2013 Publications Resulting from the Use of NERSC Resources

On their Allocation Year 2014 ERCAP Request Forms Principal Investigators reported 1,977 refereed publications (published or in press) for the preceding 12 months, based on using, at least in part, NERSC resources.

Aldering , Greg

"Evidence of Environmental Dependencies of Type Ia Supernovae from the Nearby Supernova Factory indicated by Local H-alpha," the Nearby Supernova Factory 2013, Astronomy and Astrophysics, accepted.

"Spectrophotometric time series of SN 2011fe from the Nearby Supernova Factory," the Nearby Supernova Factory 2013 , Astronomy and Astrophysics, 554, 27

"Host Galaxy Properties and Hubble Residuals of Type Ia Supernovae from the Nearby Supernova Factory," the Nearby Supernova Factory 2013, The Astrophysical Journal, 770, 108

"Host Galaxies of Type Ia Supernovae from the Nearby Supernova Factory," the Nearby Supernova Factory 2013, The Astrophysical Journal, 770, 107

"Atmospheric extinction properties above Mauna Kea from the Nearby Supernova Factory spectrophotometric data set," the Nearby Supernova Factory 2013, Astronomy and Astrophysics, 549, A8

"Standardizing Type Ia Supernova Absolute Magnitudes Using Gaussian Process Data Regression," the Nearby Supernova Factory 2013, The Astrophysical Journal, 766, 84

"A Search for New Candidate Super-Chandrasekhar-mass Type Ia Supernovae in the Nearby Supernova Factory Data Set," the Nearby Supernova Factory 2012, The Astrophysical Journal, 757, 12

"Integral Field Spectroscopy of Supernova Explosion Sites: Constraining the Mass and Metallicity of the Progenitors. II. Type II-P and II-L Supernovae," Kuncarayakti et al 2013, the Astronomical Journal, 146, 31

"Integral Field Spectroscopy of Supernova Explosion Sites: Constraining the Mass and Metallicity of the Progenitors. I. Type Ib and Ic Supernovae," Kuncarayakti et al 2013, the Astronomical Journal, 146, 30.

Alhassid , Yoram

Y. Alhassid, K. Nesterov, and S. Schmidt, The coexistence of superconductivity and ferromagnetism in nano-scale metallic grains, Physica Scripta T 151, 014047 (2012)

Y. Alhassid, C. Ozen, and H. Nakada, Signatures of phase transitions in nuclei at finite excitation energies, AIP Conference Proceedings 1488, 386 (2012)

Y. Alhassid, A. Mukherjee, H. Nakada and C. Ozen, Recent developments in the shell model Monte Carlo approach to nuclei, Journal of Physics: Conference Series 403, 012012 (2012)

C. Ozen, Y. Alhassid and H. Nakada, Crossover from vibrational to rotational collectivity in heavy nuclei in the shell-model Monte Carlo approach, Phys. Rev. Lett. 110, 042502 (2013)

Y. Alhassid, Thermal signatures of pairing correlations in nuclei and metal nanoparticles, chapter in "Fifty Years of Nuclear BCS," eds. R. A. Broglia and V. Zelevinsky, World Scientific (2013)

Y. Alhassid, C. Ozen, H. and Nakada,, Level Densities of Heavy Nuclei by the Shell Model Monte Carlo Method, arXiv:1305.5605, Nuclear Data Sheets, in press (2013).

Andricioaei , Ioan

D. Jeong and I. Andricioaei, "Reconstructing equilibrium entropy and enthalpy profiles from non-equilibrium pulling," J. Chem. Phys. 138, 114110 (2013)

A. D. Hirsh, M. Taranova, T. A. Lionberger, T. D. Lillian, I. Andricioaei and N. Perkins, "Structural Ensemble and Dynamics of Toroidal-like DNA Shapes in Bacteriophage Phi29 Exit Cavity," Biophys. J. 104, 2058-2067 (2013)

Loic Salmon, Gavin Bascom, Ioan Andricioaei, and Hashim M. Al-Hashimi, "A General Method for Constructing Atomic-Resolution RNA Ensembles using NMR Residual Dipolar Couplings: The Basis for Interhelical Motions Revealed," J. Am. Chem. Soc. 135, 5457-5466 (2013)

A. T. Frank and S. Horowitz and I. Andricioaei and H.M. Al-Hashimi, "Utility of 1H NMR Chemical Shifts in Determining RNA Structure and Dynamics," J. Phys. Chem. B, 117, 2045-2052 (2013)

M. Mills, B. Orr, M.M. Banaszak Holl and I. Andricioaei, "Attractive hydration forces in DNA-dendrimer Interactions at the nanometer scale," J. Phys. Chem. B, 117, 973-981 (2013)

E. N. Nikolova, G. Bascom, I. Andricioaei and H. M. Al-Hashimi, "Probing sequence-specific DNA flexibility in A-tracts and pyrimidine-purine steps by NMR 13C relaxation and MD simulations," Biochemistry 51, 8654 (2012)

P. P. Jose and I. Andricioaei, "Similarities between protein folding and granular jamming," Nature Communications 3, 1161 (2012)

N. K. Preketes, J. D. Biggs, H. Ren, I. Andricioaei and S. Mukamel, "Simulations of two-dimensional infrared and stimulated resonance Raman spectra of photoactive yellow protein," Chemical Physics, (2012)

Annamalai , Hanna

Annamalai, H., J. Hafner, K.P. Sooraj, and P. Pillai, 2013: Global warming shifts the monsoon circulation, drying South Asia J. Climate, 26 (9), 2701-2718, doi:10.1175/JCLI-D-12-00208.1. IPRC-920.

Turner, A., and H. Annamalai, 2012: Climate change and the South Asian monsoon. Nature Climate Change 2, 587-595, doi:10.1038/nclimate1495. IPRC-869.

Sperber, K. R., Annamalai, H., Kang, I.-S., Kitoh, A., Moise, A., Turner, A. G., Wang, B., and Zhou, T. (2012). The Asian Summer Monsoon: An Intercomparion of CMIP5 vs. CMIP3 Simulations of the Late 20th Century. Climate Dynamics. DOI:10.1007/s00382-012-1607-6, IPRC-932.

Arons , Jonathan

Kugland et al. 2012, Self-organized electromagnetic field structures in laser-produced counter- streaming plasmas, Nature Physics, 8, 809

Caprioli and Spitkovsky 2013, Cosmic-Ray-induced Filamentation Instability in Collisionless Shocks, ApJ Letter, 765, L20

Grosskopf et al. 2013, Simulation of laser-driven, ablated plasma flows in collisionless shock experiments on OMEGA and the NIF, High Energy Density Physics, 9, 192

Kugland et al. 2013, Visualizing electromagnetic fields in laser-produced counter-streaming plasma experiments for collisionless shock laboratory astrophysics, Physics of Plasmas, 20, 056313

Fu, Liang, Fatenejad, Lamb, Grosskopf, Park, Remington, and Spitkovsky 2013, Increase of the density, temperature and velocity of plasma jets driven by a ring of high energy laser beams, High Energy Density Physics, 9, 336

Sironi, Spitkovsky, and Arons 2013, The Maximum Energy of Accelerated Particles in Relativistic Collisionless Shocks, ApJ, 771, 54

Tchekhovskoy, Spitkovsky, and Li 2013, Time-dependent 3D magnetohydrodynamic pulsar magnetospheres: oblique rotators, MNRAS, 435, L1

Aspuru-Guzik , Alan

Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Sílvia Osuna, Gonzalo Jiménez-Osés, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alán Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, and Zhenan Bao. Confined organization of fullerene units along high polymer chains. Journal of Materials Chemistry C 1 (2013): 5747-5755.

Hylke B. Akkerman, Stefan Mannsfeld, Ananth Kaushik, Eric Verploegen, Luc Burnier, Arjan Zoombelt, Jonathan Saathoff, Sanghyun Hong, Sule Atahan-Evrenk, Xueliang Liu, Alán Aspuru-Guzik, Michael Toney, Paulette Clancy, and Zhenan Bao. Effects of Odd-Even Side Chain Length of Alkyl-Substituted Diphenyl- bithiophenes on First Monolayer Thin Film Packing Structure. Journal of the American Chemical Society 135, no. 30 (2013): 11006-11014.

Asthagiri , Dilip

D. S. Tomar, D. Asthagiri, 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 (September 2013), volume 105, 1482-1490.

Babikov , Dmitri

A. Semenov and D. Babikov, "Accurate calculations of rotationally inelastic scattering cross sections using mixed quantum/classical theory", Phys. Rev. Lett., submitted, 2013.

A. Semenov and D. Babikov, "Mixed quantum/classical theory of inelastic scattering in space-fixed and body-fixed reference frames", J. Chem. Phys., submitted, 2013.

A. Teplukhin, M. Ivanov and D. Babikov, "Frozen rotor approximation in the mixed quantum/classical theory for collisional energy transfer: Application to Ozone Stabilization", J. Chem. Phys., accepted, 2013.

M. Ivanov and D. Babikov, "On molecular origin of mass-independent fractionation of oxygen isotopes in the ozone forming recombination reaction", Proc. Natl. Acad. Sci. USA 2013 0: 1215464110v1-201215464 (accepted, published online).

A. Semenov, M. Ivanov and D. Babikov, "Ro-vibrational quenching of CO(v=1) by He impact in a broad range of temperatures: A benchmark study using mixed quantum/classical inelastic scattering theory", J. Chem. Phys. 139, p. 74306, 2013.

M. Ayouz and D. Babikov, "Global permutationally invariant potential energy surface for the ozone-forming reaction", J. Chem. Phys. 138, p. 164311, 2013.

A. Semenov and D. Babikov, "Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer", J. Chem. Phys. 138, p. 164110, 2013.

Baden , Scott

Tan Nguyen, Pietro Cicotti, Eric Bylaska, Dan Quinlan, and Scott B. Baden. 2012. "Bamboo: translating MPI applications to a latency-tolerant, data-driven form." In Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis (SC '12). IEEE Computer Society Press, Los Alamitos, CA, USA, , Article 39 , 11 pages.

Bai , Zhaojun

A. Tomas, C.-C. Chang, R. Scalettar and Z. Bai, Advancing large scale many-body QMC simulations on GPU accelerated multicore systems, in Proceedings of 26th IEEE International Parallel and DistributedProcessing Symposium (IPDPS 2012)

A. Tomas, Z. Bai and V. Hernandez, Parallelization of the QR decomposition with pivoting via column cyclic distribution on multicore and GPU processors. The 10th International Meeting on High-Performance Computing for Computational Science (VECPAR 2012). Recent advances in determinant quantum Monte Carlo, submitted, 2013

Bailey , David

Balasubramanian , Krishnan

H. S. De, K. Balasubramanian, Sourav Pal and T. Pradeep, "Relativistic Density Functional Investigation of Au25 clusters: A first Principle Study", Manuscript in preparation, to be submitted to J. Chem. Phys.

H. S. De, and K. Balasubramanian, "Validating the viable model of M@Au24(SH)18q (M=Pd, Pt, Ni and Ag) for thiolate protected Au25 clusters as an alternate to M@Au24(SR)18q and Optical Properties: A Relativistic Density Functional Theory Study", manuscript in preparation

M. Yadav and K. Balasubramanian, "Electronic States and Spectroscopic Constants Ta3: Jahn-Teller Vs Spin-orbit", J. Chem Phys. To be submitted

Balatsky , Alexander

Das, T.; Balatsky, A. V.; Engineering three dimensional topological insulators in Rashba-type spin-orbit coupled heterostructure; Nature Communications 4, 1972 (Jun 2013).

Das, T.; Vorontsov, A. B.; Vekhter, I.; Graf, M. J.; Field-angle-resolved anisotropy in superconducting CeCoIn5 using realistic Fermi surfaces; Physical Review B 87, 174514 (May 2013).

Das, T.; Staggered spin-orbit order: A new paradigm of broken symmetry phase of matter; J. Superconductivity & Novel Magnetism 26, 1673-1677 (May 2013).

Das, T.; Zhu, J.-X.; Graf, M. J.; Self-consistent spin-fluctuation spectrum and correlated electronic structure of actinides; Journal of Materials Research 28, 659 (March 2013); (Invited Feature Paper).

Das, T., Durakiewicz, T.; Zhu, J.-X.; Joyce, J. J.; Sarrao, J. L.; Graf, M. J.; Imaging the formation of high-energy dispersion anomaly in the actinide UCoGa5; Physical Review X 2, 041012 (Nov 2012).

Das, T.; Vorontsov, A. B.; Vekhter, I.; Graf, M. J.; Role of the Fermi surface anisotropy in angle-dependent magnetic-field oscillations for identifying the energy-gap anisotropy of AyFe2Se2 superconductors; Physical Review Letters 109, 187006 (Nov 2012).

Das, T.; Zhu, J.-X.; Durakiewicz, T.; Joyce, J. J.; Graf, M. J.; Materials specific electronic correlation effects and spectral weight hot spots in intermetallic actinides; Mater. Res. Soc. Symp. Proc. 1444, 129 (Oct 2012).

Das, T.; Interaction induced staggered spin-orbit order in two-dimensional electron gas; Physical Review Letters 109, 246406 (Dec 2012).

Balbuena , Perla

A. Javier, D. Li, P. B. Balbuena, and M. P. Soriaga, “Simulation of scanning tunneling microscope image of benzene chemisorbed on a Pd(111) electrode surface by density functional theory,” Reports in Electrochemistry, 3, 1-5, (2013);

Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “Local surface structure effect on reactivity of molecules confined between metallic surfaces,” Phys. Chem. Chem. Phys.,15 (5), 1647-1654, (2013);

Rafael Callejas-Tovar, C. Alex Diaz, Julibeth M. Martinez de la Hoz, and Perla B. Balbuena, “Dealloying of Platinum-Based Alloy Catalysts: Kinetic Monte Carlo Simulations,” Electrochim. Acta, 101, 326-333, (2013), http://dx.doi.org/10.1016/j.electacta.2013.01.053.

Rafael Callejas-Tovar and Perla B. Balbuena, “Effect of Metal Porosity on Oxygen Reduction Reaction Activity,” J. Phys. Chem. C, 116, 14414-14422, (2012).

G. E. Ramirez-Caballero, J. M. Martinez de la Hoz, and P. B. Balbuena, “p-n Junction at the Interface between Metallic Systems,” J. Phys. Chem. Lett.,3, 818-825, (2012)

P. B. Balbuena, R. Callejas-Tovar, P. Hirunsit, J. M. Martínez de la Hoz, Y. Ma, and G. E. Ramírez-Caballero, “Evolution of Pt and Pt-alloy catalytic surfaces under oxygen reduction reaction in acid medium,” Top. Catal., 55, 322-335, (2012)

Rafael Callejas-Tovar, Wenta Liao, Hilda Mera, and Perla B. Balbuena, “Molecular dynamics simulations of surface oxidation on Pt and Pt/PtCo/Pt3Co nanoparticles supported over carbon,” J. Phys. Chem. C, 115, 23768-23777, (2011)

Julibeth M. Martinez de la Hoz and Perla B. Balbuena, “Geometric and electronic confinement effects on catalysis,” J. Phys. Chem. C, 115, 21324-21333, (2011)

Rafael Callejas-Tovar and Perla B. Balbuena, “Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111),” Phys. Chem. Chem. Phys.,13, 20461-20470, (2011)

Gustavo E. Ramírez-Caballero and Perla B. Balbuena, “Confinement-induced changes in magnetic behavior of a Ti monolayer on Pt,” Chem. Phys. Lett.., 507, 117-121, (2011)

Alnald C. Javier, Youn-Geun Kim, Joseph B. Soriaga, Perla B. Balbuena, and Manuel P. Soriaga, “STM and DFT studies of anion adsorption at well-defined surfaces: Pd(111) in sulfuric acid solution” Phil. Sci. Lett.4, 18-23, (2011)

Rafael Callejas-Tovar, Wenta Liao, Julibeth Martinez de la Hoz, and Perla B. Balbuena, “Molecular dynamics simulations of surface oxidation on Pt(1 1 1) and Pt/PtCo/Pt3Co(1 1 1)” J. Phys. Chem C.,115, 4104-4113, (2011)

Gustavo E. Ramirez-Caballero, Ashish Mathkari, and Perla B. Balbuena, “Confinement-induced polymerization of ethylene,” J. Phys. Chem C.,115, 2134-2139,( 2011)

Diego A. Gómez-Gualdrón, Gilbert D. McKenzie, Juan F. J. Alvarado, and Perla B. Balbuena, “Dynamic Evolution of Supported Metal Nanocatalyst/Carbon Structure during Single-Walled Carbon Nanotube Growth,” ACS Nano, 6, 720-735 (2012)

Diego Gomez-Gualdron and Perla B. Balbuena, “Characterization of Carbon Atomistic Pathways during Single-Walled Carbon Nanotube Growth on Supported Metal Nanoparticles,” Carbon,57, 298-309 (2013)

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

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)

Banda , Michael

Slim Chourou, Abhinav Sarje, Xiaoye Li, Elaine Chan, Alexander Hexemer, "HipGISAXS: A Massively Parallel Code for GISAXS Simulation" Bulletin of the American Physical Society, Vol. 58 (2013)

Bansil , Arun

Y. Okada, M. Serbyn, H. Lin, D, Walkup, W. Zhou, C. Dhital, M. Neupane, S. Xu, Y. J. Wang, R. Sankar, F. C. Chou, A. Bansil M. Z. Hasan, S. D. Wilson, L. Fu and V. Madhavan, “Observation of Dirac node formation and mass acquisition in a topological crystalline insulator”, Science (in press, 2013)

Y. Okada, D. Walkup, H. Lin, C. Dhital, T.-R. Chang, S. Khadka, W. Zhou, H.-T. Jeng, M. Paranjape, A. Bansil, Z. Wang, S. D. Wilson, and V. Madhavan, "Imaging the evolution of metallic states in a correlated iridate", Nature Materials (2013). Available online: doi:10.1038/nmat3653

W.-F. Tsai, C.-Y. Huang, T.-R. Chang, H. Lin, H.-T. Jeng, and A. Bansil, "Gated silicene as a tunable source of nearly 100% spin-polarized electrons", Nature Communications 4, 1500 (2013).

L. Chai, W. Al-Sawai, Y. Gao, A. J. Houtepen, P. E. Mijnarends, B. Barbiellini, H. Schut, L. C. van Schaarenburg, M. A. van Huis, L. Ravelli, W. Egger, S. Kaprzyk, A. Bansil, and S. W. H. Eijt, "Surfaces of colloidal PbSe nanocrystals probed by thin-film positron annihilation spectroscopy", APL Materials 1, 022111 (2013); doi: 10.1063/1.4818001

F.-C. Chuang, C.-H. Hsu, C.-Y. Chen, Z.-Q. Huang, V. Ozolins, H. Lin, and A. Bansil, "Tunable topological electronic structures in Sb(111) bilayers: A first-principles study", Applied Physics Letters 102, 022424 (2013).

H. Lin, T. Das, Y. Okada, M. C. Boyer, W. D. Wise, M. Tomasik, B. Zhen, E. W. Hudson, W. Zhou, V. Madhavan, C.-Y. Ren, H. Ikuta, and A. Bansil, "Topological Dangling Bonds with Large Spin Splitting and Enhanced Spin Polarization on the Surfaces of Bi2Se3", Nano Letters 13, 1915 (2013).

M. R. Scholz, J. Sánchez-Barriga, J. Braun, D. Marchenko, A. Varykhalov, M. Lindroos, Y. J. Wang, H. Lin, A. Bansil, J. Minár, H. Ebert, A. Volykhov, L. V. Yashina, and O. Rader, "Reversal of the Circular Dichroism in Angle-Resolved Photoemission from Bi2Te3", Physical Review Letters 110, 216801 (2013)

H. Lin, T. Das, Y. J. Wang, L. A. Wray, S.-Y. Xu, M. Z. Hasan, and A. Bansil, "Adiabatic transformation as a search tool for new topological insulators: Distorted ternary Li2AgSb-class semiconductors and related compounds", Physical Review B 87, 121202 (2013)

Y. J. Wang, W.-F. Tsai, H. Lin, S.-Y. Xu, M. Neupane, M. Z. Hasan, and A. Bansil, "Nontrivial spin texture of the coaxial Dirac cones on the surface of topological crystalline insulator SnTe", Physical Review B 87, 235317 (2013)

T. Jarlborg, A. Bianconi, B. Barbiellini, R.S. Markiewicz, and A. Bansil, “Effects of excess or deficiency of oxygen content on the electronic structure of high-Tc cuprates”, J. Supercond. Nov. Magn. (2013); DOI 10.1007/s10948-01

G. Seibold, R. S. Markiewicz, and J. Lorenzana, "Stripes with Spin Canting in the Three-Band Hubbard Model", J. Supercond. Nov. Magn. 26, 49 (2013)

B. Barbiellini, "High-temperature cuprate superconductors studied by x-ray Compton scattering and positron annihilation spectroscopies" Journal of Physics: Conference Series 443, 012009 (2013)

Baron , Edward

Lundqvist, P., Mattila, S., Sollerman, J., Kozma, C., Baron, E., Cox, N. L. J., Fransson, C., Leibundgut, B., Spyromilio, J. 2013. Hydrogen and helium in the spectra of Type Ia supernovae. Monthly Notices of the Royal Astronomical Society 1999.

Chen, B., Dai, X., Baron, E., Kantowski, R. 2013. Effects of Kerr Strong Gravity on Quasar X-Ray Microlensing. The Astrophysical Journal 769, 131. Hachinger, S., and 21 colleagues 2013. The UV/optical spectra of the Type Ia supernova SN 2010jn: a bright supernova with outer layers rich in iron-group elements. Monthly Notices of the Royal Astronomical Society 429, 2228-2248.

Berkner, A., Hauschildt, P.~H., Baron, E. 2013. 3D radiative transfer effects in parametrized starspots. Astronomy and Astrophysics 550, A104.

Chen, B., Dai, X., Baron, E. 2013. Inclination-dependent Active Galactic Nucleus Flux Profiles from Strong Lensing of the Kerr Spacetime. The Astrophysical Journal 762, 122.

Jack, D., Hauschildt, P.~H., Baron, E. 2013. Time-dependent radiative transfer with PHOENIX (Corrigendum). Astronomy and Astrophysics 549, 1.

Baron, E., Hauschildt, P. H., Chen, B., Knop, S. 2012. A 3D radiative transfer framework. X. Arbitrary velocity fields in the comoving frame. Astronomy and Astrophysics 548, A67.

