth, Ab initio many-body calculations of nucleon-4He scattering with three-nucleon forces, Phys. Rev. C 88, 054622 (2013)

Xingbo Zhao, Anton Ilderton, Pieter Maris and James P. Vary, Nonperturbative Quantum Field Evolution, Journal of Few-Body Systems 0177-7963 (2014)

Andrey M. Shirokov, Vasily A. Kulikov, Pieter Maris and James P. Vary, Bindings and spectra of light nuclei with JISP16, in Nucleon-Nucleon and Three-Nucleon Interactions, edited by L.D. Blokhintsev and I.I. Strakovsky, (Nova Science, 2014), Chapter 8, p. 231

J.P. Vary, X. Zhao, A. Ilderton, H. Honkanen, P. Maris and S.J. Brodsky, Applications of Basis Light-Front Quantization to QED, Nuclear Physics B (Proc. Suppl.) 251, 10 (2014)

J.P. Vary, Quantum Hamiltonian Physics with Supercomputers, Nuclear Physics B (Proc. Suppl.) 251, 155 (2014)

Youngman Kim, Ik Jae Shin, Pieter Maris, James P. Vary, Christian Forssen and Jimmy Rotureau, Ab initio no core full configuration approach for light nuclei, Int. Jnl. Mod. Phys. E 23, 1461004 (2014)

D. Chakrabarti, X. Zhao, H. Honkanen, R. Manohar, P. Maris and J.P. Vary, Generalized parton distributions in a light-front nonperturbative approach, Phys. Rev. D 89, 116004 (2014)

P. Maris, J.P. Vary, A. Calci, J. Langhammer, S. Binder and R. Roth, 12C properties with evolved chiral three-nucleon interactions, Phys. Rev. C 90, 014314 (2014)

Sven Binder, Joachim Langhammer, Angelo Calci and Robert Roth, Ab initio path to heavy nuclei, Phys. Lett. B 736, 119 (2014)

Xingbo Zhao, Heli Honkanen, Pieter Maris, James P. Vary and Stanley J. Brodsky, Electron g-2 in Basis Light-Front Quantization, Phys. Letts. B 737, 65 (2014)

A. M. Shirokov, A. G. Negoita, J. P. Vary, S. K. Bogner, A. I. Mazur, E. A. Mazur and D. Gogny, Properties of Nuclear Matter within the JISP16 NN interaction, Phys Rev C 90, 024324 (2014)

Robert Roth, Angelo Calci, Joachim Langhammer, and Sven Binder, Evolved chiral NN+3N Hamiltonians for ab initio nuclear structure calculations, Phys. Rev. C 90, 024325 (2014)

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

Vermaas, Joshua

Taras V. Pogorelov, Josh V. Vermaas, Mark J. Arcario and Emad Tajkhorshid, Partitioning of Amino Acids into a Model Membrane: Capturing the Interface, Journal of Physical Chemistry B

Vlachos, Dionisios

1. N. Rai, S. Caratzoulas, D.G. Vlachos, "Role of Silanol Group in Sn-Beta Zeolite for Glucose Isomerization and Epimerization Reactions." ACS Catal. 3, 2294-22981 (2013)

2. N. Nikbin, S. Feng, S. Caratzoulas, D.G. Vlachos, "p-Xylene Formation by Dehydrative Aromatization of a Diels-Alder Product in Lewis and Br?nsted Acidic Zeolites", J. Phys. Chem. C (in press)

1. V. Vorotnikov, S. Wang, D.G Vlachos, "Group additivity for estimating thermochemical properties of furanic compounds on Pd(111)" Industrial & Engineering Chemistry Research 53, 11929 (2014)

2. K. Lee, G.H Gu, C.A. Mullen, A.A. Boateng, D.G. Vlachos, "Guaiacol hydrodeoxygenation mechanism on Pt(111): Insights from density functional theory and linear free energy relations, ChemSusChem (in press)

G.R. Jenness, M.A. Christiansen, S. Caratzoulas, D.G. Vlachos, R.J. Gorte, "Site-Dependent Lewis Acidity of γ-Al2O3 and Its Impact on Ethanol Dehydration and Etherification", J. Phys. Chem. C. 118, 12899 (2014).

Voros, Marton

Márton Vörös, Stefan Wippermann, Bálint Somogyi, Adam Gali, Dario Rocca, Giulia Galli, and Gergely T. Zimanyi Germanium nanoparticles with non-diamond core structures for solar energy conversion J. Mater. Chem. A 2, 9820 (2014)

Stefan Wippermann, Márton Vörös, Adam Gali, Francois Gygi, Gergely T. Zimanyi, and Giulia Galli Solar Nanocomposites with Complementary Charge Extraction Pathways for Electrons and Holes: Si Embedded in ZnS Physical Review Letters 112, 106801 (2014) (cover) http://journals.aps.org/prl/covers/112/10

Vuduc, Rich

* Piyush Sao, Richard Vuduc, and Xiaoye Li. A distributed cpu- gpu sparse direct solver. In Proc. Euro-Par, Porto, Portugual, August 2014.

* Kenneth Czechowski, Victor W. Lee, Ed Grochowski, Ronny Ronen, Ronak Singhal, Pradeep Dubey, and Richard Vuduc. Improving the energy efficiency of big cores. In Proc. ACM/IEEE Int'l. Symp. on Computer Architecture (ISCA), Minneapolis, MN, USA, June 2014.

* Piyush Sao and Richard Vuduc. Self-stabilizing iterative solvers. In Proc. 4th Wkshp. Latest Advances in Scalable Algorithms for Large-scale Systems (ScalA), Denver, CO, USA, November 2013.

* Marat Dukhan and Richard Vuduc. Methods for high-throughput computation of elementary functions. In Proc. 10th Int'l. Conf. Parallel Processing and Applied Mathematics (PPAM), September 2013.

Waltz, Ronald

*R.E. Waltz and E.M. Bass, "Prediction of the fusion alpha density profile in ITER from local marginal stability to Alfven eigenmodes", accepted for publication in Nuclear Fusion Special Issue on Energetic Particles (Oct 2014).

*G. M. Staebler, J. E. Kinsey, E. A. Belli, J. Candy, R. E. Waltz, C. M. Greenfield, L. L. Lao, S. P. Smith, B. A. Grierson and C. Chrystal, "Resolving the mystery of transport within internal transport barriers", Phys. Plasmas, 21, 055902 (2014)

*C. Chrystal, K. H. Burrell, B. A. Grierson, G. M. Staebler, W. M. Solomon, W. X. Wang, T. L. Rhodes, L. Schmitz, J. E. Kinsey, L. L. Lao, J. S. deGrassie, S. Mordijck and O. Meneghini, "Testing neoclassical and turbulent effects on poloidal rotation in the core of DIII-D" , Phys. Plasmas 21 , 072504 (2014)

*N. T. Howard, A.E. White, M. Greenwald, C. Holland and J. Candy,"Multi-scale gyrokinetic simulation of Alcator C-Mod tokamak discharges", Phys. Plasmas 21, 032308 (2014)

*J. C. Hillesheim, J. C. DeBoo, W. A. Peebles, T. A. Carter, G. Wang, T. L. Rhodes, L. Schmitz, G. R. McKee, Z. Yan, G. M. Staebler, K. H. Burrell, E. J. Doyle, C. Holland, C. C. Petty, S. P. Smith, A. E. White and L. Zeng, "Experimental characterization of multiscale and multifield turbulence as a critical gradient threshold is surpassed in the DIII-D tokamak", Phys. Plasmas 20 , 056115 (2013)

* D. C. Pace, M. E. Austin, E. M. Bass, R. V. Budny, W. W. Heidbrink, J. C. Hillesheim, C. T. Holcomb, M. Gorelenkova, B. A. Grierson, D. C. McCune, G. R. McKee, C. M. Muscatello, J. M. Park,C. C. Petty, T. L. Rhodes, G. M. Staebler, T. Suzuki, M. A. Van Zeeland, R. E. Waltz, G. Wang, A. E. White, Z. Yan, X. Yuan and Y. B. Zhu, "Energetic ion transport by microturbulence is insignificant in tokamaks", Phys. Plasmas 20 , 056108 (2013

*R. E. Waltz and Zhao Deng, "Nonlinear theory of drift-cyclotron kinetics and the possible breakdown of gyro-kinetics", Phys. Plasmas 20, 012507 (2013)

*V.A. Izzo, "Impurity mixing and radiation asymmetry in massive gas injection simulations of DIII-D" Phys. Plasmas 20, 056107 (2013)

*R.E. Waltz, E.M. Bass, and G.M. Staebler, "Quasilinear Model for Energetic Particle Diffusion in Radial and Velocity Space", Phys. Plasmas 20 042510, 2013.

*E.M. Bass and R.E. Waltz, "Gyrokinetic Simulation of Local and Global Alfven Eigenmodes Driven by Energetic Particles in a DIIID Discharge", Phys. Plasmas 20, 012508 (2013).

*G.M. Staebler, J.E. Kinsey, J. Candy, and R.E. Waltz, "A New Paradigm for Suppression of Gyrokinetic Turbulence by Velocity Shear", Phys. Rev. Lett. 110, 055003 (2013).

*G.M. Staebler, J. Candy, R.E. Waltz, J.E. Kinsey, and W.M. Solomon, "A New Paradigm for Velocity Shear Suppression of Gyrokinetic Turbulence and the Momentum Pinch", submitted to Nucl. Fusion, 2013.

*O. Meneghini and L.L. Lao, "Integrated Modeling of Tokamak Experiments with OMFIT", Plasma Fusion Res. 8, 2403009 (2013).

*A.D. Turnbull, N.M. Ferraro, V.A. Izzo, E.A. Lazarus, J-K. Park, Q.A. Cooper, S.P. Hirshman, L.L. Lao, M.J. Lanctot, S. Lazerson,Y.Q. Liu, A. Reiman, and F. Turco, "Comparisons of Linear and Nonlinear Plasma Response Models for Non-Axisymmetric Perturbations", Phys. Plasmas 20,056114 (2013).

*N.M. Ferraro, T.E. Evans, L.L. Lao, R.A. Moyer, R. Nazikian, D.M. Orlov, M.W. Shafer, E.A. Unterberg, and M.R. Wade, "Role of Plasma Response in Non-Axisymmetric Tokamak Edge Displacements", submitted to Nucl. Fusion, 2013.