Friesen, B., Baron, E., Branch, D., Chen, B., Parrent, J. T., Thomas, R. C. 2012. Supernova Resonance-scattering Line Profiles in the Absence of a Photosphere. The Astrophysical Journal Supplement Series 203, 12.

Baruah , Tunna

Effect of Geometrical Orientation on the Charge-Transfer Energetics of Supramolecular (tetraphenyl)-porphyrin/C60 Dyads, M. Olguin, R.R. Zope, and T. Baruah, Journal of Chemical Physics 138, 074306 (2013)

Batchelor , Don

L.A. Berry, W. Elwasif, J.M. Reynolds-Barredo, D. Samaddar, R. Sanchez, and D.E. Newman, Eventbased parareal: A data-flow based implementation of parareal, Journal of Computational Physics 231, 5945 (2012).

J.M. Reynolds-Barredo, D.E. Newman, R. Sanchez, D. Samaddar, L.A. Berry, and W.R. Elwasif, Mechanisms for the convergence of time-parallelized, parareal turbulent plasma simulations, Journal of Computational Physics 231, 7851 (2012).

T. G. Jenkins and S. E. Kruger, Fluid equations in the presence of electron cyclotron current drive, Phys. Plasmas 19, 122508 (2012).

Time parallelisation of CORSICA simulations of advanced plasma operation scenarios at ITER, Plasma Physics and Controlled Fusion E.N. Kim, Web-Based (HTML5) Interactive Graphics for Fusion Research and Collaboration, Fusion Eng. & Design 87, 2045 (2012)

G. Abla, Interactive Monitoring Portal for Fusion Simulations, Fusion Eng. Design 87, 2052 (2012)

P. T. Bonoli, R. W. Harvey, C. E. Kessel, J. C. Wright, D. B. Batchelor, L. A. Berry, J. Chen, A. E. Hubbard, S. C. Jardin, R. R. Parker, and S. Shiraiwa, Integrated plasma simulation of lower hybrid current profile control in tokamaksâ, 24th IAEA Fusion Energy Conference (FEC 2012), San Diego, CA (USA), 8/13 October 2012P.

T. Bonoli, S. Shiraiwa, J. C. Wright, R. W. Harvey, D. B. Batchelor, L. A. Berry, J. Chen, F. Poli, C. E. Kessel, and S. C. Jardin, Integrated plasma simulation of ion cyclotron and lower hybrid range of frequencies actuators in tokamaks, 54th Annual Meeting of the American Physical Society Division of Plasma Physics, Providence, R.I., October 29-November 2, 2012, Poster TP8.74.

Samaddar D., T.A. Casper, S.H. Kim, L.A. Berry, W.R. Elwasif, D. Batchelor, and W.A. Houlberg, Time parallelization of advanced operation scenario simulations of ITER plasma, Journal of Physics: Conf. Ser. 410 012032

Samaddar D., T.A. Casper, S.H. Kim, L.A. Berry, W.R. Elwasif, D. Batchelor, and W.A. Houlberg, Application of the parareal algorithm to CORSICA simulations of advanced plasma operation scenarios at ITER, 39th EPS Conference & 16th Int. Congress on Plasma Physics, Stockholm, Sweden (2012) P2.140

Samaddar D., W.A. Houlberg, L.A. Berry, W.R. Elwasif, G. Huysmans, D. Batchelor, Time parallelization of plasma simulations using the parareal algorithm, 38th EPS Conference on Plasma Physics, Strasbourg, France (2011) P4.024, Vol 35G, ISBN 2-914771-68-1

Wael R. Elwasif, David E. Bernholdt, Sreekanth Pannala, Srikanth Allu, and Samantha S. Foley, Parameter Sweep Optimization of Loosely Coupled Simulations Using the DAKOTA Toolkit, in 15th IEEE International Conference on Computational Science and Engineering, 2012.

Batista , Victor

(1) Dalton Trans. in press (2013) 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.

(2) 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.

(3) 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.

(4) 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.

(5) 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.

(6) 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

(7) 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.

(8) 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.

(9) J. Am. Chem. Soc. 134(48), 19536-19539 (2012) The active site of melanopsin: The biological clock photoreceptor, Sivakumar Sekharan, Jennifer N. Wei and Victor S. Batista

(10) J. Phys. Chem. C 116: 24107-24114 (2012) Orientation of a series of CO2 reduction catalysts on single TiO2 using phase sensitive vibrational sum frequency generation spectroscopy (PS-VSFGS) Chantelle L. Anfuso, Dequan Xiao, Allen M. Ricks, Christian F. A. Negre, Victor S. Batista and Tianquan Lian.

(11) Inorg. Chem. 51: 8704-8709 (2012) Organometallic Ni pincer complexes for the electrocatalytic production of hydrogen, Oana R. Luca, Steven J. Konezny, James D. Blakemore, Jeremy M. Praetorius, Timothy J. Schmeier, Glendon B. Hunsinger, Victor S. Batista, Gary W. Brudvig, Nilay Hazari, and Robert H. Crabtree.

(12) Energy Env. Sci. 5: 9534-9542 (2012) Fuel selection for regenerative organic fuel cell/flow battery: thermodynamic consideration, C. Moyses Araujo, Davide L. Simone, Steven J. Konezny, Aaron Shim, Robert H. Crabtree, Grigorii L. Soloveichik, and Victor S. Batista.

(13) Mol. Phys. 110: 995-999 (2012) Tunneling through Coulombic Barriers: Quantum Control of Nuclear Fusion, Rajdeep Saha, Andreas Markmann, Victor S. Batista.

(14) Dalton Trans. 41: 8098-8110 (2012)Synthesis and Computational Studies of Mg Complexes Supported by 2,2' Terpyridine Ligands, Louise M. Guard, Julio L. Palma, William P. Stratton, Laura J. Allen, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista and Nilay Hazari.

(15) J. Phys. Chem. Lett. 2: 2629-2633 (2011) Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II, Sijie Luo, Ivan Rivalta, Victor S. Batista and Donald G. Truhlar.

(1) 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.

(2) 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.

(3) 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.

(4) 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.

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

(6) 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.

(7) 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.

(8) J. Am. Chem. Soc. 134(48), 19536-19539 (2012) The active site of melanopsin: The biological clock photoreceptor, Sivakumar Sekharan, Jennifer N. Wei and Victor S. Batista

(9) J. Phys. Chem. C 116: 24107-24114 (2012) Orientation of a series of CO2 reduction catalysts on single TiO2 using phase sensitive vibrational sum frequency generation spectroscopy (PS-VSFGS) Chantelle L. Anfuso, Dequan Xiao, Allen M. Ricks, Christian F. A. Negre, Victor S. Batista and Tianquan Lian.

(10) Inorg. Chem. 51: 8704-8709 (2012) Organometallic Ni pincer complexes for the electrocatalytic production of hydrogen, Oana R. Luca, Steven J. Konezny, James D. Blakemore, Jeremy M. Praetorius, Timothy J. Schmeier, Glendon B. Hunsinger, Victor S. Batista, Gary W. Brudvig, Nilay Hazari, and Robert H. Crabtree.

(11) Energy Env. Sci. 5: 9534-9542 (2012) Fuel selection for regenerative organic fuel cell/flow battery: thermodynamic consideration, C. Moyses Araujo, Davide L. Simone, Steven J. Konezny, Aaron Shim, Robert H. Crabtree, Grigorii L. Soloveichik, and Victor S. Batista.

(12) Mol. Phys. 110: 995-999 (2012) Tunneling through Coulombic Barriers: Quantum Control of Nuclear Fusion, Rajdeep Saha, Andreas Markmann, Victor S. Batista.

(13) Dalton Trans. 41: 8098-8110 (2012)Synthesis and Computational Studies of Mg Complexes Supported by 2,2' Terpyridine Ligands, Louise M. Guard, Julio L. Palma, William P. Stratton, Laura J. Allen, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista and Nilay Hazari.

(14) J. Phys. Chem. A 116: 2775-2790 (2012) Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media, Dequan Xiao, Mirabelle Premont-Schwarz, Erik T.J. Nibbering and Victor S. Batista.

Bazavov , Alexei

A. Bazavov and P. Petreczky, "On the Polyakov loop in 2+1 flavor QCD," Phys. Rev. D 87, 094505 (2013) [arXiv:1301.3943 [hep-lat]]

A. Bazavov, H.-T. Ding and P. Petreczky, "Quark number susceptibilities and color screening at high temperatures," J. Phys. Conf. Ser. 389, 012017 (2012)

Bell , Alexis

Getsoian, A.; Shapovalov, V.; Bell, A.T. J. Phys. Chem. C 2013, 117, 7123- 7137.

Bell , John

M. Cai, A. Nonaka, B. E. Griffith, J. B. Bell, and A. Donev, "Robust Preconditioners for Variable-Coefficient Stokes Flow Problems", submitted for publication.

Christopher Malone, A. Nonaka, S. Woosley, A. Almgren, J. Bell, S. Dong and M. Zingale, "The Deflagration Stage of Chandrasekhar Mass Models for Type Ia Supernovae: I. Early Evolution", submitted for publication.

C. Gilet, A.S. Almgren, J.B. Bell, A. Nonaka, S.E. Woosley and M. Zingale, "Low-Mach Number Modeling of Core Convection in Massive Stars", Astrophysical Journal, 773, 137, 2013

A.S. Almgren, A.J. Aspden, J. B. Bell, and M. L. Minion, "On the Use of Higher-Order Projection Methods for Incompressible Turbulent Flow", SIAM J. Sci. Comput., 35, 1, B25-B42, 2013

Haitao Ma, Stan Woosley, Chris Malone, Ann Almgren, and J.B. Bell, "Carbon Deflagration in Type Ia Supernovae: I. Centrally Ignited Models", Astrophysical Journal, 771, 58, 2013.

Weiqun Zhang, L. Howell, A. Almgren, A. Burrows, J. Dolence, J. Bell, "CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics", Astrophysical Journal Supplement Series, 204, 7, 2013.

A. S. Almgren, J. B. Bell, M.J. Lijewski, Z. Lukic, E. Van Andel, "Nyx: A Massively Parallel AMR Code for Computational Cosmology" Astrophysical Journal, 765, 39, 2013.

A. Donev, A. Nonaka, Y. Sun, T. Fai, A. Garcia and J. Bell, "Low Mach Number Fluctuating Hydrodynamics of Diffuively Mixing Fluids" submitted for publication.

K. Balakrishnan, J.B. Bell, A. Donev, and A. Garcia, "Fluctuating Hydrodynamics and Direct Simulation Monte Carlo", 28th International Symposium on Rarefied Gas Dynamics , AIP Conf. Proc. 1501 , 695-704, 2012.

A. Nonaka, J. B. Bell, M. S. Day, C. Gilet, A. S. Almgren, and M. L. Minion, "A Deferred Correction Coupling Strategy for Low Mach Number Flow with Complex Chemistry", Combustion Theory and Modelling, vol. 16, no. 6, pp. 1053-1088, 2012.

Bellan , Josette

E. Masi, J. Bellan, K. Harstad and N. Okongo, Multi-species turbulent mixing under supercritical-pressure conditions: modeling, Direct Numerical Simulation and analysis revealing species spinodal decomposition, J. Fluid Mech., 721, 578-626, 2013

Benedek , Roy

Simulation of Aqueous Dissolution of Lithium Manganate Spinel from First Principles Author(s): Benedek, R (Benedek, R.) Thackeray, MM (Thackeray, M. M.)[ 1 ] ; Low, J (Low, J.)[ 2 ] ; Bucko, T (Bucko, Tomas)[ 3,4,5,6 ] Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 116 Issue: 6 Pages: 4050-4059 DOI: 10.1021/jp208793k Published: FEB 16 2012

Berg , Larry

Berhanu , Workalemahu

W. M. Berhanu, P. Jiang and U.H.E. Hansmann, Enhanced Sampling for Biomolecular Simulations , in: Adam Liwo (ed.), Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes - From Bioinformatics to Molecular Quantum Mechanics,Springer, Heidelberg (2014), p. 249-267.

W.M. Berhanu and U.H.E. Hansmann, The stability of cylindrin β-barrel amyloid oligomer models - a molecular dynamics study, Proteins, 81 (2013) 1542

W. M. Berhanu, P. Jiang and U.H.E. Hansmann, Simulation of folding and association of a home-tetrameric protein complex in an all-atom Go model, Phys. Rev. E, 87 (2013) 014701.

W.M. Berhanu and U.H.E. Hansmann, Side-chain hydrophobicity and the stability of Aβ(16-22) aggregates, Protein Science, 21 (2012) 1837.

W. M. Berhanu, P. Jiang and U.H.E. Hansmann, Enhanced Sampling for Biomolecular Simulations , in: Adam Liwo (ed.), Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes - From Bioinformatics to Molecular Quantum Mechanics,Springer, Heidelberg (2014), p. 249-267.

W.M. Berhanu and U.H.E. Hansmann, Structure and dynamics of amyloid-β segmental polymorphism, PlosONE, 7 (2012) e41479.

Bethel , Edward (Wes)

O. Ru¿½bel, C. G.R. Geddes, M. Chen, E. Cormier-Michel and E. W. Bethel, "Feature-based Analysis of Plasma-based Particle Acceleration Data," IEEE Transactions on Visualization and Computer Graphics, July, 2013. LBNL-6333E.

D. Williams, C. Doutriaux, J. Patchett, S. Williams, G. Shipman, R. Miller, C. Steed, H. Krishnan, C. Silva, A. Chaudhary, P.-T. Bremer, D. Pugmire, E. W. Bethel, H. Childs, Prabhat, B. Geveci, A. Bauer, A. Pletzer, J. Poco, T. Ellqvist, E. Santos, G. Potter, B. Smith, T. Maxwell, D. Kindig, and D. Koop. The Ultra-scale Visualization Climate Data Analysis Tools (UV-CDAT): Data Analysis and Visualization for Geoscience Data. IEEE Computer, 99(PrePrints):1, 2013. LBNL-6278E

H. Childs, B. Geveci, W. J. Schroeder, J. S. Meredith, K. Moreland, C. Sewell, T. Kuhlen, and E. W. Bethel. Research Challenges for Visualization Software. IEEE Computer, 46(5):34�42, May 2013. LBNL-6239E.

D. Morozov and G.H. Weber. Distributed Merge Trees. In: Proceedings of the 18th ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming, pp. 93-102, NY, NY, USA, 2013.LBNL-6137E.

D. Camp, H. Krishnan, D. Pugmire, C. Garth, I. Johnson, E. W. Bethel, K. I. Joy, and H. Childs. GPU Acceleration of Particle Advection Workloads in a Parallel, Distributed Memory Setting. Proceedings of Eurographics Symposium on Parallel Graphics and Visualization (EGPGV), May 2013, Girona, Spain. LBNL-6146E

P. Oesterling, C. Heine, G. H. Weber, and G. Scheuermann. Visualizing nD Point Clouds as Topological Landscape Profiles to Guide Local Data Analysis. In: IEEE Transactions on Visualization and Computer Graphics, 19(3): 514-526, 2013.

K. Beketayev, G. H. Weber, D. Morozov, A. Abzhanov and B. Hamann. Geometry-Preserving Topological Landscapes. In: Proc. of the Workshop at SIGGRAPH Asia 2012, pp. 155-160, 2012. LBNL-6082E

D. Demir, K. Beketayev, G. H. Weber, P.-T. Bremer, V. Pascucci and B. Hamann. Topology Exploration with Hierarchical Landscapes. In: Proc. of the Workshop at SIGGRAPH Asia 2012, pp. 147-154, 2012. LBNL-6083E

D. M. Ushizima, D. Morozov, G. H. Weber, A. G.C. Bianchi, J. A. Sethian, and E. W. Bethel. Augmented topological descriptors of pore networks for material science. IEEE Transactions on Visualization and Computer Graphics (Proc. IEEE Vis 2012), 18(12):2041-2050, 2012. LBNL- 5964E

G. H. Weber, H. Childs, and J. S. Meredith. Efficient Parallel Extraction of Crack-free Isosurfaces from Adaptive Mesh Refinement (AMR) Data. In Proceedings of IEEE Symposium on Large Data Analysis and Visualization (LDAV), pp. 31-38, Oct. 2012. LBNL-5799E

K.E. Kunkel, T.R. Karl, H. Brooks, J. Kossin, J.H. Lawrimore, D. Arndt, L. Bosart, D. Changnon, S.L. Cutter, N. Doesken, K. Emanuel, P.Y. Groisman, R.W. Katz, T. Knutson, J. O'Brien, C.J. Paciorek, T.C. Peterson, K. Redmon, D. Robinson, J. Trapp, R. Vose, S. Weaver, M. Wehner, K. Wolter, and D. Wuebbles. Monitoring and Understanding Trends in Extreme Storms: State of Knowledge. In Bulletin of the American Meteorological Society, 2012

S. Byna, J. Chou, O. R�bel, Prabhat, H. Karimabadi, W. S. Daughton, V. Roytershteyn, E. W. Bethel, M. Howison, K.-J. Hsu, K.-W. Lin, A. Shoshani, A. Uselton, and K. Wu, "Parallel I.O, Analysis, and Visualization of a Trillion Particle Simulation," SuperComputing 2012, Salt Lake City, Utah, Nov. 10-16, 2012. LBNL-5832E

D.Camp, E.W.Bethel, and H.Childs.Transitioning Data Flow-Based Visualization Software to Multi- Core Hybrid Parallelism. In 2nd International Workshop on Data-Flow Execution Models for Extreme Scale Computing, Edinburgh, Scotland, Sep 2013

Bhattacharjee , Amitava

Yi-Min Huang, A. Bhattacharjee, and Terry G. Forbes, "Magnetic reconnection mediated by hyper-resistive plasmoid instability," Phys. Plasmas, 20, 082131 (2013)

L.-J. Guo, A. Bhattacharjee, and Y.-M. Huang, "Distribution of Plasmoids in post-CME Current Sheets," Astrophys. J. Lett. 771, L14 (2013)

T. D. Tharp, M. Yamada, H. Ji, E. Lawrence, S. Dorfman, C. Myers, J. Yoo, Y.-M. Huang, and A. Bhattacharjee, "Study of the Effects of Guide Field on Hall Reconnection," Phys. Plasmas 20, 055705 (2013) (APS invited paper)

Yi-Min Huang and A. Bhattacharjee, "Plasmoid Instability in High-Lundquist-Number Magnetic Reconnection," Phys. Plasmas 20, 055702 (2013) (APS invited paper)

Yi-Min Huang and A. Bhattacharjee, "Distribution of Plasmoids In High-Lundquist-Number Magnetic Reconnection," Phys. Rev. Lett. 109, 265002 (2012)

F. Ebrahimi, E. B. Hooper, C. R. Sovinec, and R. Raman, "Magnetic reconnection process in transient coaxial helicity injection", Phys. Plasmas 20, 090702 (2013)

W. Fox, A. Bhattacharjee, and K. Germaschewski, "Magnetic reconnection in high-energy-density laser- produced plasmas", Phys. Plasmas 19, 056309 (2012)

Blanquart , Guillaume

S. Verma, Y. Xuan, and G. Blanquart. A Bounded Semi-Lagrangian Scheme for the Turbulent Transport of Passive Scalars. Journal of Computational Physics, Submitted and Under Review. 2013.

P.L. Carroll, S. Verma, and G. Blanquart. A Novel Forcing Technique to Simulate Turbulent Mixing in a Decaying Scalar Field. Physics of Fluids, 25: 095102, 2013.

Boman , Erik

Scalable Matrix Computations on Scale-Free Graphs Using 2D Graph Partitioning, E.G. Boman, K.D. Devine, S. Rajamanickam, accepted at SuperComputing'13 (SC13).

Bonoli , Paul

A. Bader, R. S. Granetz, R. R. Parker, P. T. Bonoli, I. H. Hutchinson, J. Sears, and S. J. Wukitch, Experimental Measurements of ICRF Minority-heated Fast-Ion Distributions on Alcator C-Mod, Nuclear Fusion 52, 094019 (2012)

Thomas G. Jenkins, Travis M. Austin, David N. Smithe, John Loverich, Ammar H. Hakim, Time-domain simulation of nonlinear RF phenomenon, Physics of Plasmas 20, 012116 (2013)

H. Kohno, J. R. Myra, and D. A. DIppolito, A finite element procedure for radio-frequency sheath-plasma interactions in the ion cyclotron range of frequencies, Computer Physics Communications 183, 2116 (2012)

H. Kohno, J. R. Myra, and D. A. DIppolito, Radio-frequency sheath-plasma interactions with magnetic field tangency points along the sheath surface, Physics of Plasmas (2013)

D. Milanesio and R. Maggiora, Evaluation of the influence of the main plasma density parameters on antenna coupling and radio frequency potentials with TOPICA code, Plasma Physics and Controlled Fusion 55, 045010 (2013)

N. Tsujii, M. Porkolab, P. T. Bonoli, Y. Lin, J. C. Wright, S. J. Wukitch, E. F. Jaeger, D. L. Green, and R. W. Harvey, Measurements of ion cyclotron range of frequencies mode converted wave intensity with phase contrast imaging in Alcator C-Mod and comparison with full-wave simulations, Physics of Plasmas 19, 082508 (2012).

Borrill , Julian

[1] Katrin Heitmann, Earl Lawrence, Juliana Kwan, Salman Habib, David Higdon, "The Coyote Universe Extended: Precision Emulation of the Matter Power Spectrum", Astrophys. J. ; arXiv:1304.7849 [astro-ph.CO]

Detection of B-mode Polarization in the Cosmic Microwave Background with Data from the South Pole Telescope
, D. Hanson et al; accepted by ApJL. SPT-CLJ2040-4451:

An SZ-Selected Galaxy Cluster at z = 1.478 With Significant Ongoing Star Formation, M. B. Bayliss et al; submitted to ApJ.

A direct measurement of the linear bias of mid-infrared-selected quasars at z~ 1 using cosmic microwave background lensing, J. E. Geach et al; submitted to ApJ

A measurement of the secondary-CMB and millimeter-wave-foreground bispectrum using 800 square degrees of South Pole Telescope data”, T. M. Crawford et al; submitted to ApJ.

Constraints on cosmology from the cosmic microwave background power spectrum of the 2500-square degree SPT-SZ survey, Z. Hou et al; submitted to ApJ.