Wang, Cai-Zhuang

[1]X. Zhao, M. C. Nguyen, W. Y. Zhang, C. Z. Wang, M. J. Kramer, D. J. Sellmyer, X. Z. Li, F. Zhang, L. Q. Ke, V. P. Antropov and K. M. Ho, "Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm", Phys. Rev. Lett. 112, 045502 (2014).

[2]M.C. Nguyen, X. Zhao, C.Z. Wang, and K.M. Ho ,"New Be-intercalated Hexagonal Boron Layer Structure of BeB2," RSC Advances, 4, 15061 (2014).

[3]Manh Cuong Nguyen, Xin Zhao, Cai-Zhuang Wang, and Kai-Ming Ho, "New sp3-hybridized Framework Structure of Group 14 Elements Discovered by Genetic Algorithm", Phys. Rev. B, 89, 184112 (2014).

[4]Xin Zhao, Qiang Shu, Manh Cuong Nguyen, Yangang Wang, Min Ji, Hongjun Xiang, Kai-Ming Ho, Xingao Gong, and Cai-Zhuang Wang,"Interface Structure Prediction from First-principles", J. Phys. Chem. C 118, 9524-9530 (2014).

[5]Manh Cuong Nguyen, X. Zhao, Y. G. Wang, C. Z., Wang, K. M. Ho, "Genetic algorithm prediction of crystal structure of metastable Si-IX phase", Solid State Communi. 182, 14 (2014).

[6]S. Q. Wu, M. Ji, C. Z. Wang, M. C. Nguyen, K. Umemoto, R. M. Wentzcovitch, K. M. Ho, "An Adaptive Genetic Algorithm Method for Crystal Structure Prediction", J. Phys. Condens. Matt. 26, 035402 (2014). arXiv:1309.4742.

[7]Xin Zhao, Manh Cuong Nguyen, Cai-Zhuang Wang, and Kai-Ming Ho, "Structures and Stabilities of Alkaline Earth Metal Peroxides XO2 (X=Ca, Be, Mg) Studied by Genetic Algorithm", RSC Advances, 3, 22135 (2013).

[8]Manh Cuong Nguyen, Jinho Choi, Xin Zhao, Cai-Zhuang Wang, Zhenyu Zhang, and Kai-Ming Ho, "New Layered Structures of Cuprous Chalcogenides as Thin-Film Solar Cell Materials: Cu2Te and Cu2Se", Phys. Rev. Lett. 111, 165502 (2013).

[9]Xin Zhao, Manh Cuong Nguyen, Cai-Zhuang Wang, and Kai-Ming Ho, "New stable Re-B phases for ultra-hard materials", J. Phys. Condens. Matt. Accepted.

Wang, Cai-Zhuang

[1] 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, "Bergman-type Medium-Range Order in Rapid Quenched Ag0.74Ge0.26 Eutectic Alloy studied by ab initio Molecular Dynamics Simulation", Acta Materialia, in press.

[2] F. Zhang, I. McBrearty, R. T. Ott, E. Park, M. I. Mendelev, Mikhail, M. J. Kramer, C. Z. Wang, K. M. Ho,"Discovery of a meta-stable Al-Sm phase with unknown stoichiometry using a genetic algorithm", SCRIPTA MATERIALIA, 81, 32-35 (2014).

[3] Feng Zhang, Mikhail I. Mendelev, Yue Zhang, Cai-Zhuang Wang, Matthew J. Kramer, and Kai-Ming Ho,"Effects of sub-Tg annealing on Cu64.5Zr35.5 glasses: a Molecular Dynamics study", Appl. Phys. Lett., 104, 061905 (2014).

[4] X. W. Fang, Li Huang, C. Z. Wang, K. M. Ho, and Z. J. Ding,"Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo Simulations", J. Appl. Phys. 115, 053522 (2014).

[5] B. Shen, C. Y. Liu, Y. Jia, G. Q. Yue, F. S. Ke, H. B. Zhao, L. Y. Chen, S. Y. Wang, C. Z. Wang, K.M. Ho,"Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al" J. Non-Crys. Solids. 383 (Special Issue) 13-20 (2014).

Wang, Haobin

1. V. Prucker, O. Rubio-Pons, M. Bockstedte, H. Wang, P. B. Coto, and M. Thoss, ``Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self- Assembled Monolayers at the Au(111) Surface'', J. Phys. Chem. C, 117, 25334 (2013).

2. X. Chen, W. Fang, and H. Wang, ``Slow deactivation channels in UV- photoexcited adenine DNA'', Phys. Chem. Chem. Phys., 16, 4210 (2014).

3. E. Y. Wilner, H. Wang, G. Cohen, M. Thoss, and E. Rabani, ``Nonequilibrium quantum systems with electron-phonon interactions: Transient dynamics and approach to steady state'', Phys. Rev. B, 89, 205129 (2014).

4. W.-T Lee, R. A. Juarez, J. J. Scepaniak, S. B. Munoz, III, D. A. Dickie, H. Wang, and J. M. Smith, ``Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes: Cycloaddition and Hydrogen-Atom Abstraction'', Inorg. Chem., 53, 8425 (2014).

5. R. A. Juarez, W.-T. Lee, J. M. Smith and H. Wang, "Computational evaluation of tris(carbene)borate donor properties in {NiNO}10 complexes", Dalton Transactions, 43, 14689 (2014).

6. H. Wang, ``Iterative Calculation of Energy Eigenstates Employing the Multilayer Multiconfiguration Time-Dependent Hartree Theory'', J. Phys. Chem. A, xxx, xxxx (2014) online: ASAP article.

7. L. Wei, H.-J. Wang, X. Chen, W. Fang and H. Wang, "A Comprehensive Study of Isomerization and Protonation Reactions in the Photocycle of Photoactive Yellow Protein", Phys. Chem. Chem. Phys., accepted.

Wang, Jianwei

1. 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

2.Tiankai Yao, Fengyuan Lu, Yachun Wang, Spencer Scott, Jianwei Wang, Rodney C. Ewing and Jie Lian (2014) Bulk Iodoapatite Ceramic Densified by Spark Plasma Sintering with Exceptional Thermal Stability. Journal of American Ceramic Society, 97, 2409

3.Lizhi Yi, Deqing Liang, Xuebing Zhou, Dongliang Li and Jianwei Wang (2014) Molecular dynamics simulations of carbon dioxide hydrate growth in electrolyte solutions of NaCl and MgCl2. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, DOI: 10.1080/00268976.2014.932454

4.J.W. Wang, R. C. Ewing, and U. Becker (2014) Average structure and local configuration of excess oxygen in UO2+x. Scientific Reports, 04, 216. DOI:10.1038/srep04216.

5.F.X. Zhang, M. Lang, J.W. Wang, W.X. Li, K. Sun, V. Prakapenka, R.C. Ewing (2014) High-pressure U3O8 with the fluorite-type structure. Journal of Solid State Chemistry, 213, 110.

Wang, Lin-Wang

(1) F.-J. Fan, et.al "Composition and band-gap tunable synthesis of wurtzite-derived Cu2ZnSn(S1-xSex)4 nanocrystals: theoretical and experimental insigts", ACS Nano, 7, 1454 (2013).

(2) Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "PDECO: Parallel differential Evolution for Clusters", J. Comp. Chem. 34, 1046 (2013).

(3) X. Jiang, S.-S. Li, L.W. Wang, "A Small Box Fast Fourier Transformation Method for Fast Poisson Solutions in Large Systems" Comp. Phys. Comm. 184, 2693 (2013).

(4) A. Garcia-Lekue, D. Sanchez-Portal, A. Arnau, L.W. Wang, "Plane-Wave based electron tunneling through field emission resonance states" Phys. Rev. B 88, 155441 (2013).

(5) J. Ren, N. Vukmirovic, L.W. Wang, "Non adiabatic molecular dynamics simulation for carrier transport in a molecular monolayer" Phys. Rev. B 87, 205117 (2013)

(6) Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "Electron energy and angle distribution of GaAs photocathodes", J. Appl. Phys. 114, 033523 (2013).

(7) S.K. Mishra, et.al "Altered magnetism and new electronic length scales in magneto-electric La2/3Sr1/3MnO3-BiFeO3 heterointerface", New Journal of Phys. 15, 113042 (2013).

(8) S. Alayoglu, et.al, "Pt-mediated Reversible Reduction and Expansion of CeO2 in Pt Nanoparticle/mesoporous CeO2: In situ X-ray Spectroscopy and Diffraction Studies Under Redox (H2 and O2) Atmospheres" J. Phys. Chem. C, 117, 26608 (2013).

(9) J. Kang, J. Li, S.-S. Li, J.-B. Xia, L.W. Wang, "Electronic structural Moire pattern effects on MoS2/MoSe2 2D heterostructures" Nano Lett. 13, 5485 (2013).

(10) M. Scheele, et.al, "PbS Nanoparticles Capped with Tetrathiafulvalenetetracarboxylate - Utilizing Energy Level Alignment for Efficient Carrier Transport", ACS Nano 8, 2532 (2014).

(11) X.W. Jiang, J. Gong, N. Xu, S.S. Li, L.W. Wang, "Enhancement of band-to-band tunneling in mono-layer transition metal dichalcogenides two-dimensional materials by vacancy defects", Appl. Phys. Lett. 104, 023512 (2014).

(12) Z. Chen, X. Jiang, S. Dong, J. Li, S.S. Li, L.W. Wang, "Insight into the photoelectron angular dependent energy distribution of negative-elecron-affinity InP photocathodes", App. Phys. Lett. 104, 021120 (2014).

E.B. Kandemir,B. Gonul, G.T. Barkema,K.M. Yu, W. Walukiewiez, L.W. Wang, "Modeling of the atomic structure and electronic properties of amorphous GaN_(1-x)As_x", Comp. Mat. Sci. 82, 100 (2014).

(13) D. Zherebetskyy, L.W. Wang, "In-gap states in electronic structure of nonpolar surfaces of insulating metal oxides", Adv. Mat. Interf. DOI: 10.1002/admi.201300131.

(14) K. Tarafder, Y. Surendranath, J.H. Olshansky, A.P. Alivisatos, L.W. Wang, "Hole transfer dynamics from a CdSe/CdS quantum rod to a tethered ferrocene derivative", J. Am. Chem. Soc. 136, 5121 (2014).

(15) D. Zherebetskyy, M. Scheele, Y. Zhang, N. Bronstein, C. Thompson, D. Britt, M. Salmeron, P. Alivisatos, L.W. Wang, "Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid", Science 344, 1389 (2014).