A measurement of the cosmic microwave background damping tail from the 2500 deg2 SPT-SZ survey, K. T. Story et al; submitted to ApJ.

"Exploring local fNL estimators based on the binned bispectrum", B. Casaponsa et al; MNRAS 434,796 (2013)

"Efficiency of pseudo-spectrum methods for estimation of Cosmic Microwave Background B-mode power spectrum", A.Ferte et al, Phys. Rev. D 88, 023524 (2013)

Bourg , Ian

Kwon, K.D., Refson, K., Sposito, G., Understanding the trends in transition metal sorption by vacancy sites in birnessite, Geochimica et Cosmochimica Acta 101, 222-232 (2013).

Broadbelt , Linda

Konstantinov, I. and Broadbelt, L.J.,The Role of Oxazolidinones in L-Proline- Assisted Aldol-Type Reactions, Topics in Catalysis, 2010, 53, 1031-1038.

Konstantinov, I.A. and Broadbelt, L.J., Reaction Free Energies in Organic Solvents: Comparing Different Quantum Mechanical Methods, Molecular Simulation, 2010, 36(15), 1197

Konstantinov, I.A. and Broadbelt, L.J., Regression Formulae for Density Functional Theory-Calculated 1H and 13C NMR Chemical Shifts in Toluene-d8, J. Phys. Chem. A., 2011, 115(44)12364-72.

Brush , Charles

Dale, L.L. E.C. Dogrul, C.F. Brush, T.N. Kadir, F.I. Chung, N.L. Miller and S.D. Vicuna. 2013. Simulating the Impact of Drought on California's Central Valley Hydrology, Groundwater and Cropping. British Journal of Environment and Climate Change DOI:10.9734/BJECC/2013/2680.

Burrows , Adam

"Colloquium: Perspectives on core-collapse supernova theory", A. Burrows, 2013, Reviews of Modern Physics, 85 245;

Cover story "Dimensional Dependence of the Hydrodynamics of Core-collapse Supernovae", J. Dolence, A. Burrows, J. Murphy, J. Nordhaus, 2013, Astrophysical Journal, 765, 110

"The Dominance of Neutrino-driven Convection in Core-collapse Supernovae", J. Murphy, J. Dolence, A. Burrows, 2013, Astrophysical Journal, 771, 52

"CASTRO: A New Compressible Astrophysical Solver. III. Multigroup Radiation Hydrodynamics", W. Zhang, L. Howell, A. Almgren, A. Burrows, J. Dolence, J. Bell, 2013, Astrophysical Journal Supplement Series, 204, 7

Calhoon , William

K. Kemenov, W. Calhoon, Jr., "Large-eddy simulations of a highly turbulent counterflow premixed flame", AIAA paper (accepted, id # 1741368), AIAA Science and Technology Forum and Exposition 2014: 52nd Aerospace Sciences Meeting, 2014;

K. Kemenov, W. Calhoon, Jr., "Large-scale strain rate effects on the premixed flame propagation in LES of a lean swirl-stabilized gas turbine combustor", AIAA paper 2013-0173,51nd Aerospace Sciences Meeting, Grapevine, TX, 2013.

Cameron-Smith , Philip

Juno Hsu, Michael J. Prather, Philip Cameron-smith, Dan Bergmann, Sensitivity of Stratospheric Dynamics to Uncertainty in O3 Production JGR, 2013.

Kirschke, Stefanie, et al., 2012: Three decades of methane sources and sinks: budgets and variations”. Nature Geoscience 10.1038/ngeo1955 (Accepted.

Lamarque, J.-F., et al..: Multi-model mean nitrogen and sulfur deposition from the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): evaluation of historical and projected future changes, Atmos. Chem. Phys., 13, 7997-8018, doi:10.5194/acp-13-7997-2013, 2013. http://www.atmos-chem-phys.net/13/7997/2013/acp-13-7997-2013.html

Silva, R.A., et al, Global premature mortality due to anthropogenic outdoor air pollution and the contribution of past climate change, Environmental Research Letters, 8(3), 034005 (034011 pp.)-034005 (034011 pp.), doi:10.1088/1748-9326/8/3/034005, 2013. http://iopscience.iop.org/1748-9326/8/3/034005/

Bowman, K. W., et al.: Evaluation of ACCMIP outgoing longwave radiation from tropospheric ozone using TES satellite observations, Atmos. Chem. Phys., 13, 4057-4072, doi:10.5194/acp-13-4057-2013, 2013. http://www.atmos-chem-phys.net/13/4057/2013/acp-13-4057-2013.html

Stevenson, D. S., et al.: Tropospheric ozone changes, radiative forcing and attribution to emissions in the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP), Atmos. Chem. Phys., 13, 3063-3085, doi:10.5194/acp-13-3063-2013, 2013. http://www.atmos-chem-phys.net/13/3063/2013/acp-13-3063-2013.html

Voulgarakis, A., et al.: Analysis of present day and future OH and methane lifetime in the ACCMIP simulations, Atmos. Chem. Phys., 13, 2563-2587, doi:10.5194/acp-13-2563-2013, 2013. http://www.atmos-chem-phys.net/13/2563/2013/acp-13-2563-2013.html

Young, P. J., et al.: Pre-industrial to end 21st century projections of tropospheric ozone from the Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP), Atmos. Chem. Phys., 13, 2063-2090, doi:10.5194/acp-13-2063-2013, 2013. http://www.atmos-chem-phys.net/13/2063/2013/acp-13-2063-2013.html

Lamarque, J.-F., et al.: “The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): overview and description of models, simulations and climate diagnostics”, Geosci. Model Dev., 6, 179-206, doi:10.5194/gmd-6-179-2013, 2013. http://www.geosci-model-dev.net/6/179/2013/gmd-6-179-2013.html

Car , Roberto

B. Santra, J. Klimes, A. Tkatchenko, D. Alfe, B. Slater, A. Michaelides, R. Car, and M. Scheffler, On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures, J. Chem. Phys.

L. Kong, X. Wu and R. Car, Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice, Phys. Rev. B 86, 134203 (2012)

Carlson , Joseph

M.T. Mustonen and J. Engel, Large-Scale Calculations of the Double-Beta Decay of 76Ge, 130Te, 136Xe, and 150Nd in the Deformed Self-Consistent Skyrme Quasiparticle Random-Phase Approximation, Phys. Rev. C 87 (2013) 064302.

G. Shen, L.E. Marcucci, J. Carlson, S. Gandolfi, R. Schiavilla, "Inclusive neutrino scattering off deuteron from threshold to GeV energies", Phys. Rev. C 86, 035503 (2012).

J. Carlson, Stefano Gandolfi and Alexandros Gezerlis, "Quantum Monte Carlo Approaches to Nuclear and Atomic Physics", Prog. Theor. Exp. Phys. 1, A209 (2012).

Michael McNeil Forbes, Stefano Gandolfi, Alexandros Gezerlis, "Effective-Range Dependence of Resonantly Interacting Fermions", Phys. Rev. A 86, 053603 (2012).

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, 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 $^{12}$C", Phys. Rev. Lett. 111, 092501 (2013)

S.A.~Coon, M.I.~Avetian, M.K.G.~Kruse, B.~van Kolck, P.~Maris and J.P.~Vary, Convergence properties of {\itshape ab initio} calculations of light nuclei in a harmonic oscillator basis, Phys. Rev. C86, 054002 (2012)}

P. Maris, J.P. Vary and P. Navratil, Structure of A = 7 - 8 nuclei with two- plus three-nucleon interactions from chiral effective field theory. Phys. Rev. C87 014327 (2013)

M.A.~Caprio, P.~Maris and J.P.~Vary, Emergence of rotational bands in ab initio no-core configuration interaction calculations of light nuclei, Phys. Lett. B719 179 (2013)

\item{P.~Maris, J.P.~Vary, S.~Gandolfi, J.~Carlson and S.C.~Pieper, {\it Properties of trapped neutrons interacting with \r

Cassak , Paul

(1) L. S. Shepherd and P. A. Cassak, Guide Field Dependence of 3D X-line Spreading During Collisionless Magnetic Reconnection,” J. Geophys. Res., 117, A10101 (2012).

(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., in press.

(3) 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., in press (doi: 10.1002/jgra.50479).

Ceder , Gerbrand

Ong, S. P. et al. Phase stability, electrochemical stability and ionic conductivity of the Li10?1MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors. Energy Environ. Sci. 6, 148 (2012).

Chakrabarti , Sukanya

Chakrabarti, Sukanya, "A New Probe of the Distribution of Dark Matter in Galaxies", 2013, ApJ, 771, 98C Chakrabarti, Sukanya, Magnelli, Benjamin, McKee, Christopher, F., Lutz, Dieter, et al., "Photometric Redshifts of Submillimeter Galaxies", 2013, ApJ, 773, 113C

Chan , Yuen-Dat

The Majorana Demonstrator Neutrinoless Double-Beta Decay Experiment, The MAJORANA Collaboration, arXiv:1308.1633, Advances in High Energy Physics 2013

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)

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," Nucl. Fusion 53, 093024 (2013)

D.J. Battaglia, C.S. Chang, S.M. Kaye, K. Kim, S. Ku1, 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,

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, accepted for publication D.J. Battaglia, C.S. Chang, S.M. Kaye, K. Kim, S. Ku1, 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, in press.

Chavas , Daniel

Chavas, D. R., and K. A. Emanuel, 2013. Equilibrium tropical cyclone size in an idealized state of axisymmetric radiative-convective equilibrium. J. Atmos. Sci.

Chelikowsky , James

1. M. Kim, K.H. Khoo and J.R. Chelikowsky: "Simulating liquid and amorphous silicon dioxide using real-space pseudopotentials," Physical Review B86, 054104 (2012).

2.R. Viswanatha, D. Naveh, J. R. Chelikowsky, L. Kronik, and D. D. Sarma: Magnetic properties of Fe/Cu co-doped ZnO Nanocrystals,'' J. of Phys. Chem. Lett. 3, 2009 (2012).

3. Z.-H. Huang, V. H. Crespi and J.R. Chelikowsky: "The electronic property of mixed-phase graphene/h-BN sheets using real-space pseudopotentials," Phys. Rev. B (under review.)

4. N. Sai, R. Gearba, J. R. Tritsch, W.-I. Chan, A. Dolocan, J. R. Chelikowsky, K.Leung, X. Zhu: "Understanding the Interfacial Dipole Field at the CuPc/C60 Interface: Theory and Experiment," J. Phys. Chem. Lett. 3, 2173 (2012).

5. N. Marom, F. Caruso, X. Ren, O. Hofmann, T. Korzdorfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke: "Benchmark of GW Methods for Azabenzenes," Phys. Rev. B bf 86, 245127 (2012).

6. N. Marom, R. A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko: "Many-body dispersion interactions in molecular crystal polymorphism," Ang. Chemie 52, 6629 (2013).

7. L.V. Besteiro, L. Tortajada, J. Souto, L.J. Gallego, J.R. Chelikowsky and M.M.G. Alemany: "Doping efficiency in n-type InP nanowires," Phys. Rev. B 88, 115310 (2013).

8. M. Kim and J.R. Chelikowsky: "Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials," Phys. Rev. B (under review.)

9. M. Jain, J. Deslippe, G. Samsonidze, M.L. Cohen, J.R. Chelikowsky and S.G. Louie: "Improved quasiparticle wavefunctions and mean field for G0W0 calculations: Diagonalization of the static-COHSEX operator," Phys. Rev. B (under review.)

10. T.-L. Chan, A. Lee and J.R. Chelikowsky: "Capacitance of ionized defect in crystalline materials, Phys. Rev. B (under review.)

Chen , Jacqueline

Valiev D.M., Zhu M., Bansal G., Kolla H., Law C.K., Chen J.H., (2013), Pulsating instability of externally forced premixed counterflow flame, Combustion and Flame 160(2), 285-294.

Chen , Yang

Benchmarking gyrokinetic simulations in a toroidal flux-tube, Y. Chen, S.E. Parker, W. Wan and R. Bravenec, to appear in November issue of Physics of Plasmas (2013)

A second-order semi-implicit delta-f method for hybrid simulation. J. Cheng, S.E. Parker, Y. Chen and D.A. Uzdensky, J. Comp. Phys. 245, 364 (2013)

Global gyrokinetic simulations of the H-mode tokamak edge pedestal, W. Wan, S. E. Parker, Y. Chen, R. J. Groebner, Z. Yan, A. Y. Pankin, and S. E. Kruger, Phys. Plasmas 20, 055902 (2013)

Comparison of Kinetic and Extended MHD Computational Models for the Linear Ion Temperature Gradient Instability in Slab Geometry, Dalton D. Schnack, Jianhua Cheng, Daniel Barnes and Scott Parker, Phys. Plasmas 20, 062106 (2013)

Gyrokinetic simulations of reverse shear Alfven eigenmodes in DIII-D plasmas, Y. Chen, T. Munsat, S. E. Parker, W. W. Heidbrink, M. A. Van Zeeland, B. J. Tobias, and C. W. Domier, Phys. Plasmas 20, 012109 (2013)

Linear gyrokinetic analysis of a DIII-D H-mode pedestal near the ideal ballooning threshold, E. Wang, X. Xu, J. Candy, R.J. Groebner, P.B. Snyder, Y. Chen, S.E. Parker, W. Wan, G. Lu , and J.Q. Dong, Nucl. Fusion 52, 103015 (2012)

Global Gyrokinetic Simulation of Tokamak Edge Pedestal Instabilities, W. Wan, S. E. Parker, Y. Chen, Z. Yan, R. J. Groebner, and P. B. Snyder, Phys. Rev. Lett. 109, 185004 (2012)

Cheng , Hai-Ping

1. Y.-N. Wu, X.-G. Zhang, and H.-P. Cheng. "Giant molecular magnetocapacitance." Phys Rev Lett, (2013) 110: 217205, DOI: 10.1103/PhysRevLett.110.217205.

2. Wu, Yu-Ning; Kebaili, Nouari; Cheng, Hai-Ping, Enhancement of Ag cluster mobility on Ag surface by chloridation, J. Chem. Phys.137, 184706 (2012)

3. R. Hamdan, A.F. Kemper, C. Cao, H.-P. Cheng. "Structure and functionality of bromine doped graphite." J Chem Phys (2013), 138(16): 164702, DOI: 10.1063/1.4801786.

4. Y. Wang and H.-P. Cheng. "Oxygen reduction activity on perovskite oxide surfaces: a comparative first-principles study of LaMnO3, LaFeO3 and LaCrO3." J Phys Chem C (2013), 117: 21062112.

5. Y.-P. Wang and H.-P. Cheng. "Absence of a Dirac cone in silicone on Ag(111): first-principles density functional calculations with a modified effective band structure technique." Phys Rev B (2013), 87: 245430, DOI: 10.1103/PhysRevB.87.245430.

6. I.-H. Chu, D. S. Kilin, and H.-P. Cheng. "First-Principles Studies of Photoinduced Charge Transfer in Noncovalently Functionalized Carbon Nanotubes." J Phys Chem C (2013), in print, DOI: 10.1021/jp402600m.

7.Jeffery D. Mottishawa, Dmitri Kilina, Hai-Ping Cheng, Valentin Karasievb, Qi Hua Fanc and Haoran Sun, "Elucidating the role of non-radiative processes in charge transfer of core-shell Si-SiO2 nanoparticles", Mol. Phys. (accepted 2013)

8. J.P. Trinastic, Y. Wang, and H.-P. Cheng. "First-principles study of Co concentration and interfacial resonance states in Fe1-xCox magnetic tunnel junctions." Phys Rev B (2013), accepted.

9. Y.-P. Wang, J.N. Fry, and H.-P. Cheng. "Electron transport through Ag-silicene-Ag junctions." Phys Rev B (2013), accepted.

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",JPCB (2013).

Childs , Hank

D.Camp ,E.W.Bethel, andH.Childs. Transitioning Data Flow-Based Visualization Software to Multi-Core Hybrid Parallelism. In 2nd International Workshop on Data-Flow Execution Models for Extreme Scale Computing (DFM 2013), pages 1–4, Edinburgh, Scotland, Sept. 2013.

Ching , Wai-Yim

1. S. Aryal, Paul, Rulis, W.Y. Ching, “Mechanical Properties and Electronic Structure of Mullite Phases using First-Principles Modeling”. J. Amer. Ceram. Soc. 95 [7] 2075 (2012).(Feature Article and Journal cover).

2. Neng Li, K.L. Yao and W.Y. Ching, “Density Functional Characterization of Carbon-Anion and Cation Doping impacts on Band Gap Engineering in SrTiO3”, (AIP Advances, 2012).

3. Yuxiang Mo, Paul Rulis, W.Y. Ching, “Electronic Structure and Optical Conductivities of 20 MAX-Phase Compounds”, Phys. Rev. B86, 165122-1-10 (2002).

4. Rick F. Rajter, Roger H. French, W.Y. Ching, Rudolf Podgornik and V. Adrian Parsegian, “Chirality-Dependent Properties of Carbon Nanotube: Electronic Structure, Optical Dispersion Properties, Hamaker Coefficients and van der Waals-London Dispersion Interactions”, Royal Society of Chemistry/Advances, RSC Adv., 824, 823–842 (2013). DOI: 10.1039/C2RA20083J.

5. Neng Li, K.L. Yao, G Zhong and W.Y. Ching, “Half-metallicity in the ferrimagnet [MnII(enH)(H2O)] [CrIII(CN)6]•H2O: Ab initio study”, Solid State Communication, 158-61-64 (2013). http://dx.doi.org/10.1016/j.bbr.2011.03.031

6. A. Misra and W.Y. Ching. “Ab initio multi-axial tensile stress-strain-failure behavior of crystalline hydroxyapatite”. Scientific Research, #:1488 (2013). DOI:10.1038/srep1488

7. S. Aryal, M. C. Gao, L. Ouyang, and P. Rulis, W. Y Ching,”Ab initio studies of Mo-based alloys: mechanical, elastic and vibrational properties”, Intermetallics. 38, 116-125 (2013)

8. W.Y. Ching, Yuxiang Mo, Sitaram Aryal and Paul Rulis, “Intrinsic mechanical properties of 20 MAX phase compounds”, J. Amer. Ceram. Soc. 1-6 (2013) DOI:10.111/jace.12376

9. C. C. Dharamawardhana, A. Misra, S. Aryal, P. Rulis, W. Y. Ching, “Role of Interatomic Bonding in the Mechanical Anisotropy and Interlayer Cohesion of CSH Crystals”, Cement and Concrete Research, 52, 123-130 (2013).

10. C. C. Dharamawardhana, R. Sakidja and W. Y. Ching, “Temperature dependent mechanical properties of Mo-Si-B compounds via ab initio molecular dynamics”, APL-Materials. 1, 012106-1-6 (2013); doi: 10.1063/ 1.4809539 (2013) (Editor’s choice for inaugural Jouranl)

11. Neng Li, C. C. Dharamawardhana and W.Y. Ching, “Intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC”, Solid State Communication, accepted and in press (2013).

12. Neng Li and W.Y. Ching, “Structural, electronic and optical properties of a large random network model of amorphous SiO2 glass”, J. Non-crystalline Solids. Available online 11 June 2013: http://dx.doi.org/10.1016/j.jnoncrysol.2013.04.049. (2013).

13. Liaoyuan Wang, Paul Rulis, W. Y. Ching, “Calculation of core-level excitation in some MAX phase compounds”, J. Appl. Phys. 114, 023708 (2013). doi: 10.1063/ 1.4813221(2013).

14. Neng Li, C. C. Dharamawardhana and W.Y. Ching, “Intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC”. Solid State Communication (accepted, 2013).

15. 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 “, submitted to Microscopy and Microanalysis.

16. J. Eifler, R. Tai, Paul Rulis, and W.Y. Ching, “Computational study of a heterostructural model of type collagen and implementation of an amino acid potential model applicable to large proteins”, submitted to Acta Biomaterialia.

17. 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-x.

Chivers , Daniel

Timothy J. Aucott, Mark S. Bandstra, Victor Negut, Daniel H. Chivers, Reynold J. Cooper, and Kai Vetter, Routine Surveys for Gamma-Ray Background Characterization, IEEE Transactions on Nuclear Science, April 2013, Volume: 60, Issue: 2, pp. 1147-1150.

Timothy J. Aucott, Mark S. Bandstra, Victor Negut, Joseph Curtis, Daniel H. Chivers, and Kai Vetter, Effects of Background on Gamma-Ray Detection for Mobile Spectroscopy and Imaging Systems, IEEE Transactions on Nuclear Science

Choi , YongMan

J. Y. Cheon, T. Kim, Y. Choi, H. Y. Jeong, J. Kim, Y. J. Sa, T.-H. Yang, K. Kwon, O. Terasaki, G.-G. Park, S. H. Joo, R. R. Adzic, “Self-supported ordered nanoporous porphyrinic carbons exhibiting platinum-like electrocatalytic activity for oxygen reduction,” Scientific Reports, 3, Article Number: 2715 (2013).

S. Choi, S. Yoo, J. Kim, S. Park, A. Jun, J. Shin, H. Jung, Y. Choi, M. Liu, G. Kim, “Highly efficient and robust cathode materials for low-temperature solid oxide fuel cells: PrBa0.5Sr0.5Co2-xFexO5+,” Scientific Reports, 3, Article Number: 2426 (2013).

M. Al-Hazmi, Y. Choi, A. W. Apblett, “Synthesis of zirconium oxide at low temperature using zirconium benzilate as a single source precursor,” Science of Advanced Materials, accepted.

K. Kuttiyiel, K. Sasaki, Y. Choi, D. Su, P. Liu, and R. R. Adzic, “Nitride Stabilized PtNi Core–Shell Nanocatalyst for high Oxygen Reduction Activity,” Nano Letters, 12, 6266 (2012).

K. Gong, Y. Choi, M. B. Vukmirovic, P. Liu, C. Ma, D. Su, R. R. Adzic, “Tetrahedral Palladium Nanocrystals: A New Support for Platinum Monolayer Electrocatalysts with High Activity and Stability in the Oxygen Reduction Reaction,” Zeitschrift für Physikalische Chemie, (invited), 226, 1025 (2012).

K. Sasaki, H. Naohara, Y. Choi, Y. Cai, W.-F. Chen, P. Liu, R. R. Adzic, “Highly Durable Pt Monolayer on PdAu Nanoparticle Electrocatalysts for the Oxygen Reduction Reaction,” Nature Communications, 3, 1115 (2012).