(16) S. Wang, B. Kavaipatti, S.-J. Kim, X. Pan, R. Ramesh, J.W. Ager III, L.W. Wang, "Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces", Appl. Phys. Lett. 104, 211605 (2014).

(17) H.-G. Liao, D. Zherebetskyy, H. Xin, C. Czarnik, P. Ercius, H. Elmlund, M. Pan, L.W. Wang, H. Zheng, "Facet development during platinum nanocube growth", Science, 345, 916 (2014).

Wang, Qiqi

Patrick Blonigan, Steven Gomez, Qiqi Wang, Least Squares Shadowing for Sensitivity Analysis of Turbulent Fluid Flows, Presented at AIAA Scitech 2014, AIAA-2014-1426

1. S.-Y. Liu, S. Liu, D.-J. Li, H. Dang, Y. Liu, S. Xue, W. Xue, and S. Wang, "Bonding, stability, and electronic properties of the BC3 honeycomb monolayer structure on NbB2(0001)", Physical Review B 88, 115434 (2013).

2. S. Wang, H. Dang, W. Xue, D. Shields, X. Liu, F.C. Jentoft, and D.E. Resasco, "Ab initio molecular dynamics simulations of furfural at the liquid-solid interface", International Journal of Physical, Nuclear Science and Engineering 7, 102 (2013).

3. H.L. Dang, Y.D. Liu, W.H. Xue, R. Anderson, C.R. Sewell, S. Xue, D.W. Crunkleton, Y.G. Shen, and S. Wang, "Phase transformations of nano-sized cubic boron nitride to white graphene and white graphite", Applied Physics Letters 104, 093104 (2014).

4. S.-Y. Liu, S. Liu, D.-J. Li, Y. Shen, H. Dang, Y. Liu, W. Xue, and S. Wang, "Structure, phase transition, and electronic properties of K1-xNaxNbO3 solid solutions from first-principles theory", Journal of the American Ceramic Society (in press).

Wang, Yi

a)H. Lu, S. Yi, Z. Liu, J. A. Mason, D. Jiang, J. Cheng, T. Stevens, Z. Xu, E. Zhang, L. Jin, Z. Zhang, Z. Guo, Y. Wang, and B. Otto-Bliesner (2013) Variation of East Asian monsoon precipitation during the past 21 ka and Potential CO2 forcing, Geology, 41, 1023-1026, doi:10.1130/G34488.1

b)M. Todd, and others (including Y. Wang) (2013) Meteorological and dust aerosol conditions over the Western Saharan region observed at Fennec supersite-2 during the Intensive Observation Period in June 2011, JGR-Atmosphere, 118, 8426-8447, doi:10.1002/jgrd.50470

c)X. Xie, X. Liu, Y. Peng, Y. Wang, Z. Yue, and X. Li (2013) Numerical simulation of clouds and precipitation depending on different relationships between aerosol and cloud droplet spectral dispersion, Tellus B, 65, 19054, http://dx.doi.org/10.3402/tellusb.v65i0.19054

1.Yi Wang, Long-Qing Chen, and Zi-Kui Liu, ¡°YPHON: A Package for Calculating Phonons of Polar Materials¡±, Comput. Phys. Commun. 185, 2950 (2014).

2.Y. Wang, S. H. Lee, L. A. Zhang, S. L. Shang, L. -Q. Chen, A. Derecskei-Kovacs, and Z. -K. Liu, ¡°Quantifying Charge Ordering by Density Functional Theory: Fe3O4 and CaFeO3¡å, Chem. Phys. Letts. 607 (2014) 81

3.S. L. Shang, Y. Wang, Y. Du, M. A. Tschopp, and Z. K. Liu, ¡°Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys¡±, Comput. Mater. Sci. 91 (2014) 50-55.

4.H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen and Z. K. Liu, ¡°Structure and energetics of Ni from ab initio molecular dynamics calculations¡±, Computational Materials Science, 89 (2014) 242-246.

5.S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, and Z. K. Liu, ¡°Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study¡±, Corros. Sci. 83 (2014) 94-102.

6.S. L. Shang, W. Y. Wang, B. C. Zhou, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, and Z. K. Liu, ¡°Generalized stacking fault energy, ideal strength, and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation¡±, Acta Mater. 67 (2014) 168-180.

7.H. Z. Fang, S. L. Shang, Y. Wang, Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei and G. F. Wang, First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques, Journal of Applied Physics,115 (2014) 043501.

8.Yi Wang, Shunli Shang, Long-Qing Chen, and Zi¨CKui Liu, ¡°Density functional theory based database development and CALPHAD automation¡±, JOM, 65 (2013), 1533-39.

Warren, Michael

M. S. Warren, 2HOT: an improved parallel hashed oct-tree n-body algorithm for cosmological simulation. Proceedings of SC13: International Conference for High Performance Computing, 2013

Weber, Thorsten

M.S. Schoeffler, C. Stuck, M. Waitz, F. Trinter, T. Jahnke, U. Lenz, M. Jones, A. Belkacem, A. Landers, C. L. Cocke, J. Colgan, A. Kheifets, I. Bray, H. Schmidt-Boecking, R. Doerner, and Th. Weber Ejection of quasi free electron pairs from the helium atom ground state by a single photon Phys. Rev. Lett., 111, (2013), 013003

F. Trinter, M. Schoeffler, H.K. Kim, F. Sturm, K. Cole, N. Neumann, A. Vredenborg, J. Williams, I. Bocharova, R. Guillemin , M. Simon , A. Belkacem, A. Landers, Th. Weber, H. Schmidt-Boecking, R. Doerner, and T. Jahnke Resonant Auger decay driven intermolecular Coulombic decay as a tool for site-selective creation of low energy electrons in biological systems Nature, Vol. 505, (2013), 664 - 666

B. Gaire, D.J. Haxton, P. Braun, S.Y. Lee, I. Bocharova, F.P. Sturm, N. Gehrken, M. Honig, M. Pitzer, D. Metz, H-K. Kim, T. Jahnke, H. Gassert, S. Zeller, J. Voigtsberger, W. Cao, M. Zohrabi, J. Williams, A. Gatton, D. Reedy, C. Nook, Th. Mueller, A. Landers, C. L. Cocke, I. Ben-Itzhak, R. Doerner, A. Belkacem, and Th. Weber Photo double ionization of ethylene and acetylene near threshold Phys. Rev. A, 89, (2014), 013403, featured in Editors Suggestion

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 Hydrogen and fluorine migration in photo double ionization of 1,1-difluoroethylene (C2H2F2) near and above threshold Phys. Rev. A, 89, (2014), 043423

Weber, William

1. T. Oda, Y. Zhang, and W. J. Weber, Study of intrinsic defects in 3C-SiC using first principles calculation with a hybrid functional, J. Chemical Physics 139: 124707 (2013).

2. B. Liu, H. H. Xiao, Y. Zhang, D. S. Aidhy, and W. J. Weber, Ab initio molecular dynamics simulations of threshold displacement events in SrTiO3, J. Physics: Condensed Matter 25 [48]: 485003 (2013).

3. D. S. Aidhy, Y. Zhang, and W. J. Weber, Stabilizing nanocrystalline grains in ceramic-oxides, Phys. Chem. Chem. Phys. 15 [43]: 18915-18920 (2013).

4. D. S. Aidhy, Y. Zhang, and W. J. Weber, Impact of segregation energetics on oxygen conductivity at ionic grain boundaries, J. Materials Chemistry A 2 [6]: 1704-1709 (2014).

5. D. S. Aidhy, Y. Zhang, and W. J. Weber, Strained Ionic Interfaces: Effect on Oxygen Diffusivity from Atomistic Simulations, J. Physical Chemistry C 118 [8]: 4207-4212 (2014).

6. A. Debelle, M. Backman, L. Thomé, K. Nordlund, F. Djurabekova, W. J. Weber, I. Monnet, O. H. Pakarinen, F. Garrido, F. Paumier, Swift heavy ion induced recrystallization in cubic silicon carbide: New insights from designed experiments and MD simulations, Nucl. Instrum. and Methods in Physics Research B 326: 326-331 (2014).

7. K. Jin, H. Y. Xiao, Y. Zhang, and W. J. Weber, Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study, Appl. Phys. Letters 104 [20]: 203106 (2014).

8. Y. Zhang, D. S. Aidhy, T. Varga, S. Moll, P. D. Edmondson, F. Namavar, K. Jin, C. N. Ostrouchov, and W. J. Weber, The effect of electronic energy loss on irradiation-induced grain growth in nanocrystalline oxides, Phys. Chem. Chem. Phys. 16 [17]: 8051-8059 (2014).

9. B. Liu, H. Y. Xiao, Y. Zhang, D. S. Aidhy, and W. J. Weber, Investigation of oxygen point defects in cubic ZrO2 by density functional theory, Computation Materials Science 92: 22-27 (2014).

10. B. Liu, V. R. Cooper, H. Xu, H. Y. Xiao, Y. Zhang, and W. J. Weber, Composition dependent intrinsic defect structures in SrTiO3, Phys. Chem. Chem. Phys. 16 [29]: 15590-15596 (2014).

11. D. S. Aidhy, Y. Zhang, and W. J. Weber, A fast grain-growth mechanism revealed in nanocrystalline ceramic-oxides, Scripta Materialia 83: 9-12 (2014).

12. D. S. Aidhy, Y. Zhang, and W. J. Weber, (001) SrTiO3 \| (001) MgO interface and oxygen-vacancy stability from first-principles calculations, ACS Appl. Mater. Interfaces (2014) in press. DOI: 10/1021/am504306t

Wei, Suhuai

(1) J. Kang and S.-H. Wei, Tunable Anderson localization in hydrogenated graphene based on the electric field effect, Phys. Rev. Lett. 111, 216801 (2013).

(2) W. E. McMahon, J. Kang, R. M. France, A. G. Norman, D. J. Friedman, and S.-H. Wei, Ordering- enhanced dislocation glide in III-V alloys, J. Appl. Phys. 114, 203506 (2013).

(3) B. Huang, S. Chen, H. Deng, L.-W. Wang, M. A. Contreras, R. Noufi, and S.-H. Wei, Origin of reduced efficiency in Cu(In,Ga)Se2 solar cells with high Ga concentration: Structure separation vs. intrinsic defects, IEEE J. Photovoltaics 4, 477 (2014).

(4) W.-J. Yin, Y. Wu, S.-H. Wei, R. Noufi, M. M. Al-Jassim, and Y. Yan, Engineering grain boundaries in Cu2ZnSnSe4 for better cell performance: A first-principle study, Adv. Energy Mater. 4, 1300712 (2014).