Chou , Mei-Yin

"Hydrogen Interaction with the Al Surface Promoted by Subsurface Alloying with Transition Metals," F. Zhang, Y. Wang, and M. Y. Chou, J. Phys. Chem. C 116, 18663-18668 (2012).

"Diffusion of Si and C Atoms on and between Graphene Layers," L. Xian and M. Y. Chou, J. Phys. D: Appl. Phys. 45, 455309 (2012)

"Surface Passivation and Orientation Dependence in the Electronic Properties of Silicon Nanowires, " K. Zhuo and M. Y. Chou, J. Phys.: Condensed Matter 25, 145501/1-11 (2013)

"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 (in press)

Choudhary , Alok

C. Jin, Q. Fu, H. Wang, A. Agrawal, W. Hendrix, W. Liao, M. Patwary, A. Banerjee, A. Choudhary. Solving Combinatorial Optimization Problems using Relaxed Linear Programming: A High Performance Computing Perspective. BigMine-13, the 2nd International Workshop on Big Data, Streams and Heterogeneous Source Mining: Algorithms, Systems, Programming Models and Applications, August 2013.

Bharath Pattabiraman, Stefan Umbreit, Wei-keng Liao, Alok Choudhary, Vassiliki Kalogera, Gokhan Memik, and Frederic Rasio. A Parallel Monte Carlo Code for Simulating Collisional N- body Systems. The Astrophysical Journal Supplement, IOP Publishing, February 2013.

Md. Mostofa Ali Patwary, Diana Palsetia, Ankit Agrawal, Wei-keng Liao, Fredrik Manne, and Alok Choudhary. A New Scalable Parallel DBSCAN Algorithm Using the Disjoint-Set Data Structure. In International Conference for High Performance Computing, Networking, Storage and Analysis, November 2012.

Papers accepted to be published: 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, accepted for presentation and publication in the proceedings of the Workshop on Interfaces and Architectures for Scientific Data Storage, September 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, accepted for presentation and publication in the proceedings of the IEEE Symposium on Large-Scale Data Analysis and Visualization, October 2013

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, accepted for presentation and publication in the proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, November 2013.

Chu , Jhih-Wei

1. Gross, A.S. and Chu, J.-W., On the Molecular Origins of Biomass Recalcitrance: The Interaction Network and Solvation Structures of Cellulose Microfibrils. J. Phys. Chem. B, 2010. 114(42): p. 13333- 13341.

2. Brokaw, J.B. and Chu, J.-W., On the Roles of Substrate Binding and Hinge Unfolding in Conformational Changes of Adenylate Kinase. Biophys. J., 2010. 99(10): p. 3420-3429.

3. Silvestre-Ryan, J., Lin, Y., and Chu, J.-W., “Fluctuograms” Reveal the Intermittent Intra-Protein Communication in Subtilisin Carlsberg and Correlate Mechanical Coupling with Co-Evolution. Plos Comput. Biol., 2011. 7(3): p. e1002023.

4. Cho, H. M.; Gross, A. S.; Chu, J.-W., Dissecting Force Interactions in Cellulose Deconstruction Reveals the Required Solvent Versatility for Overcoming Biomass Recalcitrance. J. Am. Chem. Soc. (2011), 133, 14033-14041.

5. Gross, S. A.; Bell, A. T.; Chu, J.-W., The Thermodynamics of Cellulose Solvation in Water and the Ionic Liquid 1-Butyl-3-Methylimidazolim Chloride. J. Phys. Chem. B (2011), 155, 13433-13440.

6. Lin, Y.; Silvestre-Ryan, J.; Himmel, M. E.; Crowley, M. F.; Beckham, G. T.; Chu, J.-W., Protein Allostery at the Solid-Liquid Interface: Endoglucanase Attachment to Cellulose Affects Glucan Clenching in the Binding Cleft. J. Am. Chem. Soc. (2011), 133, 16617-16624.

7 Chang, R.; Gross, S. A.; Chu, J.-W., Degree of Polymerization of Glucan Chains Shapes the Melting and Structure Fluctuations of a Cellulose Microfibril. J. Phem. Chem. B (2012), 116, 8074-8083.40.

8. Gross, S. A.; Bell, A. T.; Chu, J.-W., Entropy of Cellulose Dissolution in Water and in the Ionic Liquid 1- Butyl-3-Methylimidazolim Chloride. Phys. Chem. Chem. Phys. (2012), 14, 8425-8430.

9. Gross, S. A.; Bell, A. T.; Chu, J.-W., Preferential Binding of Lithium Chloride Enables Cellulose Dissolution in N,N-Dimethylacetamide. J. Phys. Chem. B (2013), 177, 3280-3286.

10. Shang, B.Z., Chang, R., and Chu, J.-W., Systems-level modeling with molecular resolution elucidates the rate-limiting mechanisms of cellulose decomposition by cellobiohydrolases. J. Biol. Chem. (2013), DOI: 10.1074/jbc.M113.497412.48.

11. Lin, Y., Beckham, G.T., Himmel, M.E., F., C.M.L., and Chu, J.-W., Endoglucanase Peripheral Loops Facilitate Complexation of Glucan Chains on Cellulose via Adaptive Coupling to the Emergent Substrate Structures. J. Phys. Chem. B (2013), 117, 10750–10758.45.

Chuang , Catherine

Chuang, C. C., J. Kelly, J. S. Boyle, and S. Xie, 2012: Sensitivity of aerosol indirect effects to cloud nucleation and autoconversion parameterizations in short-range weather forecasts during the May 2003 aerosol IOP, J. Adv. Model. Earth Syst., doi:10.1029/2012MS000161, Published: Sep 2012.

Chuang, C., Mirin, A., Cameron-Smith, P., and Bergmann, D, 2013: Evaluation of Simulated Aerosols and Clouds in CAM5 with Different Representation of Aerosol Microphysics, DOR ASR Scientific Meeting, http://asr.science.energy.gov/meetings/stm/posters/view?id=793.

Claffy , Kimberly

A. Dainotti, A. King, K. Claffy, F. Papale, and A. Pescap�, �Analysis of a "/0" Stealth Scan from a Botnet", in Internet Measurement Conference (IMC), Nov 2012.

K. Benson, A. Dainotti, k. claffy, and E. Aben, �Gaining Insight into AS-level Outages through Analysis of Internet Background Radiation", in Traffic Monitoring and Analysis Workshop (TMA), Apr 2013. A. King, A. Dainotti, B. Huffaker, and k. claffy, �A Coordinated View of the Temporal Evolution of Large-scale Internet Events", Computing, Jan 2013.

Cohen , Bruce

B. I. Cohen, A. M. Dimits, and D. J. Strozzi, “ A grid-based binary model for Coulomb collisions in plasmas,” J. Comp. Phys. 234, 33 (2013) (LLNL-JRNL-536451)

A.M. Dimits, B.I. Cohen, R. Caflisch, M.S. Rosin, L.F. Ricketson, “Higher-order Time Integration of Coulomb Collisions in a Plasma Using Langevin Equations”, J. Comp. Phys. 242, 561 (2013) . (August 28, 2012) (LLNL-JRNL-577312).

B. I. Cohen, A. M. Dimits, L. Divol, F. Fiuza, A. J. Kemp, and D. J. Strozzi, “A PIC-Fluid Hybrid Algorithm for Multi-scale Simulations of Laser-plasma Interactions”, submitted to IEEE Trans. Plasma Sci., July, 2013 (LLNL-PROC-640094).

In review: Laser-plasma interactions for fast ignition, A.J.Kemp, F.Fiuza, A.Debayle, T.Johzaki, W.B.Mori, P.Patel, Y.Sentoku, L.Silva (submitted to Nuclear Fusion as invited review paper) Published:

C. Bellei, L. Divol, A. J. Kemp, M. H. Key, D. J. Larson, D. J. Strozzi, M. M. Marinak, M. Tabak, and P. K. Patel, "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).

In preparation: C.Bellei et al., Plasma-Optics of Fast Electrons for Improved Coupling in Fast Ignition.

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)

E. B. Hooper, C. R. Sovinec, R. Raman, F. Ebrahimi and J. E. Menard, "Resistive MHD simulations of helicity-injected startup plasmas in NSTX." Phys. Plasmas, in press.

E. Wang, X. Xu, J. Candy, R.J. Groebner, P.B. Snyder, Y. Chen, S.E. Parker, W. Wan, G. Lu and J.Q. Dong, “Linear gyrokinetic analysis of a DIII-D H-mode pedestal near the ideal ballooning threshold,” Nucl. Fusion 52, 103015 (2012).

R.V. Bravenec, Y. Chen, J. Candy, W. Wan, S. Parker, submitted to Phys. Plasmas, Aug., 2013

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., accepted for publication (2013)

M. Dorf. R. H. Cohen, and A. N. Simakov, On the applicability of the standard approaches for evaluating a neoclassical radial electric field in a tokamak edge region, Phys. Plasmas, accepted for publication 2013.

Cohen , Marvin

K.T. Chan, B.D. Malone, and M.L. Cohen, �Electron-phonon coupling and superconductivity in arsenic under pressure,� Phys. Rev. B 86, 094515 (2012). [Erratum: Phys. Rev. B 87, 179905 (2013)]

B.D. Malone and M.L. Cohen, �Quasiparticle semiconductor band structures including spin-orbit interactions,� J. Phys.: Condens. Matter 25, 105503 (2013).

B.C. Johnson, B. Habert, S. Deshmukh, B.D. Malone, M.L. Cohen, J.C. McCallum, J.S. Williams, and J.E. Bradby, �Evidence for the R8 Phase of Germanium,� Phys. Rev. Lett 110, 08550(2013)

J. Deslippe, G. Samsonidze, M. Jain, M.L. Cohen, and S.G. Louie, �Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: A modified static remainder approach,� Phys Rev. B 87, 165124 2013

S. Coh, W. Gannett, A. Zettl, M.L. Cohen, and S.G. Louie, �Surface atom motion to move iron nanocrystals through constrictions in carbon nanotubes under the action of an electric current,� Phys. Rev. Lett. 110, 185901 (2013).

S. Coh, S.G. Louie, and M.L. Cohen, �Theoretical study of solid iron nanocrystal movement inside a carbon nanotube,� Phys. Rev B 88, 045424 (2013).

Colella , Phillip

S. Molins, D. Trebotich, C. I. Steefel and C. Shen, "An Investigation of the Effect of Pore Scale Flow on Average Geochemical Reaction Rates Using Direct Numerical Simulation", Water Resour. Res., 48(3) W03527, DOI:10.1029/2011WR011404, 2012

S.L. Cornford, D.F. Martin, D.T. Graves, D.F. Ranken, A.M. Le Brocq, R.M. Gladstone, A.J. Payne, E.G. Ng, W.H. Lipscomb, "Adaptive mesh, finite volume modeling of marine ice sheets", Journal of Computational Physics, 232(1):529-549, 2013

P.S. Li, D.F. Martin, R.I. Klein, and C.F. McKee, "A Stable, Accurate Methodology for High Mach Number, Strong Magnetic Field MHD Turbulence with Adaptive Mesh Refinement: Resolution and Refinement Studies", The Astrophysical Journal Supplement Series, 2012

G.V. Vogman and P. Colella. “Continuum Kinetic Model for Low-Collisionality Plasmas Using Adaptive Mesh Refinement.” European Physical Society (EPS) 40th Conference on Plasma Physics – Espoo, Finland, Jul 2013

Colgan , James

X. Ren, T. Pfluger, S. Xu, J. Colgan, M. S. Pindzola, A. Senftleben, J. Ullrich, and A. Dorn, Strong molecular alignment dependence of H2 electron impact ionization dynamics, Physical Review Letters 109, 123202 (September 2012)

M. F. Ciappina, M. S. Pindzola, and J. Colgan, Fully differential cross sections for O+8 impact ionization of Li, Physical Review A 87, 042706 (April 2013)

J. Colgan, D. P. Kilcrease, N. H. Magee, G. S. J. Armstrong, J. Abdallah, M. E. Sherrill, C. J. Fontes, H. L. Zhang, and P. Hakel, Light element opacities from ATOMIC, High Energy Density Physics 9, 369 (June 2013)

M. F. Ciappina, M. S. Pindzola, and J. Colgan, Non-perturbative calculations of single and double ionization of He by swift U+92 projectiles, Journal of Physics B 46, xxxxxx (September 2013)

G. S. J. Armstrong, J. Colgan, and M. S. Pindzola, Energy and angle differential cross sections for the electron-impact ionization of Na and Mg, Physical Review A 88, xxxxxx (October 2013)

Collins , William

1. Bond, T., S. J. Doherty, D. W. Fahey, P. M. Forster, T. Berntsen, O. Boucher , B. DeAngelo, M. G. Flanner , S. Ghan , B. Kärcher , D. Koch , S. Kinne, Y. Kondo, P. K. Quinn, M. C. Sarofim, M. G. Schultz, M. Schulz , C. Venkataraman, H. Zhang, S. Zhang, N. Bellouin, S. Guttikunda, P. K. Hopke, M. Z. Jacobson, J. W. Kaiser, Z. Klimont, U. Lohmann, J. P. Schwarz, D. Shindell, T. Storelvmo, S. G. Warren, and C. Zender, 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. Evans, P. Micikevicius, J. Larkin, J. Rosinski, J.Schwarzmeier, M. A. Taylor, 2013: "Progress toward accelerating HOMME for hybrid multi-core architectures." Int. J. High Perf. Comp. Appl., in press, doi: 10.177/1094342012462751.

3. Jia, J., J. C. Hill, K. J. Evans, G. I. Fann, 2013: "A spectral deferred correction method in time applied to solving the shallow water equations," Mon. Wea. Rev., in press, doi: http://dx.doi.org/10.1175/MWR-D-12-00048.1

4. Keyes, D., L. McInnes, 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., W.C. Keene, R. C. Easter, R. Sander, A. Kerkweg, D. Erickson, 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., R. Klein, J. Tannahill, D. Ivanova, S. Brandon, D. Domyancic, and Y. Zhang, 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., B.H. Samset, M. Schulz, Y. Balkanski, S. Bauer, T.K. Berntsen, H. Bian, N. Bellouin, M. Chin, T. Diehl, R.C. Easter, J. Feichter, S. J. Ghan, D. Hauglustaine, T.Iversen, S. Kinne, A. Kirkevåg, J.-F. Lamarque, G. Lin, X. Liu, M.T. Lund, G. Luo, X. Ma, T. van Noije, J.E. Penner, P. J. Rasch, A. Ruiz, Ø. Seland, R.B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, P. Wang, Z. Wang, L. Xu, H. Yu, F. Yu, J.-H. Yoon, K. Zhang, H. Zhang, C. Zhou, 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., G. Myhre, M. Schulz, Y. Balkanski, S. Bauer, T. K. Berntsen, H. Bian, N. Bellouin, T. Diehl, R. C. Easter, S. J. Ghan, T. Iversen, S. Kinne, A. Kirkevåg, J.-F. Lamarque, G. Lin, X. Liu, J. Penner, Ø. Seland, R.B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, 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, J. Kazil, and L. R. Leung, 2013: Numerical issues associated with compensating and competing processes in climate models: An example from ECHAM-HAM. Geosci. Model Dev., 6, 861–874.

1. Conley, A.J., J.-F. Lamarque, F. Vitt, W.D. Collins, and J. Kiehl, 2013: PORT, a CESM tool for the diagnosis of radiative forcing. Geosci. Model Dev., 6, 469–476, doi:10.5194/gmd-6-469-2013.

2. Flato, Gregory,W. Collins, et al., 2013: Chapter 9: Evaluation of Climate Models. Working Group I contribution to the IPCC Fifth Assessment Report Climate Change 2013: The Physical Science Basis (WGI AR5). (Reports)

3. Holm, J.A., J.Q. Chambers, K. Jardine. MEGAN-CLM sensitivity testing and parameter variability. (in progress)

4. Holm, J.A., J.Q. Chambers, W.D. Collins. Impacts of prolonged disturbance from a Central Amazonian forest: lessons from a gap model for future model improvement. (in progress)

5. Hurrell, J.;J.-F. Lamarque;W.D. Collins; et al., 2013: The Community Earth System Model: A Framework for Collaborative Research. In press, Bulletin of the American Meteorological Society, BAMS-D-12-00121.

6. Jones, A. D., Calvin, K. V., Collins, W.D., & Edmonds, J. (2013). Towards a more consistent treatment of land-use change within climate assessment. Presented at the Impacts World 2013, International Conference on Climate Change Effects, Potsdam. (Published proceedings)

7. Jones, A.D., W.D. Collins, M.S. Torn (2013), On the additivity of radiative forcing between land use change and greenhouse gases, Geophys. Res. Lett., 40, doi:10.1002/grl.50754.

8. Jones, A.D., W.D. Collins, et al. 2013. Greenhouse Gas Policy Influences Climate via Direct Effects of Land-Use Change. J. Climate, 26, 3657–3670. doi: http://dx.doi.org/10.1175/JCLI-D-12-00377.1

9. Li, F., D. Rosa, W.D. Collins, M.F. Wehner (2012), ‘‘Super-parameterization’’: A better way to simulate regional extreme precipitation? J. Adv. Model. Earth Syst., 4, M04002, doi 10.1029/2011MS000106.

10. Li, Fuyu, W.D. Collins, M.F. Wehner, L.R. Leung, 2013: Hurricanes in an aquaplanet world: Implications of the impacts of external forcing and model horizontal resolution. J. Advances Modeling Earth Systems, VOL. 5, 1–12, doi:10.1002/jame.20020, 2013.

11. O’Brien, T. A., F. Li, W.D. Collins, et al. 2013: Observed scaling in clouds and precipitation and scale incognizance in regional to global atmospheric models. Journal of Climate, In Press , doi:10.1175/JCLI-D-13-00005.1.

12. Pressel, K.G., and W.D. Collins. First-order Structure Function Analysis of Statistical Scale Invariance in the AIRS-Observed Water Vapor Field. J. Climate, 25(16):5538--5555, 2012.

13. Rosa, D., J. F. Lamarque, W.D. Collins. Global transport of passive tracers in conventional and superparameterized climate models: Evaluation of multi-scale methods. J. Adv. In Modeling Earth Systems, 4:M10003, 2012.

14. Tang, J. Y., W. J. Riley (2013a), A new top boundary condition for modeling surface diffusive exchange of a generic volatile tracer: Theoretical analysis and application to soil evaporation, Hydrology and Earth System Sciences, 17, doi:10.5194/hess-17-873-2013, 873-893.

15. Tang, J. Y., Riley, W. J. (2013) Impacts of a new bare-soil evaporation formulation on site, regional, and global surface energy and water budgets in CLM4, J. Adv. Model. Earth Syst., 5, doi:10.1002/jame.20034.

16. Tang, J. Y., Riley, W. J., Koven, C. D., and Subin, Z. M. (2013) CLM4-BeTR, a generic biogeochemical transport and reaction module for CLM4: model development, evaluation, and application. Geosci. Model Dev., 6, 127-140, doi:10.5194/gmd-6-127-2013.

1. Kalenderski S, G Stenchikov, C Zhao. 2013. “Modeling a typical winter-time dust event over the Arabian Peninsula and the Red Sea.” Atmospheric Chemistry and Physics, 13, 1999–2014. DOI: 10.5194/acp-13-1999-2013.

2. Koven, C. D., W. J. Riley, and A. T. Stern (2013a), Analysis of permafrost thermal dynamics and response to climate change in the CMIP5 Earth System Models, J. Climate, 26, 10.1175/JCLI-D-12-00228.1, 1877-1900.

3. Koven, C. D., W. J. Riley, Z. M. Subin, J. Y. Tang, M. S. Torn, W. C. Collins, G. B. Bonan, D. M. Lawrence, and S. C. Swenson (2013b), The effect of vertically-resolved soil biogeochemistry and alternate soil C and N models on C dynamics of CLM4, Biogeosciences Discussions, 10, doi:10.5194/bgd-10-7201-2013, 7201-7256.

4. Koven, C., Boreal carbon loss due to poleward shift in low-carbon ecosystems. Nature Geoscience. (accepted)

5. Melton, J. R., . . . W. J. Riley, et al. (2013), Present state of global wetland extent and wetland methane modelling: Conclusions from a model inter-comparison project (WETCHIMP), Biogeosciences, 10, doi:10.5194/bg-10-753-2013, 753-788.

6. Meng, L., . . . W. J. Riley, Z. M. Subin, et al. (2012), Sensitivity of wetland methane emissions to model assumptions: application and model testing against site observations, Biogeosciences, 9,ISI:000306976100030, Doi 10.5194/Bg-9-2793-2012, 2793-2819.

7. Shi, X, J Mao, PE Thornton, M Huang. 2013. Spatiotemporal patterns of evapotranspiration in response to multiple environmental factors simulated by the Community Land Model, Environmental Research Letter, doi:10.1088/1748-9326/8/2/024012. (accepted)

8. Subin, Z. M., C. D. Koven, W. J. Riley, M. S. Torn, D. M. Lawrence, and S. C. Swenson (2013), Effects of Soil Moisture on the Responses of Soil Temperatures to Climate Change in Cold Regions, J. Climate, 26, DOI: 10.1175/JCLI-D-12-00305.1, 3139-3158. 10. Subin, Z. M., C. D. Koven, W. J. Riley, M. S. Torn, et al. 2012. Effects of Soil Moisture on the Responses of Soil Temperatures to Climate Change in Cold Regions. Journal of Climate. (in press) 11. Wania, R., … W. J. Riley, Z. M. Subin, et al. (2013), Present state of global wetland extent and wetland methane modelling: Methodology of a model intercomparison project (WETCHIMP), Geoscientific Model Development, 6, doi:10.5194/gmd-6-617-2013, 617-641.

Compo , Gil

Broennimann, S., A.N. Grant, G.P. Compo, T. Ewen, T. Griesser, A. M. Fischer, M. Schraner, and A. Stickler, A multi-data set comparison of the vertical structure of temperature variability and change over the Arctic during the past 100 years.Climate Dynamics, 39, 1577-1598, 2012, doi:10.1007/s00382-012-1291-6.

Broennimann, S., O. Martius, H. von Waldow, C. Welker, J. Luterbacher, G.P. Compo, P.D. Sardeshmukh, and T. Usbeck, Extreme winds at northern mid-latitudes since 1871. Meteorol. Zeit., 21, 13-27, doi:10.1127/0941-2948/2012/0337, 2012.

Compo, G.P., P.D. Sardeshmukh, J.S. Whitaker, P.D. Jones, P. Brohan, and C. McColl, Independent confirmation of global land warming with the use of station temperatures. Geophys. Res. Lett., 40, 12, 3170-3174, doi:10.1002/grl.50425, 2013. (Cover Article)

Wang, X.L., Y. Feng, G.P. Compo, V.R. Swail, F.W. Zwiers, R.J. Allan, and P.D. Sardeshmukh, Trends and low frequency variability of extra-tropical cyclone activity in the ensemble of Twentieth Century Reanalysis. Cli. Dyn., in press, doi:10.1007/s00382-012-1450-9, 2013.

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

Yang, C., and B. S.Giese, El Nino Southern Oscillation in an ensemble ocean reanalysis and coupled climate models, J. Geophys. Res. Oceans, 118, doi:10.1002/jgrc.20284, 2013.

Cooper , Valentino

1. W. S. Choi, H. Jeen, J. H. Lee, S. S. A. Seo, V. R. Cooper, K. M. Rabe and H. N. Lee Reversal of the lattice structure of SrCoOx epitaxial thin films using real-time optical spectroscopy and first-principles calculations Phys. Rev. Lett. 111, 097401 (2013)

2. J. R. Morris, C. I. Contescu, M. F. Chisholm, V. R. Cooper, J. Guo, L. He, Y. Ihm, E. Mamontov, Y. B. Melnichenko, R. J. Olsen, S. Pennycook, M. B. Stone, H. Zhang and N. C. Gallego Modern approaches to studying gas adsorption in nanoporous carbons J. Mater. Chem. A 1, 9341 (2013)

3. V. R. Cooper, J. R. Morris, S. Takagi and D. J. Singh La-driven morphotropic phase boundary in the Bi(Zn1/2Ti1/2)O3-La(Zn1/2Ti1/2)O3-PbTiO3 solid solution Chem. Mater. 24, 4477 (2012)

4. H Liu, V. R. Cooper, S. Dai and D.E. Jiang Windowed carbon nanotubes for efficient CO2 removal J. Phys. Chem. Lett. 3, 3343 (2012)

5. Y. Ihm, V. R. Cooper, L. Peng and J. R. Morris The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite J. Phys.:Condens. Matter 24, 424205 (2012)

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 (in press).

Cummings , Peter

1. P. Ganesh, P. R. C. Kent, and D. Jiang. ?Solid electrolyte interphase formation and electrolyte reduction at Li-ion battery graphite anodes: a first-principles molecular dynamics study Journal of Physical Chemistry C 116 24476 (2012)

2. C. J. Karwacki, P. Ganesh, P. R. C. Kent, W. O. Gordon, G. W. Peterson, J. J. Niu, and Y. Gogotsi. ?Structure-activity relationship of Au-ZrO2 catalyst on formation of hydroxyl groups and its influence on CO oxidation?. Journal of Materials Chemistry A 1 6051 (2013).

3. Daniela M. Anjos, Alexander I. Kolesnikov, Zili Wu, Yu Cai, Matthew Neurock, Gilbert M. Brown, Steven H. Overbury, Carbon, 52, I50-I57, 2013.

4. Song Li, Guang Feng, Jos?eobardo Ba?os, Gernot Rother, Pasquale F. Fulvio, Sheng Dai, Peter T. Cummings, Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids, Journal of Physical Chemistry C, 2013. (Accepted, DOI: 10.1021/jp406381g)

5. Song Li, Kee Sung Han, Guang Feng, Edwards W. Hagaman, Lukas Vlcek, Peter T. Cummings, Dynamic and Structural Properties of Room Temperature Ionic Liquids near Silica and Carbon Surfaces, Langmuir, 2013, 29(31), 9744-9749.

6. Yu Xie and P. R. C. Kent. ?Hybrid density functional study of structural and electronic properties of functionalized Ti(n+1)X(n) (X=C,N) monolayers?. Physical Review B 87 235441 (2013)

Song Li, Guang Feng, Jose Leobardo Banuelos, Gernot Rother, Pasquale F. Fulvio, Sheng Dai, Peter T. Cummings, Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids, Journal of Physical Chemistry C, 2013, 117(35),18251-18257.

Song Li, Xiongce Zhao, Yiming Mo, Peter T. Cummings, William T. Heller, Human serum albumin interactions with C60 fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations, Journal of Nanoparticle Research, 2013 15(7),1769.

Song Li, Kee Sung Han, Guang Feng, Edwards W. Hagaman, Lukas Vlcek, Peter T. Cummings, Dynamic and Structural Properties of Room Temperature Ionic Liquids near Silica and Carbon Surfaces, Langmuir, 2013, 29(31), 9744-9749.

W. R. French, C. R. Iacovella, i. Rungger, A. Souza, S. Sanvito and P. T. Cummings, Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions, Nanoscale, 5 3654-3659, 2013. W. R. French, C. R. Iacovella, i. Rungger, A. Souza, S. Sanvito and P. T. Cummings, Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions, Journal of Physical Chemistry Letters, 4 887���������891,

L. Wan, C. R. Iacovella, T. Nguyen, H. Docherty, and P. T. Cummings, Confined fluid and the fluid-solid transition: The evidence from free energy calculations, Physical Review B, 86, 214105, 2012.

W. R. French, C. R. Iacovella, and P. T. Cummings Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, ACS Nano, 6, 2779, 2012.

Shan Guo, Timothy C. Moore, Christopher R Iacovella, L. Anderson Strickland, and Clare McCabe. Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry, JCTC, in press, 2013

P. Morgado, J. Black, J. B. Lewis, C. R. Iacovella, C., McCabe, L. F. G. Martins, and E. J. M. Felipe, "Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane + perfluorohexane)", Fluid Phase Equilibria, in press, 2013

French WR, Pervaje A, Santos A, Iacovella CR, Cummings PT, GPU-Enabled Large-Scale Statistical Study of Size-Dependent Failure in Elongating Gold Nanowires, submitted JCTC, 2013.

Curfman , Lois Mcinnes

L.C. McInnes, B. Smith, H. Zhang, R. Mills, "Hierarchical and Nested Krylov Methods for Extreme-Scale Computing", accepted for publication in Parallel Computing, 2013.

Daggett , Valerie

Bromley, D., Anderson, P.C., Daggett, V. Structural consequences of mutations to the alpha-tocopherol transfer protein associated with the neurodegenerative disease ataxia with vitamin E deficiency. Biochemistry, 52:4264-4273, 2013.

Hopping, G., Kellock, J., Caughey, B., Daggett, V. The designed trpzip-3 beta-hairpin inhibits amyloid formation in two different amyloid systems. ACS Medicinal Chemistry Letters , 4:824-828, 2013.

Schmidlin, T., Ploeger, K., Jonsson, A.L. Daggett, V. Early steps in thermal unfolding of superoxide dismutase 1 are similar to the conformational changes associated with the ALS-associated A4V mutation. Protein Engineering, Design and Selection, 26: 503-513, 2013. (Cover article)

Wang, D., McCully, M.E., Luo, Z., McMichael, J., Tu, A., Daggett, V., Regnier, M. Structural and function consequences of cardiac tropinin C L57Q and I61Q Ca2+-desensitizing variants. Archives of Biochemistry and Biophysics, 535: 68-75, 2013.

Rizzuti, B., Daggett V. Using simulations to provide the framework for experimental protein folding studies. Archives of Biochemistry and Biophysics, 531: 128-135, 2013.

McCully M.E., Beck D.A.C., Daggett V. Promiscuous contacts and heightened dynamics increase thermostability in an engineered variant of the engrailed homeodomain. Protein Engineering & Selection, 26:35-45, 2013.

Towse C.L., Daggett V. When a domain is not a domain, and why it is important to properly filter proteins in databases. BioEssays, 34:1060-1069, 2012. (Cover article) McCully M.E., Beck D.A.C., Daggett V. Multimolecule test-tube simulations of protein unfolding and aggregation. Proceedings of the National Academy of Sciences USA, 109:17851-17856 2012.

Damrauer , Niels

Vallett, Paul J.; Snyder, Jamie L.; Damrauer, Niels H. Tunable Electronic Coupling and Driving Force in Structurally Well Defined Tetracene Dimers for Molecular Singlet Fission: A Computational Exploration Using Density Functional Theory. J. Phys. Chem. A, In press (2013).

Davidson , Ronald

1. E.V. Belova, N.N. Gorelenkov, E.D. Fredrickson, H.L. Berk, G.J. Kramer, S.S. Medley, Numerical Simulations of NBI-driven GAE modes in L-mode and H-mode Discharges in NSTX, Proceedings of the 24th Int. Conf. San-Diego CA, 2012, paper IAEA-TH/P6-16 (International Atomic Energy Agency, Vienna, 2012).

2. E. D. Fredrickson, N. Gorelenkov, E. Belova, et al., �Observation of Global Alfven Eigenmode Avalanche events on the National Spherical Torus Experiment�, Nucl. Fusion 52, 043001 (2012).

3. M. R. Brown, C. D. Cothran, T. Gray, C. E. Myers, and E. V. Belova, "Spectroscopic observation of simultaneous bi-directional reconnection outflows in a laboratory plasma", Phys. Plasmas 19, 080704 (2012).

Demmel , James

Authors: James Demmel, David Eliahu, Armando Fox, Shoaib Kamil, Ben Lipshitz, Oded Schwartz, and Omer Spillinger Paper title: Communication-Optimal Parallel Recursive Rectangular Matrix Multiplication Journal: In IPDPS'13: Proceedings of the IEEE International Parallel & Distributed Processing Symposium, 2013

Authors: Edgar Solomonik, Aydin Buluc, and James Demmel Paper title: Minimizing communication in all-pairs shortest-paths (UCB/EECS-2013-10, February 2013) Journal: In Proceedings of 27th IEEE International Parallel & Distributed Processing Symposium (IPDPS) 2013

Authors: Michael Driscoll, Evangelos Georganas, Penporn Koanantakool, Edgar Solomonik and Katherine Yelick Paper title: A Communication-Optimal N-Body Algorithm for Direct Interactions Journal: In Proceedings of 27th IEEE International Parallel & Distributed Processing Symposium (IPDPS) 2013

Detmold , William

William Detmold, C.-J.David Lin, Stefan Meinel, Matthew Wingate Lambda_b->Lambda l_l-; form factors and differential branching fraction from lattice QCD Phys.Rev. D87 (2013) 074502

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

Stefan Meinel Omega_bbb excited-state spectroscopy from lattice QCD PoS ConfinementX (2012) 140

William Detmold, C.-J.David Lin, Stefan Meinel, Matthew Wingate Form factors for Lambda_b->Lambda; transitions from lattice QCD Published in PoS LATTICE2012 (2012) 123

Zachary S. Brown, William Detmold, Stefan Meinel, Kostas Orginos Charm-bottom baryon spectroscopy PoS QNP2012 (2012) 107

Devanathan , Ram

R. Devanathan, F. Gao, and C. J. Sundgren, "Role of cation choice in the radiation tolerance of pyrochlores," RSC Advances 3, 2901 (2013).

Devereaux , Thomas

C. J. Jia, C.-C. Chen, A. P. Sorini, B. Moritz, T. P. Devereaux, Uncovering selective excitations using the resonant profile of indirect inelastic x-ray scattering in correlated materials: observing two-magnon scattering and relation to the dynamical structure factor, New J. Phys. 14 113038 (2012).

E. A. Nowadnick, S. Johnston, B. Moritz, R. T. Scalettar, T. P. Devereaux, Competition between antiferromagnetic and charge density wave order in the half filled Hubbard-Holstein model, Phys. Rev. Lett. 109, 246404 (2012).

C.-C. Chen, M. Sentef, Y. F. Kung, C. J. Jia, R. Thomale, B. Moritz, A. P. Kampf, and T. P. Devereaux, Doping evolution of the oxygen K -edge x-ray absorption spectra of cuprate superconductors using a three-orbital Hubbard model, Phys. Rev. B 87, 165144 (2013).

S. Johnston, E. A. Nowadnick, Y. F. Kung, B. Moritz, R. T. Scalettar, and T. P. Devereaux, Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model, Phys. Rev. B 87, 235133 (2013).

Donzis , Diego

A. Konduri, D. A. Donzis, "Abstract: Asynchronous Computing for Partial Differential Equations at Extreme Scales," sccompanion, pp.1443, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis, 2012.

A. Konduri, D. A. Donzis, T. Hoefler, "Abstract: Asynchronous PDE Solver for Computing at Extreme Scales" sccompanion, (accepted) SC13.

Dorland , William

Yi-Hsin Liu, J. F. Drake and M. Swisdak, The structure of the magnetic reconnection exhaust boundary, Phys. Plasmas 19, 022110, 2012.

T. C. Li, J. F. Drake and M. Swisdak, Suppression of energetic electron transport in flares by double layers, ApJ 757, 20, 2012.

R. L. Fermo, J. F. Drake and M. Swisdak, Secondary magnetic islands generated by the Kelvin-Helmholtz instability in a reconnecting current sheet, Phys. Rev. Lett. 108, 255005, 2012.

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.

K. M. Schoeffler, J. F. Drake, M. Swisdak and K. Knizhnik, The Role of Pressure Anisotropy on Particle Acceleration during Magnetic Reconnection, ApJ 764, 126, 2013.

H. Che, J. F. Drake, M. Swisdak and M. L. Goldstein, The adiabatic phase mixing and heating of electrons in Buneman turbulence, Phys. Plasmas 20, 061205, 2013.

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

E. Highcock, A. Schekochihin, S. Cowley, M. Barnes, F. Parra, C. Roach and W. Dorland, "Zero-turbulence manifold in a toroidal plasma", PRL 109:265001:2012

M. Barnes, F. Parra and W. Dorland, "Turbulent Transport and Heating of Trace Heavy Ions in Hot Magnetized Plasmas", PRL 109:185003:2012

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

Dubois , Richard

Bard, D., J. M. Kratochvil, C. Chang, M. May, S. M. Kahn, Y. AlSayyad, Z. Ahmad, J. Bankert, A. Connolly, R. R. Gibson, K. Gilmore, E. Grace, Z. Haiman, M. Hannel, K. M. Huffenberger, J. G. Jernigan, L. Jones, S. Krughoff, S. Lorenz, S. Marshall, A. Meert, S. Nagarajan, E. Peng, J. Peterson, A. P. Rasmussen, M. Shmakova, N. Sylvestre, N. Todd, & M. Young, "Effect of Measurement Errors on Predicted Cosmological Constraints from Shear Peak Statistics with Large Synoptic Survey Telescope, " Astrophysical Journal, 774, 2013

Fang , Huazhi

1. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu. First-principles calculations of interfacial and segregation energies in a-Cr2O3. J. Phys.: Condens. Matter 24 (2012) 225001.

2. Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu. First-principles lattice dynamics, hermodynamics, and elasticity of Cr2O3. Surface science 606,1422(2012).

3. S. L. Shang, C. L. Zacherl, H. Z. Fang, Y. Wang, Y. Du, and Z. K. Liu, ??Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys??, J. Phys.: Condens. Matter 24 (2012) 505403.

4. 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.

Feibelman , Peter

Viscosity of Ultrathin Water Films Confined between Aluminol Surfaces of Kaolinite: Ab Initio Simulations, J. Phys. Chem. C, 2013, 117 (12), pp 6088�6095

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

Felmy , Andrew

1) Kerisit, Sebastien, Eric J. Bylaska and Andrew R. Felmy (2013) Water and Carbon Dioxide Adsorption at Olivine Surfaces, Chemical Geology, Submitted.

2) Bylaska, Eric J., Jonathan Q. Weare, and John 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 (2013): 074114.

3) Bogatko, Stuart, Emilie Cauët, Eric Bylaska, Gregory Schenter, John Fulton, and John Weare. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry-A European Journal 19, no. 9 (2013): 3047-3060.

4) Cauët, Emilie, Stuart A. Bogatko, Eric J. Bylaska, and John H. Weare. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51, no. 20 (2012): 10856-10869.

5) Fulton, John L., Eric J. Bylaska, Stuart Bogatko, Mahalingam Balasubramanian, Emilie Cauët, Gregory K. Schenter, and John H. Weare. "Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions." The Journal of Physical Chemistry Letters 3, no. 18 (2012): 2588-2593.

Fleming , Graham

D. I. G. Bennett, K. Amarnath, G. R. Fleming, A structure-based model of energy transfer reveals the principles of light harvesting in photosystem II supercomplexes, Journal of the American Chemical Society, 135 (24), 9164-9173, 2013.

H. Dong, G. R. Fleming, Three pulse photon echo of finite numbers of molecules: single molecule traces, The Journal of Physical Chemistry B, 2013.

J. Zaks, K. Amarnath, E. J. Sylak-Glassman*, G. R. Fleming, Models and measurements of energy- dependent quenching, Photosynthesis Research, 2013.

Franceschetti , Alberto

[1] M Heiss, Y Fontana, A Gustafsson, G W�st, C Magen, DD O�Regan, JW Luo, B Ketterer, S Conesa- Boj, AV Kuhlmann, J Houel, E Russo-Averchi, JR Morante, M Cantoni, N Marzari, J Arbiol, A Zunger, RJ Warburton, A Fontcuberta i Morral, Self-assembled quantum dots in a nanowire system for quantum photonics, Nature Materials 12, 439 (2013).

[2] Yue Cao, J. A. Waugh, X-W. Zhang, J-W. Luo, Q. Wang, T. J. Reber, S. K. Mo, Z. Xu, A. Yang, J. Schneeloch, G. D. Gu, M. Brahlek, N. Bansal, S. Oh, A. Zunger & D. S. Dessau, Mapping the orbital wavefunction of the surface states in three-dimensional topological insulators, Nature Physics 9, 499ï (2013).

[3] L. Zhang, J.W. Luo, A. L. Saraiva, B. Koiller & A. Zunger, Genetic Design of Enhanced Valley Splitting towards a Spin Qubit in Silicon, Nature Communications (in press).

[4] B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, and S. Mukamel, Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy, Phys. Rev. B 86, 235303 (2012).

[5] B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, and S. Mukamel, 2D optical photon echo spectroscopy of a self-assembled quantum dot, Annalen der Physik, 525, 31 (2013).

[6] J.W. Luo, G. Bester, and A. Zunger, Atomistic pseudopotential theory of droplet epitaxial GaAs/AlGaAs quantum dots, Springer Series Lecture Notes on Nanoscale Science and Technology: Nano Droplets Science and Technology (in press).

Freeman , Arthur

L.H. Li, O.Y. Kontsevoi, S.H. Rhim, A.J. Freeman, ���Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal���, Journal of Chemical Physics 138, 164503 (2013).

K. Nakamura, S. H. Rhim, A. Sugiyama, K. Sano, T. Akiyama, T. Ito, M. Weinert, and A. J. Freeman, ���Electric-field-driven hole carriers and superconductivity in diamond", Phys. Rev. B 87, 214506 (2013).

Hosub Jin, S. H. Rhim, Jino Im and Arthur J. Freeman, ���Topological Oxide Insulator in Cubic Perovskite Structure", Sci. Reports 3, 1651 (2013).

K. Hotta, K. Nakamura, T. Akiyama, T. Ito, T. Oguchi, and A. J. Freeman, "Atomic-Layer Alignment Tuning for Giant Perpendicular Magnetocrystalline Anisotropy of 3d Transition-Metal Thin Films", Phys. Rev. Lett. 110, 267206.

P. Manuel, L. C. Chapon, G. Trimarchi, I. S. Todorov, D. Y. Chung, B. Ouladdiaf, M. J. Gutmann, A. J. Freeman, and M. G. Kanatzidis, "Influence of Cr doping on the magnetic structure of the FeAs-strips compound CaFe4As3: A single-crystal neutron diffraction study", Phys. Rev. B 88, 104414 (2013)

Jino Im, Giancarlo Trimarchi, Haowei Peng, Arthur J. Freeman, Veerle Cloet, Adam Raw, and Kenneth R. Poeppelmeier, "KAg11(VO4)4 as a candidate p-type transparent conducting oxide", J. Chem. Phys. 138, 194703 (2013).

Y. Kitaoka, K. Nakamura, T. Akiyama, T. Ito, M. Weinert, and A. J. Freeman, "Excited Cr impurity states in Al2O3 from constraint density functional theory", Phys. Rev. B 87, 205113 (2013).

Freericks , James

1. Electron-Mediated Relaxation Following Ultrafast Pumping of Strongly Correlated Materials: Model Evidence of a Correlation-Tuned Crossover between Thermal and Nonthermal States, B. Moritz, A.F. Kemper, M. Sentef, T.P. Devereaux, and J.K. Freericks, Phys. Rev. Lett. 111, 077401 (2013).

2. Mapping of unoccupied states and relevant bosonic modes via the time- dependent momentum distribution, A. F. Kemper, M. Sentef, B. Moritz, C.C. Kao, J.K. Freericks, and T. P. Devereaux, Phys. Rev. B 87, 235139 (2013).

3. Theoretical Description of High-Order Harmonic Generation in Bulk Crystals in the Non-Equilibrium Keldysh Formalism, A. F. Kemper, B. Moritz, J.K. Freericks, and T. P. Devereaux, New J. Phys. 15, 023003 (2013).

4. Pulsed high harmonic generation of light due to pumped Bloch oscillations in noninteracting metals, J. K. Freericks, A. Y. Liu, A. F. Kemper, and T. P. Devereaux, Physica Scripta T151, 014062 (2012).

Fridlind , Ann

Fridlind, A.M., B. van Diedenhoven, A.S. Ackerman, A. Avramov, A. Mrowiec, H. Morrison, P. Zuidema, and M.D. Shupe, 2012: A FIRE-ACE/SHEBA case study of mixed-phase Arctic boundary-layer clouds: Entrainment rate limitations on rapid primary ice nucleation processes. J. Atmos. Sci., 69, 365-389, doi:10.1175/JAS-D-11-052.1.

Fridlind, A.M., A.S. Ackerman, J.-P. Chaboureau, J. Fan, W.W. Grabowski, A. Hill, T.R. Jones, M.M. Khaiyer, G. Liu, P. Minnis, H. Morrison, L. Nguyen, S. Park, J.C. Petch, J.-P. Pinty, C. Schumacher, B. Shipway, A.C. Varble, X. Wu, S. Xie, and M. Zhang, 2012: A comparison of TWP-ICE observational data with cloud-resolving model results. J. Geophys. Res., 117, D05204, doi:10.1029/2011JD016595.