(5) I. Garcia, J. F. Geisz, R. M. France, J. Kang, S.-H. Wei, M. Ochoa, and D. J. Friedman, Metamorphic Ga0.75In0.25As/GaAs0.75Sb0.25 tunnel junctions grown on GaAs substrates, J. Appl. Phys. 116, 074508 (2014).

(6) B. Huang, H.-X. Deng, H. Lee, M. Yoon, B. G. Sumpter, F. Liu, S. C. Smith, and S.-H. Wei, Exceptional optoelectronic properties of hydrogenated bilayer silicone, Phys. Rev. X 4, 021029 (2014).

(7) J. Ma, H.-X. Deng, J.-W. Luo, and S.-H. Wei, Origin of the failed ensemble averaged rule for the band gaps of the disordered nonisovalent semiconductor alloys, Phys. Rev. B 90, 115201 (2014).

(8) S. G. Choi, S.-Y. Hwang, J. Li, C. Persson, Y. D. Kim, S.-H. Wei, and I. L. Repins, Temperature dependent band-gap energy for Cu2ZnSnSe4 determined by spectroscopic ellipsometry, Solar Energy Mater. & Solar Cells, DOI: 10.1016/j.solmat.2014.07.039.

(9) C. Wang, S. Chen, J.-H. Yang, L. Lang, H. J. Xiang, X.-G. Gong, A. Walsh, and S.-H. Wei, Design of I2- II-IV-VI4 semiconductors through element-substitution: The thermodynamic stability limit and chemical trend, Chem. Mater. 26, 3411 (2014).

Weinstein, Harel

1. How the dynamic properties and functional mechanisms of GPCRs are modulated by their coupling to the membrane environment. Mondal S, Khelashvili G, Johner N, Weinstein H. Adv Exp Med Biol 2013, 796:55-74.

2. N-body Information Theory (NbIT) Analysis of Rigid-Body Dynamics in Intracellular Loop 2 of the 5-HT2A Receptor LeVine MV, Perez-Aguilar JM, Weinstein H. Proceedings IWBBIO 2014, 1190-1201.

3. The second sodium site in the dopamine transporter controls cation permeation and is regulated by chloride. Borre L, Andreassen TF, Shi L, Weinstein H, Gether U. J Biol Chem 2014 Sep 12;289(37):25764-73. doi: 10.1074/jbc.M114.574269

4. Missense dopamine transporter mutations associate with adult parkinsonism and ADHD. Hansen FH, Skj?rringe T, Yasmeen S, Arends NV, Sahai MA, Erreger K, Andreassen TF, Holy M, Hamilton PJ, Neergheen V, Karlsborg M, Newman AH, Pope S, Heales SJ, Friberg L, Law I, Pinborg LH, Sitte HH, Loland C, Shi L, Weinstein H, Galli A, Hjermind LE, M?ller LB, Gether U. J Clin Invest 2014 Jul 1;124(7):3107-20

5. Not just an oil slick: how the energetics of protein-membrane interactions impacts the function and organization of transmembrane proteins. Mondal S, Khelashvili G, Weinstein H. Biophys J 2014, 106:2305?2316.

6. PIP2 regulates psychostimulant behaviors through its interaction with a membrane protein. Hamilton PJ, Belovich AN, Khelashvili G, Saunders C, Erreger K, Javitch JA, Sitte HH, Weinstein H, Matthies HJ, Galli A. Nat Chem Biol. 2014 Jul;10(7):582-9.

7. NbIT--a new information theory-based analysis of allosteric mechanisms reveals residues that underlie function in the leucine transporter LeuT. LeVine MV, Weinstein H. PLoS Comput Biol. 2014 May 1;10(5):e1003603.

8. Conformational dynamics of ligand-dependent alternating access in LeuT. Kazmier K, Sharma S, Quick M, Islam SM, Roux B, Weinstein H, Javitch JA, McHaourab HS. Nat Struct Mol Biol. 2014 May;21(5):472-9.

9. Conformational changes in dopamine transporter intracellular regions upon cocaine binding and dopamine translocation. Dehnes Y, Shan J, Beuming T, Shi L, Weinstein H, Javitch JA. Neurochem Int. 2014 Jul;73:4-15.

Pingel, N. M., Stanimirovi;, S., Peek, J. E. G., Lee, M.-Y., Lazarian, A., Burkhart, B., Begum, A., Douglas, K. A., Heiles, C., Gibson, S. J., Grcevich, J., Korpela, E. J., Lawrence, A., Murray, C., Putman, M. E., and Saul, D., Characterizing the Turbulent Properties of the Starless Molecular Cloud MBM 16, Astrophys. J. 779, 36 (Dec. 2013).

Werthimer, Dan

Von Korff, J., P. Demorest, E. Heien, E. Korpela, D. Werthimer, J. Cobb, M. Lebofsky, D. Anderson, B. Bankay, and A. Siemion. "Astropulse: A Search for Microsecond Transient Radio Signals Using Distributed Computing. I. Methodology." The Astrophysical Journal 767, no. 1 (2013): 40.

Pober, J. C., Liu, A., Dillon, J. S., Aguirre, J. E., Bowman, J. D., Bradley, R. F., ... & Werthimer, D. J. (2014). What Next-Generation 21 cm Power Spectrum Measurements Can Teach Us About the Epoch of Reionization. The Astrophysical Journal, 782(2), 66.

Siemion, A. P., Demorest, P., Korpela, E., Maddalena, R. J., Werthimer, D., Cobb, J., ... & Tarter, J. (2013). A 1.1-1.9 GHz SETI Survey of the Kepler Field. I. A Search for Narrow-band Emission from Select Targets. The Astrophysical Journal, 767(1), 94.

Korpela, E. J., Siemion, A. V. P., Werthimer, D., Korff, J. V., Gautham, A., Cobb, J., ... & Wright, S. (2014, March). SETI Programs at the University of California, Berkeley. In Search for Life Beyond the Solar System. Exoplanets, Biosignatures & Instruments (Vol. 1).

Wright, S. A., Werthimer, D., Treffers, R. R., Maire, J., Marcy, G. W., Stone, R. P., ... & Siemion, A. (2014, July). A near-infrared SETI experiment: instrument overview. In SPIE Astronomical Telescopes+ Instrumentation (pp. 91470J-91470J). International Society for Optics and Photonics.

Maire, J., Wright, S. A., Werthimer, D., Treffers, R. R., Marcy, G. W., Stone, R. P., ... & Siemion, A. (2014, July). A near-infrared SETI experiment: probability distribution of false coincidences. In SPIE Astronomical Telescopes+ Instrumentation (pp. 91474K-91474K). International Society for Optics and Photonics.

Kocz, J., Greenhill, L. J., Barsdell, B. R., Bernardi, G., Jameson, A., Clark, M. A., ... & Werthimer, D. (2014). A SCALABLE HYBRID FPGA/GPU FX CORRELATOR. Journal of Astronomical Instrumentation, 3(01).

Chennamangalam, J., Siemion, A. P., Lorimer, D. R., & Werthimer, D. (2015). Jumping the energetics queue: Modulation of pulsar signals by extraterrestrial civilizations. New Astronomy (2015), pp. 245-249

Whangbo, Myung

M. Bykov, J. Zhang, A. Schoenleber, A. Woelfel, S. I. Ali, S. van Smaalen, R. Glaum, H.-J. Koo, M.-H. Whangbo, P. G. Reuvekamp, J. M. Law, C. Hoch and R. K. Kremer, Spin-Peierls distortions in TiPO4, Phys. Rev. B, 88, 184420 (2013).

H.-J. Koo and M.-H. Whangbo, Density functional investigation of why Ba2BiFeS5 and Ba2SbFeS5 differ in their magnetic properties, J. Mag. Mag. Mater. 360, 152 (2014).

C. Lee, J. Kang, J. S. Hong, J. H. Shim and M.-H. Whangbo, Analysis of the difference between the pyroxenes LiFeSi2O6 and LiFeGe2O6 in their spin order, spin orientation and ferrotoroidal order, Chem. Mater. 26, 1745 (2014).

J. M. Law, H.-J. Koo, M.-H. Whangbo, E. Bruecher, V. Pomjakushin and R. K. Kremer, Strongly correlated one-dimensional magnetic behavior of NiTa2O6, Phys. Rev. B 89, 014423 (2014).

K. Caslin, R. K. Kremer, F. S. Razavi, A. Schulz, A. Munoz, F. Pertlik, J. Liu, M.-H. Whangbo and J. M. Law, Characterization of the spin-1/2 linear-chain ferromagnet CuAs2O4, Phys. Rev. B, 89, 014412 (2014).

H.-J. Koo and M.-H. Whangbo, Spin exchange and magnetic dipole- dipole interactions leading to the magnetic superstructures of MAs2O6 (M = Mn, Co, Ni), Inorg. Chem. 53, 3812 (2014).

S. C. Hu, M. Johnsson, J. M. Law, J. L. Bettis, Jr., M.-H. Whangbo and R. K. Kremer, Crystal Structure and Magnetic Properties of FeSeO3F- Alternating Antiferromagnetic S=5/2 chains, Inorg. Chem. 53, 4250 (2014).

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., in press.

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., in press.

White, Martin

Reid, Beth A., Seo, Hee-Jong, Leauthaud, Alexie, Tinker, Jeremy L., & 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, 2014

Lee, Khee-Gan, Hennawi, Joseph F., White, Martin, Croft, Rupert A. C., & Ozbek, Melih, Observational Requirements for Lyα Forest Tomographic Mapping of Large-scale Structure at z ~ 2, The Astrophysical Journal, 788, 2014

Cohn, J. D. & White, Martin, Using large galaxy surveys to distinguish z ≃ 0.5 quiescent galaxy models, Monthly Notices of the Royal Astronomical Society, 440, 1729, 2014

White, Martin, The Zel'dovich approximation, Monthly Notices of the Royal Astronomical Society, 439, 3640, 2014

Samushia, Lado, Reid, Beth A., White, Martin, Percival, Will J., Cuesta, Antonio J., Zhao, Gong-Bo, Ross, Ashley J., Manera, Marc, Aubourg, Éric, Beutler, Florian, Brinkmann, Jon, Brownstein, Joel R., Dawson, Kyle S., Eisenstein, Daniel J., Ho, Shirley, Honscheid, Klaus, Maraston, Claudia, Montesano, Francesco, Nichol, Robert C., Roe, Natalie A., Ross, Nicholas P., Sánchez, Ariel G., Schlegel, David J., Schneider, Donald P., Streblyanska, Alina, Thomas, Daniel, Tinker, Jeremy L., Wake, David A., Weaver, Benjamin A., & Zehavi, Idit, The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: measuring growth rate and geometry with anisotropic clustering, Monthly Notices of the Royal Astronomical Society, 439, 3519, 2014

White, Martin, Tinker, Jeremy L., & McBride, Cameron K., Mock galaxy catalogues using the quick particle mesh method, Monthly Notices of the Royal Astronomical Society, 437, 2606, 2014

Wang, Lile, Reid, Beth, & White, Martin, An analytic model for redshift-space distortions, Monthly Notices of the Royal Astronomical Society, 437, 599, 2014

Shen, Yue, McBride, Cameron K., White, Martin, Zheng, Zheng, Myers, Adam D., Guo, Hong, Kirkpatrick, Jessica A., Padmanabhan, Nikhil, Parejko, John K., Ross, Nicholas P., Schlegel, David J., Schneider, Donald P., Streblyanska, Alina, Swanson, Molly E. C., Zehavi, Idit, Pan, Kaike, Bizyaev, Dmitry, Brewington, Howard, Ebelke, Garrett, Malanushenko, Viktor, Malanushenko, Elena, Oravetz, Daniel, Simmons, Audrey, & Snedden, Stephanie, Cross-correlation of SDSS DR7 Quasars and DR10 BOSS Galaxies: The Weak Luminosity Dependence of Quasar Clustering at z ~ 0.5, The Astrophysical Journal, 778, 2013

Rorai, Alberto, Hennawi, Joseph F., & White, Martin, A New Method to Directly Measure the Jeans Scale of the Intergalactic Medium Using Close Quasar Pairs, The Astrophysical Journal, 775, 2013

McGreer, Ian D., Jiang, Linhua, Fan, Xiaohui, Richards, Gordon T., Strauss, Michael A., Ross, Nicholas P., White, Martin, Shen, Yue, Schneider, Donald P., Myers, Adam D., Brandt, W. Niel, DeGraf, Colin, Glikman, Eilat, Ge, Jian, & Streblyanska, Alina, The z = 5 Quasar Luminosity Function from SDSS Stripe 82, The Astrophysical Journal, 768, 2013

Whitelam, Stephen

Selective nucleation in porous media, L.O. Hedges and S. Whitelam*, Soft Matter, 9, 41, 9763 (2013) (Journal cover)

Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface, T. K. Haxton, H. Zhou, I. Tamblyn, D. Eom, Z. Hu, J.B. Neaton, T. Heinz*, S. Whitelam*, Phys. Rev. Lett. 111, 265701 (2013)

Development and use of an atomistic CHARMM-based forcefield for peptoid simulation, D.T. Mirijanian, R.V. Mannige, R.Z. Zuckermann, S. Whitelam*, J. Computational Chemistry, 35, 5, 360 (2014) (Journal cover)

Common physical framework explains phase behavior and dynamics of atomic, molecular and polymeric network-formers , S. Whitelam*, I. Tamblyn*, T.K. Haxton, M.B. Wieland, N.R. Champness, J.P. Garrahan and P.H. Beton*, Phys. Rev. X 4, 011044 (2014)

Self-assembly at a nonequilibrium critical point, S. Whitelam*, L.O. Hedges and J.D. Schmit, Phys. Rev. Lett. 112, 155504 (2014)

Growth of equilibrium structures built from a large number of distinct component types, L.O. Hedge, R.V. Mannige and S. Whitelam* Soft Matter, Advance Article (2014) (Journal cover)

Wippermann, Stefan

S. Wippermann, M. Vörös, A. Gali, G. Zimanyi, F. Gygi, G. Galli, «Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS» Phys. Rev. Lett. 112, 106801 (2014), featured on PRL cover: http://journals.aps.org/prl/covers/112/10

M. Vörös, S. Wippermann, B. Somogyi, A. Gali, D. Rocca, G. Zimanyi, G. Galli, «Germanium nanoparticles with non-diamond core structures for solar energy conversion» J. Mat. Chem. A 2, 9820 (2014)

Wirth, Brian

L. Hu, K.D. Hammond, B.D. Wirth and D. Maroudas, Dynamics of Small Mobile Helium Clusters Near Tungsten Surfaces, Surface Science 626 (2014) 21-25.

L. Hu, K.D. Hammond, B.D. Wirth, and D. Maroudas, Interactions of mobile helium clusters with surfaces and grain boundaries of plasma-exposed tungsten, Journal of Applied Physics 115 (2014) 173512 (8 pages)

F. Sefta, N. Juslin and B.D. Wirth, Helium bubble bursting in tungsten, Journal of Applied Physics 113 (2013) 243518 (9 pages)

N. Juslin and B.D. Wirth, Molecular dynamics simulation of the effect of sub-surface helium bubbles on hydrogen retention in tungsten, Journal of Nuclear Materials 438 (2013) 1221-1223.

Wirth, Brian

Wolf, Michael

Michael M. Wolf and Benjamin A. Miller, "Detecting anomalies in very large graphs," The Sixth SIAM Workshop on Combinatorial Scientific Computing Proceedings.

Michael M. Wolf and Benjamin A. Miller: Sparse Matrix Partitioning for Parallel Eigenanalysis of Large Static and Dynamic Graphs, to appear 2014 IEEE HPEC Proc.

Wolverton, Christopher

- James E Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig, C Wolverton, "Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)" JOM 65 (2013) 1501-1509. (Highlighted on the cover of Issue 11 in vol 65 of JOM, as well as on the DOE Office of Science website: http://science.energy.gov/discovery-and-innovation/stories/2014/127050/)

- Yongsheng Zhang, Vidvuds Ozolins, Donald Morelli, C Wolverton, "Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu-Sb-Se System", Chemistry of Materials 26 (2014) 3427-3435.

- Muratahan Aykol, C Wolverton, "Local environment dependent GGA+U method for accurate thermochemistry of transition metal compounds" Physical Review B 90

(2014) 115105.

Woodruff, Simon

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

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

Zingale, Michael

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., 2014, "Monte Carlo Radiation Hydrodynamics with Implicit Methods", arXiv:1404.4652, submitted to Astrophysical Journal

"Two-Dimensional Core-Collapse Supernova Models with Multi-Dimensional Transport," (J. Dolence, A. Burrows, & W. Zhang), Astrophys. J., 2014, in press (arXiv:1403.6115).

``The Dominance of Neutrino-Driven Convection in Core-Collapse Supernovae," (J.W. Murphy, J.C. Dolence, & A. Burrows), Astrophys. J., 771, 52, 2013 (arXiv:1205.3491).

"CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics," (W. Zhang, L. Howell, A. Almgren, A. Burrows, J. Dolence, & J. Bell), Astrophys. J. Suppl., 204, 7-33, 2013 (arXiv:1207.3845).

"Dimensional Dependence of the Hydrodynamics of Core-Collapse Supernovae," (J. Dolence, A. Burrows, J. Murphy, & J. Nordhaus), Astrophys. J., 765, 110, 2013 (arXiv:1210.5241).

"Perspectives on Core-Collapse Supernova Theory," (Adam Burrows), Rev. Mod. Phys., 85, 245, 2013 (arXiv:1210.4921) (cover article).

"Transport Equations for Oscillating Neutrinos," (Y. Zhang & A. Burrows), Phys. Rev. D 88, 105009, 2013 (arXiv:1310.2164).

Wu, Jianzhong

1."A new exchange-correlation functional free of delocalization and static correlation errors", Y. Liu and J. Wu, Phys. Chem. Chem. Phys., DOI: 10.1039/c4cp01987c, 2014.

2."Structure and thermodynamic properties of uniform electron gas with relativistic effects", Y. Liu and J. Wu, Physical Review E, in revision, 2014.

3."An Improved Classical Mapping Method for Homogeneous Electron Gas at Finite Temperature", Y. Liu and J. Wu, Journal of Chemical Physics, submitted, 2014.

4. "A bridge-functional-based classical mapping method for predicting the correlation functions of uniform electron gases at finite temperature", Y. Liu and J. Wu, Journal of Chemical Physics, 140, 084103, 2014.

5."Long-range angular correlations in liquid water", Y. Liu and J. Wu, The Journal of Chemical Physics, 139 (4), 041103, 2013.

6."Microscopic insights into the electrochemical behavior of non-aqueous electrolytes in supercapacitors", D. E. Jiang and J. Wu, The Journal of Physical Chemistry Letters, 4, 1260â1267, 2013 (Invited).

7. "A new molecular density functional theory for water: Application to solvation of amino-acid side chains", Y. Liu, S. Zhao, and J. Wu, Journal of Chemical Theory and Computation, 3(9), 1896â1908, 2013.

8. "The tail effect on the shape of an electrical double layer differential capacitance curve", D. Henderson, S. Lamperski, L. B. Bhuiyany, J. Wu, Journal of Chemical Physics, 138, 144704, 2013.

9. "Site-site direct correlation functions for three popular models of liquid water", S. Zhao, Y. Liu, H. L. Liu, and J. Wu, Journal of Chemical Physics, 139, 064509, 2013.

10."Density functional methods for fast screening of metal-organic frameworks for hydrogen storage", J. Fu, Y. Liu, Y. Tian, J. Wu, The Journal of Physical Chemistry C, in press, 2014.

11."Influence of anisotropic ion shape on structure and capacitance of an electric double layer. A Monte Carlo and density functional study", S. Lamperski, M. Kaja, L. Bhuiyan, J. Wu, and D. Henderson, The Journal of Chemical Physics, 139, 054703, 2013.

12."High-throughput prediction of the hydration free energies of small molecules from a classical density functional theory", Y. Liu, J. Fu and J. Wu, The Journal of Physical Chemistry Letters, 4, 3687â3691, 2013.

13."Revisiting density functionals for ionic distributions in electric double layers", J. Jiang, D. Cao, D. Henderson, and J. Wu, Journal of Chemical Physics, 140, 044714, 2014.

14. "A contact-corrected density functional theory for electrolytes at an interface", J. Jiang, D. Cao, D. Henderson, and J. Wu, Phys. Chem. Chem. Phys., 16, 3934, 2014.

15."Fast prediction of hydration free energies for SAMPL4 blind test from a classical density functional theory", The Journal of Computer-Aided Molecular Design, 28:299�304, 2014.

16."Molecular density functional theory for multiscale modeling of hydration free energy", J. Fu, Y. Liu, J. Wu, Chemical Engineering Science, submitted, 2014.