Mrowiec, A.A., C. Rio, A.M. Fridlind, A.S. Ackerman, A.D. Del Genio, O.M. Pauluis, A.C. Varble, and J. Fan, 2012: Analysis of cloud-resolving simulations of a tropical mesoscale convective system observed during TWP-ICE: Vertical fluxes and draft properties in convective and stratiform regions. J. Geophys. Res., 117, D19201, doi:10.1029/2012JD017759.

Petch, J., A. Hill, L. Davies, A. Fridlind, C. Jakob, Y. Lin, S.C. Xie and P. Z hu, 2013: Evaluation of intercomparisons of four different types of model simulating TWP-ICE. Quart. J. Roy. Meteor. Soc., DOI: 10.1002/qj.2192.

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.

Van Diedenhoven, B., A.M. Fridlind, A.S. Ackerman, and B. Cairns, 2012: Evaluation of hydrometeor phase and ice properties in cloud-resolving model simulations of tropical deep convection using radiance and polarization measurements. J. Atmos. Sci., 69, 3290-3314, doi:10.1175/JAS-D-11- 0314.1.

Zhu, P., J. Dudhia, P. Field, K. Wapler, A. Fridlind, A. Varble, E. Zipser, J. Petch, M. Chen, and Z. Zhu, 2012: A limited area model (LAM) intercomparison study of a TWP-ICE active monsoon mesoscale convective event. J. Geophys. Res., 117, D11208, doi:10.1029/2011JD016447.

Friedman , Alex

D.P. Grote, A. Friedman, W.M. Sharp, "Simulations of ion beams for NDCX-II," Nuc. Instr. and Meth. A, available online 3 June 2013, http://dx.doi.org/10.1016/j.nima.2013.05.083.

D.P. Grote, A. Friedman, E.P. Lee, "Nonparaxial pulse broadening in a solenoid focusing element," Phys. Rev. ST Accel. Beams, 15, 104001 (2012), http://link.aps.org/doi/10.1103/PhysRevSTAB.15.104001.

J.-L. Vay, D. P. Grote, R. H. Cohen, A. Friedman, "Novel Methods in the Particle-In-Cell Accelerator Code- Framework Warp," 2012 Comput. Sci. Disc. 5 014019; http://dx.doi.org/10.1088/1749- 4699/5/1/014019.

Fu , Guoyong

Y. Chen, T. Munsat, S. E. Parker, W. W. Heidbrink, M. A. Van Zeeland, B. J. Tobias, and C. W. Domier, "Gyrokinetic simulations of reverse shear Alfven eigenmodes in DIII-D plasmas", Phys. Plasmas 20, 012109 (2013)

Y. Chen, S. E. Parker, W. Wan and R. Bravenec, "Benchmarking Particle-in-Cell simulation in a toroidal flux-tube", to appear in November, 2013 issue of Phys. Plasmas

W.J. Deng and G.Y. Fu, "Optimization by marker removal for δf particle simulations", Journal of Computational Physics, August 2013, DOI:10.1016/j.cpc.2013.08.019

Fujikawa , Brian

Reactor on-off antineutrino measurement with KamLAND. (Phys. Rev. D 88, 033001)

Limit on Neutrinoless BB decay of 136Xe from the first phase of KamLAND-Zen and comparison with the positive claim in 76Ge. (Phys. Rev. Lett. 110, 062502)

Fung , Inez

Kang, J.-S., E. Kalnay, T. Miyoshi, J. Liu, and I. Fung (2012). Estimation of surface carbon fluxes with an advanced data assimilation methodology, J. Geophys. Res.-Atmos., 117, doi:10.1029/2012JD018259.

Gagliardi , Laura

[153] A. Quemet, P. Vitorge, A. Cimas, S. Liu, J.-Y. Salpin, C. Marsden, J. Tortajada, L. Gagliardi R. Spezia, M.-P. Gaigeot, R. Brennetot, Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation Int. J. Mass Spectr., 334, 27-37 (2013)

[154] B. Vlaisavljevich, P. Miro', D. Ma, G. E. Sigmon, P. C. Burns, C. J. Cramer, L. Gagliardi Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions Chem. Eur. J., 19, 2937-2941 (2013)

[155] P. A. Rudd, S. Liu, N. Planas, E. Bill, L. Gagliardi, C. C. Lu Multiple Metal Bonds in Iron-Chromium Complexes Angew. Chem. Int. Ed. 52, 4449-4452 (2013)

[156] B. Vlaisavljevich, P. L. Diaconescu Wayne L. Lukens, Jr., L. Gagliardi, and C. C. Cummins Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes Organometallics, 32, 1341–1352 (2013)

[157] P. A. Rudd, N. Planas, E. Bill, L. Gagliardi, C. C. Lu Dinitrogen Activation at Iron and Cobalt Metallalumatranes Eur. J. Inorg. Chem. 22-23, 3898–3906 (2013)

[158] N. Planas, A. L. Dzubak, R. Poloni, L.-C.Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit and L. Gagliardi The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework J. Am. Chem. Soc., 135, 7402–7405 (2013)

[159] E. Johnstone, D. Grant, F. Poineau, L. Fox, P. Forster, L. Ma, L. Gagliardi, K. Czerwinski, A. Sattelberger A Trigonal Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis, Crystallographic and Electronic Structure Inorg. Chem., 52, 5660-5662 (2013)

[160] A. Noor, T. Bauer, T. K. Todorova, B. Weber, L. Gagliardi, R Kempe The Ligand-Based Quintuple Bond-Shortening Concept and Some of Its Limitations Chem. Eur. J., 19, 9825-9832 (2013)

[161] David Semrouni, William Isley III, Carine Clavaguéra, Jean-Pierre Dognon, Christopher J. Cramer, and L. Gagliardi Ab initio extension of the AMOEBA polarizable force field to Fe2+ J. Chem. Theory and Comp., 9, 3062–3071 (2013)

[162] G. Li Manni, D. Ma, F. Aquilante, J. Olsen, L. Gagliardi The SplitGAS method for strong correlation and the challenging case of Cr2 J. Chem. Theory and Comp., 9, 375−3384 (2013)

[163] A. Kovács, I. Infante and L. Gagliardi Theoretical study of the electronic spectra of neutral and cationic PaO and PaO2 Struc. Chem., 24, 917-925 (2013)

[164] T. Ono, N. Planas, Pere Miro', M. Z. Ertem, L. Gagliardi, C. J. Cramer, and A. Llobet, Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes ChemCatChem (2013)

[165] R. Maurice, P. Verma, S. Luo, J. Borycz, J. R. Long, D. G. Truhlar, and L. Gagliardi Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in Fe-MOF-74 Inorg. Chem. (2013)

[166] C. M. Zall, L. J. Clouston, V. G. Young, Jr., K. Ding, H. Jung Kim, D. Zherebetskyy, Y.-S. Chen, E. Bill, L. Gagliardi, and C. C. Lu Mixed-Valent Dicobalt and Iron-Cobalt Complexes with High-Spin Configurations and Short Metal-Metal Bonds Inorg. Chem. (2013)

[167] L. J. Clouston, R. B. Siedschlag, P. A. Rudd, N. Planas, S. Hu, A. D. Miller, Laura Gagliardi, and C. C. Lu Systematic Variation of Metal-Metal Bond Order in Metal- Chromium Complexes J. Am. Chem. Soc. (2013)

[168] L. Andrews, X. Wang, Y. Gong, B. Vlaisavljevich and L. Gagliardi Infrared Spectra and Electronic Structure Calculations for the NUN(NN)1–5 and NU(NN)1-6 Complexes in Solid Argon Inorg. Chem. (2013)

Galli , Giulia

High pressure core structures of Si nanoparticles for solar energy conversion Stefan Wippermann, Márton Vörös, Dario Rocca, Adam Gali, Gergely Zimanyi and Giulia Galli, Phys. Rev. Lett. 110, 046804 (2013)

A Combined Theoretical and Experimental Study of Band-Edge Control of Si Through Surface Functionalization, Yan Li, Leslie E. O’Leary, Nathan S. Lewis and Giulia Galli J. Phys. Chem. C 117, 5188 (2013)

Increasing impact ionization rates in Si nanoparticles through surface engineering: A density functional study, Márton Vörös, Dario Rocca, Giulia Galli, Gergely T. Zimanyi and Adam Gali, Phys. Rev. B 87, 155402 (2013)

Optical properties of tungsten trioxide from first principles, Yuan Ping, Dario Rocca and Giulia Galli Phys. Rev. B 87, 165203 (2013)

Spectral representation analysis of dielectric screening in solids and molecules Amandeep Kaur, Erik R. Ylvisaker, Deyu Lu, Tuan Anh Pham, Giulia Galli and Warren E. Pickett, Phys. Rev. B 87, 155144 (2013)

GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods, Tuan Anh Pham, Huy-Viet Nguyen, Dario Rocca and Giulia Galli Phys. Rev. B 87, 155148 (2013)

Gandolfi , Stefano

G. Shen, L.E. Marcucci, J. Carlson, S. Gandolfi, R. Schiavilla, "Inclusive neutrino scattering off deuteron from threshold to GeV energies", Phys. Rev. C 86, 035503 (2012).

J. Carlson, Stefano Gandolfi and Alexandros Gezerlis, "Quantum Monte Carlo Approaches to Nuclear and Atomic Physics", Prog. Theor. Exp. Phys. 1, A209 (2012).

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, 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 $^{12}$C", Phys. Rev. Lett. 111, 092501 (2013).

Geddes , Cameron

S. Shiraishi, C. Benedetti, A. J. Gonsalves, K. Nakamura, B. H. Shaw, T. Sokollik, J. van Tilborg, C. G. R. Geddes, C. B. Schroeder, Cs. Toth, E. Esarey, and W. P. Leemans, "Laser red shifting based characterization of wakefield excitation in a laser-plasma accelerator," Phys. Plasmas 20, 063103 (2013). Note: LBNL press release, SLAC symmetry highlights.

M. Chen, E. Cormier-Michel, C. G. R. Geddes, David L. Bruhwiler, L. L. Yu, E. Esarey, C. B. Schroeder, and W. P. Leemans, "Numerical modeling of laser tunneling ionization in explicit particle-in-cell codes," Journal of Computational Physics V 236, Pages 220-228, 2013

M. Chen, E. Esarey, C. G. R. Geddes, C. B. Schroeder, G. R. Plateau, S. S. Bulanov, S. Rykovanov, and W. P. Leemans, "Modeling classical and quantum radiation from laser-plasma accelerators," Phys. Rev. Special Topics -AB, V. 16, 030701 (2013)

B. B. Godfrey & J.-L. Vay, “Numerical stability of relativistic beam multidimensional PIC simulations employing the Esirkepov algorithm” J. Comput. Phys. 248, 33-46 (2013)

J.-L. Vay, I. Haber & B. B. Godfrey, “A domain decomposition method for pseudo-spectral electromagnetic simulations of plasmas” J. Comput. Phys. 243, 260-268 (2013)

B. B. Godfrey, J.-L. Vay & I. Haber, “Numerical stability analysis of the Pseudo-Spectral Analytical Time- Domain PIC algorithm” Submitted

L. L. Yu, E. Esarey, J.-L. Vay, C. B. Schroeder, C. Benedetti, C. G. R. Geddes, M. Chen, W. P. Leemans, “Low transverse emittance electron bunches from two-color laser-ionization injection”, submitted

M. Chen et al., “Electron injection and emittance control by transverse colliding pulses in a laser-plasma accelerator,

M. Chen, C. G. R. Geddes, C. B. Schroeder, E. Esarey, S.S. Bulanov, C. Benedetti, L.L. Yu, S. Rykovanov, E. Cormier-Michel and D.L. Bruhwiler, and W. P. Leemans, submitted

C. Benedetti, C.B. Schroeder, E. Esarey, F. Rossi, W.P. Leemans, "Numerical investigation of electron self- injection in the nonlinear bubble regime," submitted

Geissler , Phillip

AR Schneider and PL Geissler. (2013) "Coexistence of fluid and crystalline phases of proteins in photosynthetic membranes", Biophysical Journal 105:1161?1170. http://www.sciencedirect.com/science/article/pii/S0006349513008680 Highlighted on cover: http://www.cell.com/biophysj/issue?pii=S0006-3495(13)X0018- 9

Gerber , Robert

"Protonated Sugars: Vibrational Spectroscopy and Conformational Structure of Protonated O-Methyl α-D-Galactosepyranoxide.", S. Rudic, H.-B. Xie, R. B. Gerber and J. P. Simons, Molecular Physics, 110, 1609–1615, 2012.

"Computed Studies of β-Galactose-H2O-H+: Structures, Interactions, Proton Transfer Dynamics and Spectroscopy.", H.-B. Xie, L. Jin, J.P. Simons and R.B. Gerber, J. Phys. Chem. B, 116, 4851-4859, 2012.

"Migration and Chemical Reaction of H+ in Protonated β-Galactose"., Lin Jin and R. Benny Gerber, Phys. Chem. Chem. Phys., 14, 13522-13526, 2012.

"Interactions and Reactions of Hydroxyl Ion with β-D-Galactose and its Hydrated Complex:An Ab initio Molecular Dynamics Study. ", H.-B. Xie and R. B. Gerber, Phys. Chem. Chem. Phys., 14, 12086-12089, 2012.

"When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations.", M. Pincu, B. Brauer and R.B. Gerber, PCCP, 15, 15382-15391, 2013.

Gezerlis , Alexandros

* The neutron polaron as a constraint on nuclear density functionals M. M. Forbes, A. Gezerlis, K. Hebeler, T. Lesinski, A. Schwenk under review at Phys. Rev. Lett.

* 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)

* Quantum Monte Carlo Approaches to Nuclear and Atomic Physics J. Carlson, Stefano Gandolfi, and Alexandros Gezerlis Prog. Theor. Exp. Phys., 01A209 (2012)

* Effective-Range Dependence of Resonantly Interacting Fermions Michael McNeil Forbes, Stefano Gandolfi, and Alexandros Gezerlis Phys. Rev. A 86, 053603 (2012)

Ghan , Steven

Lee, Y., M. Flanner, C. Jiao, J.-F. Lamarque, D. Shindell, G. Faluvegi, M. Bisiaux, J. Cao, W. J. Collins, M. Curran, S. Dalsoren, S. Doherty, R. Edwards, S. Ghan, J. McConnell, J. Ming, G. Myhre, T. Nagashima, V. Naik, S. Rumbold, R. Skeie, K. Sudo, T. Takemura, F. Thevenon, B. Xu., and J.-H. Yoon, 2013: Evaluation of preindustrial to present-day black carbon and its albedo forcing from Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP). Atmos. Chem. Phys., 13, 2607-2634, doi:10.5194/acp-13-2607-2013.

Samset, B. H., G. Myhre, M. Schulz, Y. Balkanski, S. Bauer, T. K. Berntsen, H. Bian, N. Bellouin, T. Diehl, R. C. Easter, S. J. Ghan, T. Iversen, S. Kinne, A. Kirkevåg, J.-F. Lamarque, G. Lin, X. Liu, J. Penner, Ø. Seland, R.B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, 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

Shindell, D. T., J.-F. Lamarque, M. Schulz, M. Flanner, C. Jiao, M. Chin, P. Young, Y. Lee, L. Rotstayn, G. Milly, G. Faluvegi, Y. Balkanski, W. Collins, A. J. Conley, S. Dalsoren, R. Easter, S. Ghan, L. Horowitz, X. Liu, G. Myhre, T. Nagashima, V. Naik, S. Rumbold, R. Skeie, K. Sudo, S. Szopa, T. Takemura, A. Voulgarakis and J.-H. Yoon, 2013: Radiative forcing in the ACCMIP historical and future climate simulations. Atmos. Chem. Phys, 13, 2939-2974, doi:10.5194/acp-13-2939-2013

Stier, P., N. A. J. Schutgens, H. Bian, O. Boucher, M. Chin, S. Ghan, N. Huneeus, S. Kinne, G. Lin , G. Myhre, J. E. Penner, C. Randles, B. Samset, M. Schulz, H. Yu, and C. Zhou, 2013: Host model uncertainties in aerosol radiative forcing estimates: Results from the AeroCom prescribed intercomparison study. Atmos. Chem. Phys, 13, 3245-3270, doi:10.5194/acp-13-3245-2013

Wang, M., S. Ghan, X. Liu, L’Ecuyer, K. Zhang, H. Morrison, M. Ovchinnikov, R. Easter, R. Marchand, D. Chand, Y. Qian, and J. E. Penner, 2012: Strong constraints on cloud lifetime effects of aerosol using satellite observations. Geophys. Res. Lett., doi:10.1029/2012GL052204.

GhattyVenkataKrishna , Pavan

Pavan K. GhattyVenkataKrishna, Edward C. Uberbacher, Xiaolin Cheng; Effect of Amyloid β hairpin's structure on the handedness of helices formed by its aggregates; FEBS Letters; dx.doi.org/10.1016/j.febslet.2013.06.050 Journal Cover 2013

Pavan K. GhattyVenkataKrishna, Barmak Mostofian; Dynamics of water in the Amyloid β sheet amphiphilic pores; Chemical Physics Letters; dx.doi.org/10.1016/j.cplett.2013.07.026

Pavan K. GhattyVenkataKrishna, Neelima Chavali, Edward C. Uberbacher; Flexibility of active-site gorge aromatic residues and non-gorge aromatic residues in acetylcholinesterase Chemical Papers;

Pavan K. GhattyVenkataKrishna, Emal M. Alekozai, Gregg T. Beckham, Michael F. Crowley, Edward C. Uberbacher, Xiaolin Cheng; Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity; Biophysical Journal 104(4) 904Ð912;

Emal M. Alekozai, Pavan K. GhattyVenkataKrishna, Edward C. Uberbacher, Michael F. Crowley, Jeremy C. Smith, Xiaolin Cheng; Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ; Cellulose; doi: 10.1007/s10570-013-0026-0

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 Science, 2013.

Gibson , John

Y. Gong, J.K. Gibson, "Formation and Characterization of the Uranyl-SO2 Complex, UO2(CH3SO2)(SO2)-," J. Phys. Chem. A 117 (2013) 783-787. P.X.

Rutkowski, M.C. Michelini, J.K. Gibson, "Proton Transfer in Th(IV) Hydrate Clusters: A Link to Hydrolysis of Th(OH)22+ to Th(OH)3+ in Aqueous Solution," J. Phys. Chem A 117 (2013) 451-459.

C. Lourenco, M. C. Michelini, J. Marcalo, J. K. Gibson, M. C. Oliveira, "Gas-Phase Studies of Dipositive Hafnium Oxide Ions - Generation of the Peroxide HfO22+," J. Phys. Chem. A 116 (2012) 12399-12405.

Goncharov , Vladimir

V. A. Goncharov. Nonlinear optical response in solids from time-dependent density-functional theory simulations. J. Chem. Phys. 139, 084104 (2013)

V. A. Goncharov, K. Varga. Real-space, real-time calculation of dynamic hyperpolarizabilities. J. Chem. Phys. 137, 094111 (2012)

Gordon , Daniel

D.F. Gordon, M.H. Helle, and J.R. Penano, "Fully explicit nonlinear optics model in a particle-in-cell framework," J. Comp. Phys. 250, 388 (2013)

Govind , Niri

"Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations", Eric J. Bylaska, Jonathan Q. Weare, and John H. Weare, J. Chem. Phys. 139, 074114 (2013), DOI:10.1063/1.4818328.

"Thermodynamics of Tetravalent Thorium and Uranium Complexes from First-Principles Calculations", Donald F. Johnson, Kiran Bhaskaran-Nair, Eric J. Bylaska, and Wibe A. de Jong, The Journal of Physical Chemistry A 2013 117 (23), 4988-4995.

Greeley , Jeffrey

1. “A Density Functional Theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces.” B. Liu and J. Greeley, Phys. Chem. Chem. Phys. 15 (2013) 6475.

2. “Density Functional Theory Study of C-O Bond Scission and Selectivity Considerations in Glycerol Decomposition on Pt(111).” B. Liu and J. Greeley, Topics in Catalysis 55 (2012) 280 – invited issue.

3. “Decomposition Pathways of Glycerol via C-H, O-H, and C-C Bond Scission on Pt(111): A Density Functional Theory Study.” B. Liu and J. Greeley. J. Phys. Chem. C 115 (2011) 19702

Greene , Chris

(1) S. Fonseca dos Santos, N. Douguet, V. Kokoouline, and A.E. Orel Scattering matrix approach to the dissociative recombination of N2H+ and HCO+ Submitted to Phys. Rev. A

(2) 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− Submitted to Phys. Rev. A

(3) V. Kokoouline, A. Wearne, R. Lefebvre, and O. Atabek Laser-controlled rotational cooling of Na2 based on exceptional points Phys. Rev. A 88, 033408 (2013), doi:10.1103/PhysRevA.88.033408

(4) N. Douguet, A.E. Orel, and V. Kokoouline Breaking a tetrahedral molecular ion with electrons: Study of NH4+ J. Phys. B: At. Mol. Opt. Phys. 45, 051001 [6pp] (2012). This article was selected by the Editorial Board of J. Phys. B as a Highlight of the year

Grest , Gary

B. I. Peters, J. M. D. Lane, A. E. Ismail, and G. S. Grest, Fully Atomistic Simulations of the Response of Silica Nanoparticle Coatings to Alkane Solvents, Langmuir 28, 17443 (2012).

J. T. Kalathi, S. K. Kumar, and G. S. Grest, Universal Viscosity Behavior of Polymer Nanocomposites, Phys. Rev. Lett. 109, 198301 (2012) (Editors Choice)

Dong Meng, Sanat K. Kumar, J. Matthew D. Lane and Gary S. Grest, Effective Interactions between Grafted Nanoparticles in a Polymer Matrix, Soft Matter 8, 5002 (2012).

Simulating the Miscibility of Nanoparticles and Polymer Melts", Dong Meng, Sanat K. Kumar, Shengfeng Cheng and Gary S. Grest, Soft Matter 9, 5417 (2013).

Aggregation of Responsively-Shaped Coated Nanoparticles at Water/Vapor Interfaces", J. Matthew D. Lane and Gary S. Grest, submitted for publication (2013).