17. "A liquid-state theory for electron correlation functions and thermodynamics", S. Zhao, P. Feng, and J. Wu, Chemical Physics Letters, 556, 336�340, 2013.

18. "Morphological control and growth mechanism of branched titanium dioxide nanowires", D. Li, F. Soberanis, J. Fu, J. Wu, and D. Kisailus, Crystal Growth & Design, 13 (2), 422-428, 2013.

Wu, John (Kesheng)

1. Parallel Data Analysis Directly on Scientific File Formats. S Blanas, K Wu, S Byna, B Dong, A Shoshani. SIGMOD 2014.

2. Hello ADIOS: the challenges and lessons of developing leadership class I/O frameworks. Q Liu, J Logan, Y Tian, H Abbasi, N Podhorszki, JY Choi, S Klasky, et al. Concurrency and Computation: Practice and Experience 26 (7), 1453-14733. Parameter Analysis of the VPIN (Volume synchronized Probability of Informed Trading) Metric. JH Song, K Wu, HD Simon. In Quantitative Financial Risk Management: Theory and Practice. 2014.

4. Exploring Irregular Time Series Through Non-Uniform Fourier Transform. JH Song, M Lopez de Prado, HD Simon, K Wu. 2014.

5. SDS: a framework for scientific data services. B Dong, S Byna, K Wu.

Proceedings of the 8th Parallel Data Storage Workshop, 27-32. 2013.

6. Fast Change Point Detection for electricity market analysis W Gu, J Choi, M Gu, H Simon, K Wu. Big Data, 2013 IEEE International Conference on, 50-57. 2013

7. Expediting scientific data analysis with reorganization of data. B Dong, S Byna, K Wu. Cluster Computing (CLUSTER), 2013 IEEE International Conference on, 1-8. 2013

8. Accelerating gene context analysis using bitmaps. A Romosan, A Shoshani, K Wu, V Markowitz, K Mavrommatis. SSDBM 2013.

9. Optimizing fastquery performance on lustre file system. KW Lin, S Byna, J Chou, K Wu. SSDBM. 2013.

Wu, Ruqian

J. Hu and R.Q. Wu, "Control of the Magnetism and Magnetic Anisotropy of a Single-Molecule Magnet with an Electric Field", Phys. Rev. Lett. 110, 097202 (2013).

L. Lang, C.D. Dong, G.H. Chen, J.H. Yang，X. Gu， H.J. Xiang, R.Q. Wu, and X.G. Gong, Self-Stopping Effect of Lithium Penetration into Silicon Nanowires, NanoScale, 5, 12394 (2013).

J. Karel, Y.N. Zhang, C. Bordel, K.H. Stone, T.Y. Chen, C.A. Jenkins, D. J. Smith, J. Hu, R. Q. Wu, S.M. Heald, J.B. Kortright and F. Hellman, Enhanced Magnetism in Amorphous FexSi1-x Thin Films, Matter. Res. Exp. 1, 026102 (2014).

P. V. Ong, N. Kioussis, P. K. Amiri, J. G Alzate, K. L. Wang, G.P. Carman, J. Hu and R.Q. Wu, Electric field control and effect of Pd capping on magnetocrystalline anisotropy in FePd thin films: A first-principles study, Phy. Rev. B 89, 094422 (2014).

J. Hu and R.Q. Wu, Giant magnetic anisotropy of transition-metal dimers on defected graphene, Nano. Lett, 14, 1853 (2014).

L. Ma, J. Hu, M. Costa, Z. Shi, J. Li, X. G. Xu, Y. Jiang, G. Y. Guo, R. Q. Wu, and S. M. Zhou, Magneto- optical Kerr effect in L10 FePdPt ternary alloys: Experiments and first-principles calculations, J. Appl. Phys. 115, 183903 (2014).

Wu, Xifan

Robert A. DiStasio Jr.1, Biswajit Santra, Zhaofeng Li, Xifan Wu and Roberto Car, The individual and collective effects of exact exchange and dispersion, J. Chem. Phys., 141, 084502 (2014).

Robert A. DiStasio Jr.1, Biswajit Santra, Zhaofeng Li, Xifan Wu and Roberto Car, The individual and collective effects of exact exchange and dispersion, J. Chem. Phys., 141, 084502 (2014).

Hongwei Wang, Igor V. Solovyev, Wenbin Wang, Xiao Wang, Philip J. Ryan, David J. Keavney, Jong-Woo Kim, Thomas Z. Ward, Leyi Zhu, Jian Shen, X. M. Cheng, Lixin He, Xiaoshan Xu, and Xifan Wu, Structural and electronic origin of the magnetic structures in hexagonal LuFeO3, Physical Review B, 90, 014436 (2014).

Wu, Zhigang

1.Marc Dvorak and Zhigang Wu, Geomatrically induced transitions between semimetal and semiconductor in graphene, Phys. Rev. B 90, 115415 (2014).

2.Huashan Li, Tianlei Zhou, Zhigang Wu, Alan Sellinger and Mark T. Lusk, Tailoring the optical gap of silicon quantum dots without changing their size, Phys. Chem. Chem. Phys. 16, 19275 (2014).

3.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).

4.Huashan Li, Zhigang Wu, Tianlei Zhou, Alan Sellinger, and Mark T. Lusk, Double superexchange in quantum dot mesomaterials, Energy Environ. Sci. 7, 1023 (2014).

5.Huashan Li, Zhigang Wu, and Mark T. Lusk, Dangling bond defects are the critical roadblock to efficient photoconversion in hybrid quantum dot solar cells, J. Phys. Chem. C 118, 46 (2014).

Wuebbles, Donald

Lei, H., and D. J. Wuebbles, 2013: Chemical competition in nitrate and sulfate formations and its consequence on air quality, Atmos. Environ., 80, 472-477, doi: 10.1016/j.atmosenv.2013.08.036.

Lei, H., D. Wuebbles, X.-Z. Liang, Z. Tao, S. Olsen, R. Artz, and X. Reng, 2014: Projections of atmospheric mercury levels and their effect on air quality in the United States. Atmos. Chem. Phys., 14, 783-795, doi:10.5194/acp-14-783-2014.

Lin, J., D. Pan, S. J. Davis, Y. Kuang, Q. Zhang, K. He, C. Wang, D. Streets, D. J. Wuebbles, and D. Guan, 2014: Chinas international trade and air pollution in the U.S. Proc. Nat. Acad. Sci., doi:/10.1073/pnas.1312860111.

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.

1.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)

2.E. Miliordos and S. S. Xantheas, "On the bonding nature of ozone (O3) and its sulfur-substituted analogues, SO2, OS2, and S3: Correlation between their biradical character and molecular properties" Journal of the American Chemical Society 136, 2808 (2014)

3.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+". Hot article for the week Oct 22, 2013 (http://blogs.rsc.org/cp/2013/10/22/this-weeks-hot- articles-11/). Highlighted in NERSC?s web page, June 2014, http://www.nersc.gov/news-publications/news/science-news/2014/thirsty-metals-key-to-longer-battery-lifetimes/. Highlighted in DOE's Pulse (Science and Technology Highlights from the DOE National Laboratories, no. 417, 7 July 2014 http://web.ornl.gov/info/news/pulse/no417/story1.shtml. reported in Science Springs, July 7 2014 http://sciencesprings.wordpress.com/2014/07/07/from-doe-pulse-satisfying-metals-thirst-vital-for-high-capacity-batteries/, Communication to the Editor, Physical Chemistry Chemical Physics 16, 6886 (2014). Journal cover

4.A. E. Vasdekis, M. J. Wilkins, J. W. Grate, R. T. Kelly, A. Konopka, S. S. Xantheas, T.-M. Chang "Solvent Immersion Imprint Lithography" Lab on a Chip 14, 2072 (2014)

5.T. Yoshida, W. A. Farone and S. S. Xantheas, "Isomers and conformational barriers of gas phase nicotine, nornicotine and their protonated forms", James L. Skinner special issue (invited), Journal of Physical Chemistry B 118, 8273 (2014)

6.J. C. Werhahn, D. Akase and S. S. Xantheas, "Universal Scaling of Potential Energy Functions describing Intermolecular Interactions: II. The halide- and alkali metal-water interactions", Journal of Chemical Physics 141, 064118 (2014)

7.E. Miliordos, E. Apr?nd 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)

8.C. C. Pradzynski, C. W. Dierking, F. Zurheide, R. M. Forck, T. Zeuch, U. Buck and S. S. Xantheas, "Infrared detection of a fully coordinated water molecule in a (H2O)20 cluster: The smallest drop of water" Communication to the Editor, Physical Chemistry Chemical Physics (in press 2014)

1. M.C. Patterson, B.F. Habenicht, R.L. Kurtz, L. Liu, Y. Xu, and P.T. Sprunger, "Formation and stability of dense arrays of Au nanoclusters on hexagonal boron nitride/Rh(111)," Physical Review B, 89 (2014) 205423. http://link.aps.org/doi/10.1103/PhysRevB.89.205423

2. B.F. Habenicht, D. Teng, L. Semidey-Flecha, D.S. Sholl, and Y. Xu, "Adsorption and diffusion of 4d and 5d metal adatoms on graphene moiré/Ru(0001) and the implications for cluster nucleation," Topics in Catalysis, 57 (2014) 69-79. http://dx.doi.org/10.1007/s11244-013-0163-6Yakobson, Boris

V. I. Artyukhov, E. S. Penev, B. I. Yakobson, Why nanotubes grow chiral, Nature Communications 5, 4892

Y. Liu, F. Xu, Z. Zhang, E. S. Penev, B. I. Yakobson, Two-Dimensional Mono- Elemental Semiconductor with Electronically Inactive Defects: The Case of Phosphorus, Nano Letters DOI: 10.1021/nl5021393 (2014)

Z. Zhang, Y. Yang, B. I. Yakobson, Grain boundaries in hybrid two- dimensional materials, Journal of the Mechanics and Physics of Solids 70, 62 (2014)

[journal cover] Y. Hao ... Y. Liu ... B. I. Yakobson ... R. S. Ruoff, The Role of Surface Oxygen in the Growth of Large Single-Crystal Graphene on Copper, Science 8, 720 (2013)

Yan, Yanfa

1.W.-J. Yin, T. Shi, and Yanfa Yan, Unique properties of halide perovskite solar cell materials, Adv Mater 26, 4653-4658 (2014).

2.C. Li, Y. Wu, J. Poplawsky, T. J. Pennycook, N. Paudel, W. Yin, S. J. Haigh, M. P. Oxley, A. R. Lupini, M. Al-Jassim, S. J. Pennycook, and Yanfa Yan, Grain-Boundary-Enhanced Carrier Collection in CdTe Solar Cells, Phys. Rev. Lett. 112, 156103 (2014).

3.W.-J. Yin, T. Shi, and Y. Yan, Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber, Appl. Phys. Lett. 104, 063903 (2014).

4.L. Li, Z. Gan, M.R. McCartney, H. Liang, H. Yu, W.-J. Yin, Y. Yan, Y. Gao, J. Wang, and D.J. Smith, Determination of polarization-fields across polytype interfaces in InAs nanopillars, Adv. Mater. 26, 1052 (2014).

5.W.-J. Yin, L.L. Dai, L. Zhang, R. Yang, L.W. Li, T. Guo, and Y. Yan, Stability, transparency, and conductivity of MgxZn1-xO and CdxZn1-xO: Designing optimum transparency conductive oxides, J. Appl. Phys. 115, 023707 (2014).

6.W.-J. Yin, Y. Wu, S.-H. Wei, R. Noufi, M.M. Al-Jassim, and Y. Yan, Engineering grain boundaries in Cu2ZnSnSe4 for better cell performance: A first principles Study, Adv. Energy Mater. 4, 1300712 (2014).

7.T. Shi, W.-J. Yin, M. Al-Jassim, and Yanfa Yan Structural, electronic, and optical properties of Cu3- V-VI4 compound semiconductors, Appl. Phys. Lett. 103, 152105 (2013).

8. W.-J. Yin, H. Chen, T. Shi, S.-H. Wei, Y. Yan, "Single-crysta-like electrical properties in polycrystal

halide perovskite: The benign topological defects," to be submitted

9. T. Shi, W.-J. Yin, and Y. Yan, "Prediction for p-type perovskite materials," J. Physical Chemistry C (submitted)

Yang, Chao

1. L. Lin, G. Huhs, A. Garcia and C. Yang, SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization J. Phys. Condens. Matter 26, 305503, 2014.

2. H. M. Aktulga, C. Haine, L. Lin, E. Ng and C. Yang, Parallel eigenvalue calculation based on multiple shift-invert Lanczos and contour integral based spectral projection method (with ), Parallel Comput. 40, 195, 2014

Yang, Li

Yang, Shizhong

Yelick, Katherine

[1]Evangelos Georganas, Aydın Buluc, Jarrod Chapman, Leonid Oliker, Daniel Rokhsar and Katherine Yelick, "Parallel De Bruijn Graph Construction and Traversal for De Novo Genome Assembly". 26th ACM/IEEE International Conference on High Performance Computing, Networking, Storage and Analysis (SC 2014), New Orleans, LA, USA, November 2014.

[2]Penporn Koanantakool and Katherine Yelick; A Computation- And Communication-Optimal Parallel Direct 3-Body Algorithm, 26th ACM/IEEE Supercomputing Conference (SC 2014), New Orleans, LA, USA, November 2014. (to appear)

[3]Amir Kamil, Yili Zheng, and Katherine Yelick. "A Local-View Array Library for Partitioned Global Address Space C++ Programs," ACM SIGPLAN International Workshop on Libraries, Languages, and Compilers for Array Programming, Edinburgh, United Kingdom, June 2014.

[4]Yili Zheng, Amir Kamil, Michael B. Driscoll, Hongzhang Shan, Katherine Yelick, "UPC++: A PGAS Extension for C++," International Parallel and Distributed Processing Symposium (IPDPS), May 2014.

[5] Chaoran Yang, Wesley Bland, John Mellor-Crummey, and Pavan Balaji. "Portable, MPI-interoperable Coarray Fortran." In Proceedings of the 19th ACM SIGPLAN symposium on Principles and practice of parallel programming (PPoPP '14). ACM, New York, NY, USA, 81-92. January 2014.

[6]Amir Kamil and Katherine Yelick, "Hierarchical Computation in the SPMD Programming Model." The 26th International Workshop on Languages and Compilers for Parallel Computing, San Jose, California, September 2013. DOI=10.1145/2555243.2555270 http://doi.acm.org/10.1145/2555243.2555270

[7]Yili Zheng, Amir Kamil, Michael B. Driscoll, H. Shan, Katherine Yelick. UPC++: A PGAS Extension for C++. The 28th IEEE International Parallel & Distributed Processing Symposium (IPDPS), 2014.

Yeung, Pui-kuen

 

P.K. Yeung and K.R. Sreenivasan (2014) Direct numerical simulation of turbulent mixing at very low Schmidt number with a uniform mean gradient. Physics of Fluids Vol 26, 015107 (January 2014)

K.P. Iyer and P.K. Yeung (2014) Structure functions and applicability of Yaglom's relation in passive-scalar turbulent mixing at low Schmidt numbers with uniform mean gradient. Physics of Fluids Vol 26, 085107 (August 2014)

Yoon, Mina

1.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 (2014, Nat. Comm., accepted).

2.C. Park, G. A. Rojas, S. Jeon, S. J. Kelly, S. Smith, B. G. Sumpter, M. Yoon, P. Maksymovych, Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces (2014, Phys. Rev. B, accepted).

3.X. Li, M.-W. Lin, A. A. Puretzky, J. C. Idrobo, M. Chi, M. Yoon, C. Ma, C. M. Rouleau, I. I. Kravchenko, D. B. Geohegan, K. Xiao, Controlled Vapor Phase Growth of Single Crystalline, Two- Dimensional GaSe Crystals with High Photoresponse (2014, Scientific Report 4, 5497).

4.B. Huang et al., Unusual Optoelectronic Properties of Hydrogenated Bilayer Silicene: From Solar Absorber to Light-emitting Diode Applications, Phys. Rev. X 4, 021029 (2014).

5.P.A. Hu, J. Zhang, M. Yoon, W. Feng, P. Tan, W. Zheng, J. Liu, X. Wang, J.C. Idrobo, D.B. Geohegan, K. Xiao, Highly Sensitive Phototransistors Based on Two-Dimensional GaTe Nanosheets with Direct Bandgap (2014, Nano Research 7, 694).

6.D.B. Geohegan, A.A. Puretzky, M. Yoon, G. Eres, C. Rouleau, K. Xiao, J. Jackson, J. Readle, M. Regmi, N. Thonnard, G. Duscher, M. Chisholm, K. More, Laser Interactions for the Synthesis and In Situ Diagnostics of Nanomaterials, book chapter of Lasers in Materials Science, Springer International Publishing Switzerland (2014).

7. P. Ganesh, J. Kim, 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 (2014, J. Chem. Theo. And Comp., accepted).

8.Hybrid density functional theory meets quasiparticle calculations: a consistent electronic structure approach" by V. Atalla, M. Yoon, F. Caruso, P. Rinke, M. Scheffler, Phys. Rev. B. 88, 165122 (2013).

1. H.-G. Yu, "Origin of anomalous electronic circular dichroism spectrum of RuPt2(tppz)2Cl2(PF6)4 in acetonitrile," J. Phys. Chem. A118, 5400(2014).

2. H.-G. Yu, "A complex guided spectral transform Lanczos method for studying quantum resonance states," J. Chem. Phys. (accepted, 2014)

Zhang, Guoping

1. Huiping Zhu, Guoping Zhang, and Xiaoshan Wu, Injection of spin polarization into Si from the heterostructure LaMnO3 /Si interface, Applied Physics Express 7, 093003 (2014).

2. G. P. Zhang, Mingqiang Gu and X. S. Wu, Ultrafast reduction in exchange inter- action by a laser pulse: Alternative path to femtomagnetism, Journal of Physics: Condensed Matter 26, 376001 (2014).

3. D. Z. Yang, M. S. Si, G. P. Zhang and D. S. Xue, Crystal momentum-dependent anisotropy of the Dirac cone in the rectangular carbon allotropes, EPL 107, 20003 (2014).

4. M. S. Si, Daqiang Gao, Dezheng Yang, Yong Peng, Z. Y. Zhang, Desheng Xue, Yushen Liu, Xiaohui Deng, and G. P. Zhang, Intrinsic ferromagnetism in hexagonal boron nitride nanosheets, J. Chem. Phys. 140, 204701 (2014).

5. M. S. Si, J. Y. Li, D. Z. Yang, D. S. Xue and G. P. Zhang, Crystal-momentum dispersion of ultrafast spin change in fcc Co, Scientific Reports 4, Article number: 5010 (2014).

Zhang, Lei

Sihyuk Choi, Seonyoung Yoo, Jiyoun Kim, Seonhye Park, Areum Jun, Sivaprakash Sengodan, Junyoung Kim, Jeeyoung Shin, Hu Young Jeong, YongMan Choi, Guntae Kim*, and Meilin Liu*, "Highly efficient and robust cathode materials for low- temperature solid oxide fuel cells: PrBa0.5Sr0.5Co2-xFexO5+ " Scientific Reports (2013) 3 : 2426 \| DOI: 10.1038/srep02426.

Massimo Malagoli, Meilin Liu, Hyeon Cheol Park, and Angelo Bongiorno*, Protons crossing triple phase boundaries based on a metal catalyst, Pd or Ni, and barium zirconate , Phys. Chem. Chem. Phys , 15 (2013) 12525-12529.

Zhang, Shengbai

[1] C. Mann, D. West, I. Miotkowski, Y. Chen, S. Zhang, C.-K. Shih, Mapping the 3D surface potential in Bi2Se3, Nature Comm. 4, 2277 (2013).

[2] M. Lucking, Y.-Y. Sun, D. West and S. Zhang, Absolute redox potential of liquid water: a first-principles theory, Chem. Sci., 2014, 5, 1216.

[3] Y. Jiang, Y. Wang, Y. Y. Zhang, Z. Zhang, W. Yuan, C. Sun, X. Wei, C. N. Brodsky, C.-K. Tsung, J. Li, X. Zhang, S. X. Mao, S. Zhang, Z. Zhang, Direct observation of Pt nanocrystal coalescence induced by electron-excitation-enhanced van der Waals interactions, Nano Research 7, 308 (2014).

[4] W. Xie, J. Bang & S.B. Zhang, Microscopic Origin for Electrically Benign Small-angle Grain Boundaries in Low-cost Semiconductors, Mater. Res. Lett. 2, 51 (2014).

[5] Wang, N, West, D, Liu, JW, Li, J, Yan, QM, Gu, BL, Zhang, SB, Duan, WH, Microscopic origin of the p-type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying, Phys. Rev. B 89, 045142 (2014).