Grossman , Jeffrey

Marco Bernardi, Maurizia Palummo and Jeffrey C. Grossman, "Extraordinary Sunlight Absorption and 1nm-Thick Photovoltaics Using Two-Dimensional Monolayer Materials", Nano Letter

Elif Ertekin, Lucas K. Wagner, and Jeffrey C. Grossman, "Point-defect optical transition and thermal ionization energies from quantum Monte Carlo methods: Application to the F-center defect in MgO", Physical Review B

Engin Durgun and Jeffrey C. Grossman, "Photoswitchable Molecular Rings for Solar Thermal Energy Storage", J. Phys. Chem. Letters

Priyank V. Kumar, Marco Bernardi, and Jeffrey C. Grossman, "The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide", ACS Nano

Alexie Kolpak, and Jeffrey C. Grossman, "Hybrid Chromophore/Template Nanostructures: A Customizable Platform Material for Solar Energy Storage and Conversion", J. Chem. Phys.

Guo , Hua

1. J. Ma, H. Guo, R. Dawes, Phys. Chem. Chem. Phys., 14, 12090 (2012).

2. J. Ma, J. Li, H. Guo, J. Phys. Chem. Lett., 3, 2482 (2012).

3. J. Li, R. Dawes, and H. Guo, J. Chem. Phys., 137, 094304 (2012).

4. J. Ma, X. Zhu, D. R. Yarkony, H. Guo, J. Chem. Phys. (Non-adiabatic dynamics special issue), 137, 22A541 (2012).

5. R. Liu, M. Yang, G. Czako, J. M. Bowman, J. Li, and H. Guo, J. Phys. Chem. Lett., 3, 3776 (2012).

6. B. Jiang, D. Xie, and H. Guo, Chem. Sci., 4, 503 (2013).

7. Y. Li, Y. V. Suleimanov, M. Yang, W. H. Green, and H. Guo, J. Phys. Chem. Lett., 4, 48 (2013).

8. J. Li, B. Jiang, H. Guo, Chem. Sci., 4, 629 (2013).

9. S. Lin, J. Ma, L. Zhou, C. Huang, D. Xie, H. Guo, J. Phys. Chem. C., 117, 451 (2013).

10. A. Li, C. Xie, D. Xie, and H. Guo, J. Chem. Phys., 138, 024308 (2013).

11. B. Jiang, J. Li, D. Xie, and H. Guo, J. Chem. Phys., 138, 044704 (2013).

12. J. Li, B. Jiang, H. Guo, J. Am. Chem. Soc., 135, 982 (2013).

13. J. Li, B. Jiang, and H. Guo, J. Chem. Phys., 138, 074309 (2013).

14. Y. Li, Y. V. Suleimanov, J. Li, W. H. Green, and H. Guo, J. Chem. Phys., 138, 094307 (2013).

15. B. Halevi, S. Lin, A. Roy, Z. He, E. Jeroro, J. Vohs, Y. Wang, H. Guo, and A. K. Datye, J. Phys. Chem. C, 117, 6493 (2013).

16. J. Li, Y. Li, H. Guo, J. Chem. Phys., 138, 141102 (2013). (One of 20 most read articles in J. Chem. Phys., April and second quarter, 2013)

17. R. S. Johnson, A. DeLaRiva, V. Ashbacher, B. Halevi, C. J. Villanueva, G. K. Smith, S. Lin, and A. K. Datye, and H. Guo, Phys. Chem. Chem. Phys., 15, 7768 (2013).

18. J. Li and H. Guo, J. Chem. Phys., 138, 194304 (2013).

19. J. W. Allen, W. H. Green, Y. Li, H. Guo, Y. V. Suleimanov, J. Chem. Phys., 138, 221103 (2013).

20. B. Jiang and H. Guo, J. Chem. Phys., 138, 234104 (2013).

21. J. J. Melko, S. G. Ard, J. A. Fournier, J. Li, N. S. Shuman, H. Guo, J. Troe, and A. A. Viggiano, Phys. Chem. Chem. Phys., 15, 11257 (2013).

22. A. Li, J. Li, and H. Guo, J. Phys. Chem. A, 117, 5052 (2013).

23. B. Jiang, R. Liu, J. Li, D. Xie, M. Yang, and H. Guo, Chem. Sci., 4, 3249 (2013).

24. C. Xie, X. Hu, L. Zhou, D. Xie, H. Guo, J. Chem. Phys., 139, 014305 (2013).

25. S. Lin, J. Ma, X. Ye, D. Xie, H. Guo, J. Phys. Chem. C, 117, 14667 (2013).

26. J. Daranlot, X. Hu, C. Xie, J.-C. Loison, P. Caubet, M. Costes, V. Wakelam, D. Xie, H. Guo and K. M. Hickson, Phys. Chem. Chem. Phys., 15, 13888 (2013).

27. K. Prozument, R. G. Shaver, M. Ciuba, J. S. Muenter, G. B. Park, J. F. Stanton, H. Guo, B. M. Wong, D. S. Perry, and R. W. Field, Faraday Disc. 163, 33 (2013).

28. G. Czako, R. Liu, M. Yang, J. M. Bowman, and H. Guo, J. Phys. Chem. A, 117, 6409 (2013).

29. B. Jiang and H. Guo, J. Chem. Phys., 139, 054112 (2013).

30. B. Jiang and H .Guo, J. Phys. Chem. C., 117, 16127 (2013).

Gustafson , William

Gustafson, W. I., P.-L. Ma, H. Xiao, B. Singh, P. J. Rasch, and J. D. Fast, 2013: The Separate Physics and Dynamics Experiment (SPADE) framework for determining resolution awareness: A case study of microphysics. J. Geophys. Res., 118, 9258-9276, doi:10.1002/jgrd.50711.

Gygi , Francois

Quan Wan, Leonardo Spanu, Giulia A. Galli, and François Gygi, Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network J. Chem. Theory Comput., 2013, 9 (9), pp 4124–4130 DOI: 10.1021/ct4005307

Cui Zhang1, Tuan Anh Pham1, François Gyg, and Giulia Galli Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics, J. Chem. Phys. 138, 181102 (2013); http://dx.doi.org/10.1063/1.4804621

Hyon , Chang Ha

"Measurement of cosmic ray energy spectrum with IceTop-73" IceCube Collaboration: M. G. Aartsen et al Physical Review D 88 (2013) 042004

"Measurement of Atmospheric Neutrino Oscillations with IceCube" IceCube Collaboration: R. Abbasi et al Physical Review Letters 111 (2013) 081801 [arXiv:1305.3909]

"Measurement of South Pole Ice Transparency with the IceCube LED Calibration System" IceCube Collaboration: M. G. Aartsen et al Nuclear Instruments and Methods A711 (2013) 73-89 [arXiv:1301.5361]

"First Observation of PeV-Energy Neutrinos with IceCube" IceCube Collaboration: M. G. Aartsen et al Physical Review Letters 111 (2013) 021103 [arXiv:1304.5356]

"All-Particle Cosmic Ray Energy Spectrum Measured with 26 IceTop Stations" IceCube Collaboration: R. Abbasi et al Astroparticle Physics 44 (2013) 40-58 [arXiv:1202.3039]

"Search for Dark Matter Annihilations in the Sun with the 79-string IceCube Detector" IceCube Collaboration: M. G. Aartsen et al Physical Review Letters 110 (2013) 131302 [arXiv:1212.4097]

"Search for Galactic PeV Gamma Rays with the IceCube Neutrino Observatory" IceCube Collaboration: M. G. Aartsen et al Physical Review D87 (2013) 062002 [arXiv:1210.7992]

"An Improved Method for Measuring Muon Energy Using the Truncated Mean of dE/dx" IceCube Collaboration: R. Abbasi et al Nuclear Instruments and Methods A703 (2013) 190-198 [arXiv:1208.3430]

"Observation of Cosmic Ray Anisotropy with the IceTop Air Shower Array" IceCube Collaboration: M. G. Aartsen et al Astrophysical Journal 765 (2013) 55 [arXiv:1210.5278]

"IceTop: The Surface Component of IceCube" IceCube Collaboration: R. Abbasi et al Nuclear Instruments and Methods A700 (2013) 188-220 [arXiv:1207.6326]

"Cosmic Ray Composition and Energy Spectrum from 1-30 PeV Using the 40-String Configuration of IceTop and IceCube" IceCube Collaboration: R. Abbasi et al Astroparticle Physics 42 (2013) 15-32 [arXiv:1207.3455]

"Searches for High-Energy Neutrino Emission in the Galaxy with the Combined IceCube-AMANDA Detector" IceCube Collaboration: R. Abbasi et al Astrophysical Journal 763 (2013) 33 [arXiv:1210.3273]

"Search for Relativistic Magnetic Monopoles with IceCube" IceCube Collaboration: R. Abbasi et al Physical Review D87 (2013) 022001 [arXiv:1208.4861]

"Lateral Distribution of Muons in IceCube Cosmic Ray Events" IceCube Collaboration: R. Abbasi et al Physical Review D87 (2013) 012005 [arXiv:1208.2979]

"Use of Event-Level Neutrino Telescope Data in Global Fits for Theories of New Physics" P. Scott, C. Savage, J. Edsj ̈o and the IceCube Collaboration: R. Abbasi et al. Journal of Cosmology and Astroparticle Physics 11 (2012) 057, November 2012 [arXiv:1207.0810 [hep–ph]].

"Search for Neutrinos from Annihilating Dark Matter in the Direction of the Galactic Center with the 40-String IceCube Neutrino Observatory" IceCube Collaboration: R. Abbasi et al. e–print archive arXiv:1210.3557 [astro–ph.HE], 12 October 2012; revised version arXiv:1210.3557v2 [astro–ph.HE], 29 January 2013.

"Design and Performance of the South Pole Acoustic Test Setup" Y. Abdou et al. Nuclear Instruments and Methods A683 (2012) 78–90, 11 August 2012 [arXiv:1105.4339 [astro–ph.IM]].

"A Search for Ultrahigh Energy Tau Neutrinos with IceCube" IceCube Collaboration: R. Abbasi et al. Physical Review D86 (2012) 022005, 26 July 2012 [arXiv:1202.4564 [astro–ph.HE]].

"The Design and Performance of IceCube DeepCore" IceCube Collaboration: R. Abbasi et al. Astroparticle Physics 35 (2012) 615–624, May 2012 [arXiv:1109.6096 [astro–ph.IM]].

Habib , Salman

Ann Almgren, John Bell, Mike Lijewski, Zarija Lukić, and Ethan Van Andel, "Nyx: A Massively Parallel AMR Code for Computational Cosmology", Astrophys. J. (in press); arXiv:1301.4498 [astro-ph.IM]

Hagos , Samson

Hagos, S., Z. Feng, S. McFarlane, L. R. Leung, 2013 : Environment and the lifetime of tropical deep convection in a high resolution regional model simulation. J. Atmos. Sci.70(8) :2409-2425. Hagos S., Z. Feng, K. Landu, C. N. Long., and C. Zhang 2013 : Detrained Hydrometeors from ITCZ initiate deep convection in Madden-Julian Oscillation. Submitted to GRL.

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., accepted. Hamill, T. M., G. T. Bates, J. S. Whitaker, D. R. Murray, M. Fiorino, T. J. Galarneau, Jr., Y. Zhu, and W. Lapenta, 2012: NOAA's second-generation global medium-range ensemble reforecast data set. Bull Amer. Meteor. Soc., in press.

Hammond , Jeff

Edgar Solomonik, Devin Matthews, Jeff Hammond, and James Demmel; Cyclops Tensor Framework: reducing communication and eliminating load imbalance in massively parallel contractions; Proceedings of the IEEE International Parallel and Distributed Processing Symposium (IPDPS), Boston, MA, May 2013. (http://ieeexplore.ieee.org/xpl/articleDetails.jsp?arnumber=6569864)

Haranczyk , Maciej

1. F. Yan, M. Lartey, K. Damodaran, E. Albenze, R. Thompson, J. Kim, M. Haranczyk, H. Nulwala, D. Luebke, B. Smit –“Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort”- Physical Chemistry and Chemical Physics (PCCP) 15 (2013) 3264-3272

2. M. Haranczyk, P. Urbaszek, E.G. Ng, T. Puzyn – “Combinatorial × Computational × Cheminformatics Approach to Characterization of Congeneric Libraries of Organic Pollutants” - Journal of Chemical Information and Modeling 52 (2012) 2902–2909

3. R.L. Martin, T.F. Willems, L-C. Lin, J. Kim, J. Swisher, B. Smit, M. Haranczyk –“ Similarity-driven Discovery of Porous Materials for Adsorption-based Separations” – ChemPhysChem 13 (2012) 13, 3595 – 3597 (featured on the issue’s cover)

4. Z.G. Keolopile, M. Gutowski, M. Haranczyk – “Discovery of Most Stable Structures of Neutral and Anionic Phenylalanine through Automated Scanning of Tautomeric and Conformational Spaces” – Journal of Chemical Theory and Computation

5. K. Odziomek, A. Gajewicz, M. Haranczyk, T. Puzyn – “How the origin of air/water partition coefficient (log KAW) influences the results of environmental fate modeling for POPs” - Atmospheric Environment 73 (2013) 177-184

Harkay , Katherine

"Searching for low-workfunction phases in the Cs-Te system: The case of Cs2Te5" by Anthony Ruth, Károly Németh, Katherine C. Harkay, Joseph Z. Terdik, Linda Spentzouris, and Jeff Terry, J. Appl. Phys. 113, 183703 (2013); http://dx.doi.org/10.1063/1.4804155

Harmon , Bruce

1. Rana Biswas, Erik Timmons, “Nano-photonic light trapping near the Lambertian limit in organic solar cell architectures,” Optics Express 21 Iss. S5, pp. A841–A846 (2013). DOI:10.1364/OE.21.00A841

2. Rana Biswas, Sambit Pattnaik, Chun Xu, Joydeep Bhattacharya, Nayan Chakravarty, Vikram Dalal “Photonic and plasmonic crystal based enhancement of solar cells- overcoming the Lambertian classical 4n2 limit” J. Materials Research 28, (2013). DOI: 10.1557/jmr.2013.41. Invited Feature Paper.

3. Chun Xu, R. Biswas, K.-M. Ho, “Emission enhancement in nanowire arrays”, Optics Communications, 287, 250-253 (2012). DOI:10.1016/j.optcom.2012.09.049

4. Xukai Xin, Rana Biswas, Zhiqun Lin, Ab initio Simulation of Charge Transfer at the Quantum Dot/TiO2 Interface, submitted to Physical Review B- under review.

[1] N. Liu, Z. Q. Zheng, Y. X. Yao, G. P. Zhang, N. Lu, P. J. Li, C. Z. Wang, K. M. Ho, “Fine band gap modulation effects of aGNRs by an organic functional group: a first-principles study”, J. Phys. D: Appl. Phys. 46, 235101 (2013).

[2] H. Xie, W. C. Lu, W. Zhang, P. H. Qin, C. Z. Wang, K. M. Ho,“Electronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene” Chem. Phys. Lett. 572, 48 (2013).

[3] Xiaojie Liu, Cai-Zhuang Wang, Myron Hupalo, Hai-Qing Lin, Kai-Ming Ho and Michael C. Tringides, “Metals on Graphene: Interactions, Growth Morphology, and Thermal stability”, Crystal, 3, 79 (2013).

[4] Gun-Do Lee, Euijoon Yoon, Nong-moon Hwang, Cai-Zhuang Wang, and Kai-Ming Ho, “Atomic Process of Dislocation Formation in Graphene”, J. Phys. Condensed Matter, 25, 155301, (2013).

[5] G. D. Lee, E. Yoon, N. M. Hwang, C. Z. Wang, K. M. Ho, “Formation and development of dislocation in graphene”, Appl. Phys. Lett. 102, 021603 (2013).

[6] Dahai Shao, Xiaojie Liu, Ning Lu, C.-Z. Wang, Kai-Ming Ho, M.C. Tringides and P.A. Thiel, “Effect of Oxygen on the Stability of Ag islands on Si(111)-(7x7)”, Surf. Sci. 606, 1871 (2012).

Harris , Charles

1. J.P. Lomont, A.J. Shearer, S.C. Nguyen, C.B. Harris "Picosecond TRIR Studies of M3(CO)12 (M = Fe, Os) Clusters in Solution", Organometallics, 32, 2178, (2013).

2. J.P. Lomont, S.C. Nguyen, and C. B. Harris "Insights into the Photochemical Disproportionation of Transition Metal Dimers on the Picosecond Timescale", J. Phys. Chem. A., 177, 3777 (2013).

3. J.P. Lomont, S.C. Nguyen, and C. B. Harris "Direct Observation of a Bent Carbonyl Ligand in a 19-Electron Transition Metal Complex", J. Phys. Chem. A., 117, 2317 (2013).

4. J.P. Lomont, S.C. Nguyen, and C.B. Harris "Reactivity of TEMPO toward 16- and 17-Electron Organometallic Reaction Intermediates: A Time-Resolved IR Study", J. Am. Chem. Soc, 136, 11266, (2013).

5. S.C. Nguyen, J.P. Lomont, and C. B. Harris "Mass Effect on Rotational Diffusion of Small Solutes in Solution", Chem. Phys., 422, 31 (2013).

6. A.D. Hill, M.C. Zoerb, S.C. Nguyen, J.P. Lomont, M.A. Bowring, C.B. Harris "Determining Equilibrium Fluctuations Using Temperature-Dependent 2D-IR", J. Phys. Chem. B. ,ASAP, DOI: 10.1021/jp403791k, (2013).

Head-Gordon , Martin

Willard, A. P., D. T. Limmer, P. A. Madden and D. Chandler, "Characterizing heterogeneous dynamics at hydrated electrode surfaces," J. Chem. Phys. 138, 184702 (2013)

Limmer, D. T., A. P. Willard, P. A. Madden and D. Chandler, "Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic," Proc. Natl. Acad. Sci. USA 110, 4200-4205 (2013)

Head-Gordon , Teresa

1. O. N. Demerdash, E.-H. Yap and T. Head-Gordon (2013). Advanced potential energy surfaces for condensed phase simulation. Ann. Rev. Phys. Chem. In press

2. T. Vazina, K. A. Ball, H. Lu, T. Head-Gordon, M-M. Poo, D. V. Schaffer (2013). Efficient derivation of cortical glutamatergic neurons from human pluripotent stem cells: A model to study Alzheimer's disease. Neurobiology of Disease, In press.

3. K. A. Ball, D. E. Wemmer & T. Head-Gordon (2013). Determining the structural ensemble of intrinsically disordered proteins using computation and experiment. In preparation.

4. 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.

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

6. K. A. Ball, A. Phillips, D. E. Wemmer & T. Head-Gordon (2013). Differences in Beta-strand populations of monomeric ABeta40 and ABeta42. Biophys. J. 104 (12), 2714-2724 (Cover art)

7. 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 .

8. D. J. Wales and T. Head-Gordon (2012). Evolution of the potential energy landscape with static pulling force for two model proteins. J. Phys. Chem. B 116 (29), 8394-8411.

Held , Eric

"Self-consistent simulations of nonlinear magnetohydrodynamics and profile evolution in stellarator configurations", M. G. Schlutt, C. C. Hegna, C. R. Sovinec, E. D. Held, and S. E. Kruger Phys. Plasmas 20, 056104 (2013).

"Closure and transport theory for high-collisionality electron-ion plasmas" Jeong-Young Ji and Eric D. Held, Phys. Plasmas 20, 042114 (2013).

Henkelman , Graeme

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 , (in press, 2013).

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 , (in press, 2013).

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 (in press, 2013).

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).

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).

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).

P. Xiao, Z. Q. Deng, A. Manthiram, and G. Henkelman, Calculations of oxygen stability in lithium rich cathodes, J. Phys. Chem. C 116, 23201-23204 (2012).

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).

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) "New Implicit Solvation Scheme for Solid Surfaces," M. Faheem, S. Suthirakun, A. Heyden, J. Phys. Chem. C 116, 22458-22462 (2012).

2) "Nucleation, Growth and Adsorbate-induced Changes in Composition for Co-Au Bimetallic Clusters on TiO2," R. P. Galhenage, S. C. Ammal, H. Yan, A. S. Duke, S. A. Tenney, A. Heyden, D. A. Chen, J. Phys. Chem. C 116, 24616-24629 (2012).

3) "Microkinetic Modeling of the Decarboxylation and Decarbonylation of Propanoic Acid over Pd (111) Model Surfaces Based on Parameters Obtained from First Principles," J. Lu, S. Behtash, M. Faheem, A. Heyden, J. Catal. 305, 56-66 (2013).

4) "Origin of the Unique Activity of Pt/TiO2 Catalysts for the Water-Gas Shift Reaction," S. C. Ammal, A. Heyden, J. Catal. 306, 78-90 (2013).

5) "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).

6) "Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces," S. Behtash, J. Lu, M. Faheem, A. Heyden, Green Chemistry IN PRESS (2013).

7) "On the Importance of Platinum-Ceria Interfaces for the Water-Gas Shift Reaction," S. Aranifard, S. C. Ammal, A. Heyden, J. Catal. Accepted(2013).

Hicks , Elizabeth

Gravitationally Unstable Flames: Rayleigh-Taylor Stretching versus Turbulent Wrinkling Hicks, E. P.; Rosner, R. The Astrophysical Journal, Volume 771, Issue 2, article id. 135, 12 pp. (2013) (http://adsabs.harvard.edu/abs/2013ApJ...771..135H)

Hinchliffe , Ian

All of the 91 papers listed here http://inspirehep.net/search?ln=en&ln=en&p=a+hinchliffe+and+d+after+september+2012+and+d+before+october+2013&of=hb&action_search=Search&sf=&so=d&rm=&rg=25&sc=0

Hingerty , Brian

1: 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.

2: 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 2. [Epub ahead of print] PubMed PMID: 23758590.

3: 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.

4: 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.

5: Tang Y, Liu Z, Ding S, Lin CH, Cai Y, Rodriguez FA, Sayer JM, Jerina DM, Amin S, Broyde S, Geacintov NE. Nuclear magnetic resonance solution structure of an N(2)-guanine DNA adduct derived from the potent tumorigen dibenzo[a,l]pyrene: intercalation from the minor groove with ruptured Watson-Crick base pairing. Biochemistry. 2012 Dec 4;51(48):9751-62. doi: 10.1021/bi3013577. Epub 2012 Nov 15. PubMed PMID: 23121427; PubMed Central PMCID: PMC3578312.

6: 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.

7: 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.

8: 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.