[6] Mann, C; West, D; Miotkowski, I; Chen, YP; Zhang, SB; Shih, CK, Observation of Coulomb repulsion between Cu intercalants in CuxBi2Se3, Phys. Rev. B 89, 155312 (2014).

[7] Xin Liu, Y. Y. Sun, D. West, Xingfa Gao, and S. B. Zhang, Modulation of the Band Gap Increase in Nanocrystals by Surface Passivation, J. Phys. Chem. C, 2014, 118, 14026.

[8] Chen Y, Sun YY, Wang H, West D, Xie Y, Zhong J, Meunier V, Cohen ML, Zhang SB, Carbon kagome lattice and orbital- frustration-induced metal-insulator transition for optoelectronics, Phys Rev Lett. 113, 085501 (2014).

Zhang, Zhenyu

1. M. C. Nguyen, J. H. Choi, X. Zhao, C. Z. Wang, Z. Y. Zhang, K. M. Ho, "New Layered Structures of Cuprous Chalcogenides as Thin Film Solar Cell Materials: Cu2Te and Cu2Se", Phys. Rev. Lett. 111, 165502 (2013).

2. S. F. Li, X. J. Zhao, X. S. Xu, Y. F. Gao, Z. Y. Zhang, Stacking principle and magic sizes of transition metal nanoclusters based on generalized Wulff construction", Phys. Rev. Lett. 111, 115501 (2013).

3. S. F. Qi, H. Chen, X. H. Xu, Z. Y. Zhang, "Diluted ferromagnetic graphene by compensated n-p codoping", Carbon 61, 609 (2013).

Zheng, Linjin

1. R. Fitzpatrick, Oscillations and Waves: An Introduction, (CRC Press, 2013) ISBN: 978- 1l-4665-6608.

2. Correa, Cynthia; Horton, Wendell; Wong, H. Vernon, Edited by: Cunningham, B. A, Nonlinear Dynamics of Whistler Waves in the Magnetosphere Conference: 4th IUPAP International Conference on Women in Physics Location: Stellenbosch, SOUTH AFRICA Date: APR 05-08, 2011 WOMEN IN PHYSICS Book Series: AIP Conference Proceedings Volume: 1517 Pages: 214-214 Published: 2013.

1. Comisso, L.; Grasso, D.; Waelbroeck, F. L.; et al, PHYSICS OF PLASMAS 20, 092118 (2013).

2. Fu, X.R; Horton, W; Bespamyatnov, I. O; Rowan, W. L; Benkadda, S.; Fiore, C. L; Futatani, S.;Liao, K. T, JOURNAL OF PLASMA PHYSICS 79, 837 (2013).

3. Futatani, S.; Horton, W.; Kaladze, T. D, PHYSICS OF PLASMAS 20, 102903 (2013).

4. Hatch, D. R.; Jenko, F.; Navarro, A. Banon; et al, PHYSICAL REVIEW LETTERS 111, 175001 (2013).

6.Hazeltine, R; Mahajan, S.M., PHYSICS OF PLASMAS 20, 122107 (2013).

5. Hirota, M.; Morrison, P. J.; Ishii, Y.; et al, NUCLEAR FUSION 53, 063024 (2013).

8. Horton, W.; Goniche, M.; Peysson, Y.; et al, PHYSICS OF PLASMAS 20, 112508 (2013).

9. Ishizawa, A.; Waelbroeck, F. L, PHYSICS OF PLASMAS 20, 122301 (2013).

10. Kaladze, T. D.; Horton, W.; Kahlon, L. Z.; et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 118, 7822 (2013).

11. Kaladze, T. D.; Horton, W.; Kahlon, L. Z.; et al, PHYSICA SCRIPTA 88, 065501 (2013).

12. Kotschenreuther, M; Valanju, P; Covele, B; Mahajan, S. M, PHYSICS OF PLASMAS 20, 102507 (2013) .

13. Pueschel, M. J.; Goerler, T.; Jenko, F.; Hatch, D.R., et al, PHYSICS OF PLASMAS 20, 102308 (2013).

14. Pueschel, M. J.; Hatch, D. R.; Goerler, T.; et al, PHYSICS OF PLASMAS 20, 102301 (2013).

15. Braun, S; Asenjo, F.; Mahajan S.M., Physical Review Letters, 112, 129502 (2014).

16. Breizman, B.N., Nucl. Fusion 54, 072002 (2014) .

17. Covele, B.; Valanju, P.; Kotschenreuther, M.; Mahajan, S., Nuclear Fusion, 54, 072006 (2014).

18. Ghantous, K.; Berk, H. L.; Gorelenkov, N. N., PHYSICS OF PLASMAS 21, 032119 (2014).

19. Horton, W; Alvarado, I; Fu, X; Bekemishev, A, World Journal of Nuclear Science and Technology 4, 53 (2014).

20. Makwana, K. D.; Terry, P. W.; Pueschel, M. J.; Hatch, D.R.; et al., PHYSICAL REVIEW LETTERS 112, 095002 (2014).

21. Mamatsashvili, G. R.; Gogichaishvili, D. Z.; Chagelishvili, G. D.; Horton, W., et al., PHYSICAL REVIEW E 89, 043101 (2014).

22. McDevitt, C. J.; Tang, Xian-Zhu; Guo, Zehua; Berk, H.L., et al. , PHYSICS OF PLASMAS 21, 032708 (2014).

23. Onishchenko, O.; Pokhotelov, O.; Horton, W.; et al., ANNALES GEOPHYSICAE 32, 181 (2014).

24. Qadir, A.; Asenjo, F.; Mahajan, S.,Physica Scripta 89, 084002 (2014).

25. Tang, Xian-Zhu; McDevitt, C. J.; Guo, Zehua; Berk, H.L.; et al., PHYSICS OF PLASMAS 21, 032706 (2014).

26. Tang, Xian-Zhu; Berk, H. L.; Guo, Zehua; et al., PHYSICS OF PLASMAS 21, 032707 (2014).

27. Zhang, B; Breizman, B. N; Zheng, L. J; Berk, H. L, PHYSICS OF PLASMAS 21, 012114 (2014).

28. Covele, B.; Valanju, P.; Kotschenreuther, M.; Mahajan, S., Nucl. Fusion 54, 072006 (2014).

29. Kotschenreuther, M.; Valanju, P.; Covele, B.; Mahajan, S., Phys. Plasmas. 21, 054702 (2014).

30. Zheng, L. J.; Kotschenreuther, M.; Valanju, P., Phys. Plasmas 21, 062502 (2014).

31. Li, M.; Breizman, B. N. ; Zheng, L. J., et al.; Phys. Plasmas 21, 082505 (2014).

32. Zheng, L. J. ; and Furukawa, M., Phys. Plasmas 21, 082515 (2014).

Zhu, Ping

P. Zhu and J. Raeder, Ballooning instability-induced plasmoid formation in near-Earth plasma sheet, J. Geophys. Res. Space Physics 119, 131-141 (2014).

Multidimensional Modeling of Type I X-ray Bursts. II. Two-Dimensional Convection in a Mixed H/He Accretor, Malone, C. M., Zingale, M., Nonaka, A., Almgren, A. S., & Bell, J. B. 2014, ApJ, 788, 115

Zunger, Alex

1. Zhang, L., Luo, J., Saraiva, A., Koiller, B. & Zunger, A. Genetic design of enhanced valley splitting towards a spin qubit in silicon. Nature Communications 4, 2396 (2013).

2. Mikhaylushkin, A. S., Zhang, X. & Zunger, A. Crystal structures and metastability of carbon-boron compounds C3B and C5B. Phys. Rev. B 87, 094103 (2013).

3. Stevanovic;, V., Lany, S., Ginley, D. S., Tumas, W. & Zunger, A. Assessing capability of semiconductors to split water using ionization potentials and electron affinities only. Phys. Chem. Chem. Phys. 16, 3706 (2014).

4. Shi, Y. et al. Self-Doping and Electrical Conductivity in Spinel Oxides: Experimental Validation of Doping Rules. Chem. Mater. 26, 1867 (2014).

6. Cao, Y. et al. Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators. Nat Phys 9, 499 (2013).

7. Yu, L. & Zunger, A. A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interface, Nature Communication, (2014) accepted.

Zunger, Alex

[1] M. Heiss, Y. Fontana, A. Gustafsson, G. Wüst, C. Magen, D. D. O'Regan, J.W. Luo, B. Ketterer, S. Conesa-Boj, A. V. Kuhlmann, J. Houel, E. Russo-Averchi1, J. R. Morante, M. Cantoni, N. Marzari, J. Arbiol, A. Zunger, R. J.Warburton and A. Fontcuberta i Morral, Self-assambled Quantum dots in a nanowire System for quantum photonics, Nature Materials 12, 440 (2013).

[2] Zhang, Lijun, Jun-Wei Luo, Andre Saraiva, Belita Koiller, and Alex Zunger. Genetic Design of Enhanced Valley Splitting Towards a Spin Qubit in Silicon. Nature Communications 4, 2396 (2013).

[3] V Stevanović, S Lany, DS Ginley, W Tumas, A Zunger. Assessing capability of semiconductors to split water using ionization potentials and electron affinities only. Physical Chemistry Chemical Physics 16 (8), 3706-3714 (2014).

[4] Yue Cao, JA Waugh, XW Zhang, JW Luo, Q Wang, TJ Reber, SK Mo, Z Xu, A Yang, J Schneeloch, GD Gu, M Brahlek, N Bansal, S Oh, A Zunger, DS Dessau. Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators. Nature Physics 9, 499-504 (2013)

[5] Qihang Liu, Yuzheng Guo and Arthur. J. Freeman. Tunable Rashba Effect in Two-Dimensional LaOBiS2 Films: Ultrathin Candidates for Spin Field Effect Transistors. Nano Letters 13, 5264 (2013).

[6] 5. Fingerhut, B. P., Richter, M., Luo, J.-W., Zunger, A. & Mukamel, S. 2D optical photon echo spectroscopy of a self-assembled quantum dot. ANNALEN DER PHYSIK 525, 31 (2013).

[7] Fleurov, V., Kikoin, K. & Zunger, A. On the Nature of the Magnetism-Promoting States in Dilute Magnetic Semiconductor and Oxide Thin Films. J. Nanoelectron. Optoelectron. 8, 466 (2013).

Zyla, Piotr

K.A. Olive et al (Particle Data Group), Chin. Phys. C, 38, 090001 (2014)