9: Ding S, Kropachev K, Cai Y, Kolbanovskiy M, Durandina SA, Liu Z, Shafirovich V, Broyde S, Geacintov NE. Structural, energetic and dynamic properties of guanine(C8)-thymine(N3) cross-links in DNA provide insights on susceptibility to nucleotide excision repair. Nucleic Acids Res. 2012 Mar;40(6):2506-17. doi: 10.1093/nar/gkr1087. Epub 2011 Dec 1. PubMed PMID: 22135299; PubMed Central PMCID: PMC3315297.

Raphael , William Hix

1) S. W. Bruenn, A. Mezzacappa, W. R. Hix, E. J. Lentz, O. E. Bronson Messer, E. J. Lingerfelt, J. M. Blondin, E. Endeve, P. Marronetti & K. N. Yakunin (2013), Axisymmetric Ab Initio Core-collapse Supernova Simulations of 12-25 M_sun Stars, ApJ, 767 L6.

2) M. Chertkow, O. E. B. Messer, W. R. Hix, C.-T. Lee, P. Marronetti, K. Yakunin, S. Bruenn, E. Lentz, J. Blondin & A. Mezzacappa (2012), Advancements in modeling self-consistent core collapse supernovae with CHIMERA, J. Phys.: Conf. Ser., 402 012025.

3) W. R. Hix, E. Lentz, M. L. Baird, M. A. Chertkow, C. T. Lee, J. Blondin, S. Bruenn, O. E. B. Messer & A. Mezzacappa (2013), Core-collapse Supernovae, in Proceedings of the VI European Summer School on Experimental Nuclear Astrophysics (ENAS 6), M. La Cognata, L. Lamia, C. Rolfs & C. Spitaleri, eds. (SISSA Proceedings of Science), 19.

4) E. Lentz, S. W. Bruenn, J. A. Harris, M. A. Chertkow, W. R. Hix, A. Mezzacappa, O. E. Bronson Messer, J. M. Blondin, P. Marronetti, C. M. Mauney & K. N. Yakunin (2013), Two- and three-dimensional simulations of core-collapse supernovae with CHIMERA, in Nuclei in the Cosmos (NIC XII), J. Lattanzio, A. Karakas, M. Lugaro & G. Dracoulis., eds. (SISSA Proceedings of Science), 208.

5) E. J. Lentz, A. Mezzacappa, O. E. B. Messer, W. R. Hix & S. W. Bruenn (2012), Interplay of Neutrino Opacities in Core-collapse Supernova Simulations, ApJ, 760 94.

Ho , Kai-Ming

[1] 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, Accepted.

[2] ManhCuong 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. Accepted.

[3] N. Liu, Z. Q. Zheng, Y. X. Yao, G. P. Zhang, N. Lu, P. J. Li, C. Z. Wang, K. M. Ho, “Fine band gap modulation effects of aGNRs by an organic functional group: a first-principles study”, J. Phys. D: Appl. Phys. 46, 235101 (2013).

[4] Gun-Do Lee, Euijoon Yoon, Nong-moon Hwang, Cai-Zhuang Wang, and Kai-Ming Ho, “Atomic Process of Dislocation Formation in Graphene”, J. Phys. Condensed Matter, 25, 155301, (2013).

[5] G. P. Zhang, Xiaojie Liu, C. Z. Wang, Y. X. Yao, J. Zhang, and K. M. Ho, “Electronic and spin transport properties of grapheme nanoribbon mediated by metal adatoms: a studt by the QUAMBO-NEGF approach”, J. Phys. Condensed Matter, 25, 105302 (2013).

[6]N. Liu, N. Lu, Y. X. Yao, G. P. Zhang, C. Z. Wang, K. M. Ho, “Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires”, J. Phys. D: Appl. Phys. 46, 135302 (2013.

[7] G. D. Lee, E. Yoon, N. M. Hwang, C. Z. Wang, K. M. Ho, “Formation and development of dislocation in graphene”, Appl. Phys. Lett. 102, 021603 (2013).

[8] Li-Zhen Zhao, Wen-Cai Lu, Wei Qin, Qing-Jun Zang, C.Z. Wang, and K.M. Ho, “Endohedral cage and layered structures of Al46”, Chem. Phys. Lett. 549, 44 (2012).

Hoeche , Stefan

Phys.Rev. D88 (2013) 014040 Phys.Rev. D88 (2013) 014025

http://arxiv.org/abs/arXiv:1309.3598

Hogan , Daniel

NEXT Collaboration. Near-intrinsic energy resolution for 30-662 keV gamma rays in a high pressure xenon electroluminescent TPC. Nucl. Instrum. Meth. A 708, 101 (2013).

Holland , Chris

C. Holland, J.E. Kinsey, J.C. DeBoo, K.H. Burrell, T.C. Luce, C.C. Petty, A.E. White, T.L. Rhodes, L. Schmitz, E.J. Doyle, J.C. Hillesheim, G.R. McKee, Z. Yan, S.P. Smith, G. Wang, L. Zeng, B. Grierson, P. Mantica, P.B. Snyder, R.E. Waltz, G.M. Staebler, and J. Candy, Validation Studies of Gyrofluid and Gyrokinetic Predictions of Transport and Turbulence Stiffness Using the DIII-D Tokamak, Nucl. Fusion 53 (2013) 083027.

N.T. Howard, A.E. White, M. Greenwald, M.L Reinke, J. Walk, C. Holland, J. Candy, and T. Gorler Investigation of the Transport Shortfall in Alcator C-Mod L-Mode Plasmas Physics of Plasmas 20, 032510 (2013)

Hong , Sampyo

S. Hong, and T. S. Rahman, “Rationale for the Higher Reactivity of Interfacial Sites in Methanol Decomposition on Au13/TiO2(110)”, J. Am. Chem. Soc., 2013, 135 (20), pp 7629–7635.

Hsiao , Chao-Tsung

J. Ma, C-T. Hsiao, G.L. Chahine,EULER-LAGRANGE SIMULATIONS OF BUBBLE CLOUD DYNAMICS NEAR A WALL, International Mechanical Engineering Congress and Exposition 2013, Ca , Nov. 15-21, 2013

Hsiao , Eric

Hsiao, E.Y. et al., 2013. The Earliest Near-infrared Time-series Spectroscopy of a Type Ia Supernova. The Astrophysical Journal, 766(2), p.72.

Folatelli, G. et al., 2013. Spectroscopy of Type Ia Supernovae by the Carnegie Supernova Project. The Astrophysical Journal, 773(1), p.53.

Childress, M.J. et al., 2013. Spectroscopic Observations of SN 2012fr: A Luminous, Normal Type Ia Supernova with Early High-velocity Features and a Late Velocity Plateau. The Astrophysical Journal, 770(1), p.29.

Milisavljevic, D. et al., 2013. SN 2012au: A Golden Link between Superluminous Supernovae and Their Lower-luminosity Counterparts. The Astrophysical Journal Letters, 770(2), p.L38.

Foley, R.J. et al., 2012. The First Maximum-light Ultraviolet through Near-infrared Spectrum of a Type Ia Supernova. The Astrophysical Journal Letters, 753(1), p.L5.

Hu , Ying

Ying S. Hu, Quan Zhu, Keri Elkins, Kevin Tse, Yu Li, James Fitzpatrick, Inder M. Verma, and Hu Cang, Light- Sheet Bayesian Microscopy Enables Deep-Cell Super-Resolution Imaging of Heterochromatin in Live Human Embryonic Stem Cells, accepted by Optical Nanoscopy.

Idrobo , Juan

C. Li, Y. Wu, T. J. Pennycook, A. R. Lupini, D. N. Leonard, W. Yin, N. Paudel, M. Al-Jassim, Y. Yan, and S. J. Pennycook, "Carrier Separation at Dislocation Pairs in CdTe," Phys Rev Lett, 111, 096403 (2013).

J. Lee, W. Zhou, S. J. Pennycook, J. –C. Idrobo and S. T. Pantelides, "Direct visualization of reversible dynamics in a Si6 cluster embedded in a graphene pore," Nature Communications 4 1650 (2013)

R. Ishikawa, A.R. Lupini, S.D. Findlay & S.J. Pennycook, "Quantitative Annular Dark Field Electron Microscopy Using Single Electron Signals," Microsc. Microanal. in press. W. Zhou, M. D. Kapetanakis, M. P. Prange, S. T. Pantelides, S. J. Pennycook, and J.-C. Idrobo, “Direct Determination of the Chemical Bonding of Individual Impurities in Graphene,” Physical Review Letters 109, 206803 (2012).

Im , Hong

1. S.P. Roy, P.G. Arias, V.R. Lecoustre, D.C. Haworth, H.G. Im, A. Trouve, "Development of High Fidelity Soot Aerosol Dynamics Models Using Method of Moments with Interpolative Closure," Aerosol Science and Technology, under review (2013).

2. V.R. Lecoustre, P.G. Arias, S.P. Roy, Z. Luo, D.C. Haworth, H.G. Im, T.F. Lu, A. Trouve, "Direct Numerical SImulations of Non-premixed Ethylene-Air Flames: Local Flame Extinction Criterion," Combustion and Flame, under review (2013).

Ivanov , Ivaylo

1. 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) doi: 10.1093/nar/gkt810

2. Wang, L.; Xu, X.; Kumar, R.; Mati, B.; Liu, C. T.; Ivanov, I.*; Lee, T.; Benkovic, S*. Probing DNA clamps with single-molecule force spectroscopy. Nucleic Acids Research (2013) 41, 7804-7814 doi:10.1093/nar/gkt487

3. Brosey C. A.; Yan C.; Tsutakawa S. E.; Heller W.T.; Tainer J.A.; Ivanov I.*; Chazin W. J.* A new structural framework for integrating replication protein A into DNA processing machinery. Nucleic Acids Research (2013) 41, 2313-2327 doi:10.1093/nar/gks1332 (selected as a featured paper in the top 5% of NAR submissions; featured by Oak Ridge National Lab at: http://www.sns.gov/research/highlights/BioSANS/protein-activity-dna.html)

4. Tsutakawa S.E. et al. Common structural basis for apurinic/apyrimidinic endonuclease catalytic activity in structurally non-homologous APE1 and Endonuclease IV. Journal of Biological Chemistry (2013) 288, 8445-55. doi: 10.1074/jbc.M112.422774

Izzo , Valerie

Izzo, V.A., "Impurity mixing and radiation asymmetry in massive gas injection simulations of DIII-D" Physics of Plasmas 20, 056107 (2013)

Jain , Atul

Schaefer, K. M., C. R. Schwalm, C. A. Williams, M. Arain, A. G. Barr, J. M. Chen, K. J. Davis, D. D. Dimitrov, T. W. Hilton, D. Y. Hollinger, E. Humphreys, B. Poulter, B. Raczka, A. D. Richardson, A. Sahoo, P. E. Thornton, R. Vargas, H. Verbeeck, R. S. Anderson, I. Baker, T. Black, P. V. Bolstad, J. Chen, P. Curtis, A. R. Desai, M. Dietze, D. Dragoni, C. Gough, R. F. Grant, L. Gu, A. Jain, C. J. Kucharik, B. E. Law, S. Liu, E. Lokipitiya, H. Margolis, R. Matamala, J. McCaughey, R. K. Monson, J. Munger, W. C. Oechel, C. Peng, D. T. Price, D. M. Ricciuto, W. J. Riley, N. T. Roulet, H. Tian, C. Tonitto, M. S. Torn, E. Weng, and X. Zhou, 2012: A model-data comparison of Gross Primary Productivity: Results from the North American Carbon Program site synthesis, J. Geophys. Res., 117, G03010, doi:10.1029/2012JG001960.

Barman, R., M. Liang and A.K. Jain (2013). Climate-driven uncertainties in terrestrial gross primary production: a site-level to global scale analysis. Global Change Biol. (in press). Barman, R., M. Liang and A. K. Jain (2013). Climate-driven uncertainties in terrestrial energy and water fluxes: a site-level to global scale analysis. Global Change Biol. (in press) El-Masri, Bassil, R. Barman, P. Meiyappan, Y. Song, M. Liang, A. Jain (2013): Carbon dynamics in the Amazonian Basin: Integration of eddy covariance and ecophysiological data with a land surface model, Agricultural and Forest Meteorology (in press). Jain, A.K., P. Meiyappan, Y. Song, J. House (2013): CO2 emissions from land-use change affected more by nitrogen cycle, than by the choice of land cover data, Global Change Biology, DOI: 10.1111/gcb.12207.

Kauwe, M. G. De, B. E. Medlyn, S. Zaehle, M. Dietze, T. Hickler, A. Jain, Y. Luo, W. Parton, C. Prentice, P. Thornton, A. Walker, S. Wang, W.P. Wang, D. Warlind, E. Wang, K. Crous, K. Ellsworth, 2013: Water use and water use efficiency at elevated CO2: a model-data intercomparison at two contrasting temperate forest FACE sites, Global Change Biology, doi: 10.1111/gcb.12164.

Le Qu´er´e, C., R. J. Andres, T. Boden, T. Conway, R. A. Houghton, J. I. House, G. Marland, G. P. Peters, G. van der Werf, A. Ahlstr ¨om, R. M. Andrew, L. Bopp, J. G. Canadell, P. Ciais, S. C. Doney, C. Enright, P. Friedlingstein, C. Huntingford, A. K. Jain, C. Jourdain, E. Kato, R. Keeling, S. Levis, P. Levy, M. Lomas, B. Poulter, M. R. Raupach, J. Schwinger, S. Sitch, B. D. Stocker, N. Viovy, S. Zaehle, and N. Zeng, (2012): The global carbon budget 1959–2011, Earth Syst. Sci. Data Discuss., 5, 1–51, 2012, doi:10.5194/essdd-5-1-2012.

Yang, X., W. Post, P. Thornton, A. K. Jain (2013): The distribution of soil phosphorus in terrestrial equilibrium, Biogeosciences, 10, 2525–2537.

Jardin , Stephen

[Delgado2013a] L. Delgado-Aparicio, L. Sugiyama, et al., ?On the formation and stability of long-lived impurity-ion snakes in Alcator C-Mod,? Nucl. Fusion 53, 043019 (2013).

[Delgado2013b] L. Delgado-Aparicio, L. Sugiyama, et al., ?Formation and Stability of Impurity ?Snakes? in Tokamak Plasmas,? L. Delgado-Aparicio, L. Sugiyama, et al., Phys. Rev. Lett. 110, 065006 (2013)

[Ferraro2012] N.M. Ferraro. ?Calculations of two-fluid linear response to non-axisymmetric fields in tokamaks.? Phys. Plasmas 19, 056105 (2012)

[Ferraro2013] N.M. Ferraro, et al. ?Role of plasma response in displacements of the tokamak edge due to applied non-axisymmetric fields.? Nucl. Fusion 53, 073042 (2013)

[Jardin2012a] S. C. Jardin, N. Ferraro, J. Breslau, J. Chen, ?Multiple timescale calculations of sawteeth and other global macroscopic dynamics of tokamak plasmas?, Computational Science and Discovery (2012) 5 014002

[Jardin2012b] S. C. Jardin, ?Review of implicit methods for the magnetohydrodynamic description of magnetically confined plasmas?, J. Comput. Phys, 231 822-838 (2012)

[Jardin2013] S. C. Jardin, "MHD Simulations for Fusion Applications", Panoramas & Syntheses 38 (2013), 177-235 (A publication of the French Mathematical Society)

[Lyons2012] B. Lyons, S. C. Jardin, J.J. Ramos, ?Numerical calculation of neoclassical distribution functions and current profiles in low collisionality, axisymmetric plasmas?, (2012) Phys. Plasmas 19 082515

[Strauss2013]H. Strauss, R. Paccagnella, J. Breslau, L. Sugiyama, S. Jardin, ?Sideways wall force produced during tokamak disruptions?, Nuclear Fusion 53, 073018 (2013)

[Sugiyama2012] L.E. Sugiyama, ?Intrinsic stochasticity in fusion plasmas,? Physica Scripta 86, 058205 (2012).

[Sugiyama2013a] L. Sugiyama, ?On the formation of m=1, n=1 density snakes,? Phys. Plasmas 20 032504 (2013).

[Yuan2012] X. Yuan, S.C. Jardin, D. Keyes, ?Numerical simulation of four-field extended magnetohydrodynamics in dynamically adaptive curvilinear coordinates via Newton-Kyrlov-Schwartz?, J. Comput. Physics (2012), 231 5822-53

[Yuan2013] X. Yuan, X. Li, I. Yamazaki, S. C. Jardin, A. Koniges, D. Keyes, ?Application of PDSLin to the magnetic reconnection problem?, (2013) Computational Science and Discovery 6 014002

[Jardin2012a] S. C. Jardin, N. Ferraro, J. Breslau, J. Chen, “Multiple timescale calculations of sawteeth and other global macroscopic dynamics of tokamak plasmas”, Computational Science and Discovery (2012) 5 014002

[Jardin2013] S. C. Jardin, "MHD Simulations for Fusion Applications", Panoramas & Syntheses 38 (2013), 177-235 (A publication of the French Mathematical Society)

Jayaraman , Arthi

E. Jankowski, H. Marsh, A. Jayaraman*, Computationally linking molecular features of conjugated polymers and fullerene derivatives to bulk heterojunction morphology Macromolecules 2013, 46 (14), pp 5775–5785 DOI: 10.1021/ma400724e

T. Martin, A. Jayaraman*, Polydisperse Polymer Grafts for Stabilizing Dispersion of Homopolymer Grafted Nanoparticles in Chemically Identical Homoolymer Matrix. Peer-reviewed article for special issue on ‘Emerging Investigators in Soft Matter’ in Soft Matter 9 (29), 6876 – 6889 (2013) H. Marsh, A. Jayaraman*, Morphological Studies of Blends of Conjugated Polymers and Acceptor Molecules using Langevin Dynamics Simulations ‘ J. Polymer Science B: Polymer Physics 51 (1), 64-77 (2013)

Jellinek , Julius

S. Kwon, G. Krylova, A. Sumer, M. Schwartz, E. Bunel, C. Marshall, S. Chattopadhyay, B. Lee, J. Jellinek, E. Shevchenko CAPPING LIGANDS AS SELECTIVITY SWITCHERS IN HYDROGENATION REACTIONS Nano Letters 12, 5382 (2012)

R. Santamaria, J. Soullard, X. Bokhimi, and J. Jellinek PRESSURE-INDUCED METALLIZATION OF Li(+)-DOPED HYDROGEN CLUSTERS J. Phys. Chem. A 117, 5642 (2013)

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. (in press) A. W. Pelzer, J. Jellinek and K. A. Jackson H2 REACTIONS ON PALLADIUM CLUSTERS J. Phys. Chem A (in press) 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. (in press) OUR FIGURE IS ACCEPTED FOR THE COVER PAGE OF THE JOURNAL J. Jellinek TRANSITION FROM ATOMS TO CLUSTERS TO CONDENSED MATTER Adv. Chem. Phys. (in press)

Jena , Puru

Li, X. W., Zhou, J, Wang, Q., and Jena, P.: “Magnetic properties of two dimensional silicon carbide triangular nanoflakes based kagome lattices”, J. Nanoparticle Research 14, 1056 (2012)

Gupta, B. C., Konar, S., and Jena, P.: “Electric field induced metallic transition of (3,3) carbon nanotube supported on patterned hydrogen terminated Si(001)-1x1 surface”, J. Nanoparticles Research 14, 909 (2012) •

Paduani, C., and Jena, P.: “Super and hyperhalogen behavior in MgXn and GdXn (X =F, BF4) clusters”, J. Nanoparticles Research 14, 1035 (2012)

Zhao, Q., Li, S., Pathak, B., Araújo, C. M., Ahuja, R., and Jena, P.: ”C60-mediated hydrogen desorption in Li-N-H systems”, J. Nanotechnology 23, 485406 (2012).

Paduani, C. and Jena, P.: “Structure, stability and superhalogen properties of sodium and magnesium borohydrides”, Chem. Phys. Lett. 556, 173 (2013).

Koirala, P., Pradhan, K., Kandalam, A., and Jena, P.: "Electronic and Magnetic Properties of Manganese and Iron Atoms Decorated with BO2 Superhalogens", J. Phys. Chem. A (invited) 117, 1310 (2013)

Paduani, C. and Jena, P.: “Role of Ti-based catalysts in the dehydrogenation mechanism of magnesium borohydride: A Cluster approach”, Int. Journal of Hydrogen Energy 38, 2357 (2013)

Wu, M. and Jena, P.: “Giant magnetic moments of B and C doped cubctohedral Mn13 clusters”, Nanoscale, 5, 2114 (2013)

Wu, M., Wang, Q., Sun, Q., and Jena, P.: “Functionalized Graphitic Carbon Nitride for Efficient Energy Storage”, J. Phys. Chem. C 117, 6055 (2013)

Wu, M. and Jena. P.: “Magnetic Hollow Cages with Colossal Moments”, J. Chem. Phys. 139, 044301 (2013)

Mukherjee, P., Gupta, B. C., and Jena, P.: “Electronic and magnetic properties of pristine and transition metal doped ZnTe nanowire”, J. Phys. Condes. Matter. 25, 266003 (2013)

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

Zu, G., Lu, K., Sun, Q., Kawazoe, Y., and Jena, P.: “Lithium-doped Triazine-based C3N4 Sheet for Hydrogen Storage at Ambient Temperature”, J. Comp. Mat. Science (in press) The article entitled “Magnetic Hollow Cages with Colossal Moments” (J. Chem. Phys. 139, 044301 (2013)) was highlighted on the cover of Journal of Chemical Physics.

Ryong , Chueng Ji

C.~-R.~Ji and B.~L.~G.~Bakker, %``Conceptual issues concerning generalized parton distributions,'' Int. J. Mod. Phys. E {bf 22}, no. 2, 1330002 (2013).

C.~-R.~Ji, B.~L.~G.~Bakker, H.~-M.~Choi and A.~Suzuki, %``Ideas of Four-Fermion Operators in Electromagnetic Form Factor Calculations,'' Physical Review D 87, {bf 093004} (2013) [arXiv:1303.3936 [hep-ph]].

C. -R. Ji and A. T. Suzuki, %``Interpolating Scattering Amplitudes between the Instant Form and the Front Form of Relativistic Dynamics," Phys. Rev. D 87, 065015 (2013) [arXiv:1212.2265 [hep-th]].

C. -R. Ji, W. Melnitchouk and A. W. Thomas, %``Comment on 'Taming the pion cloud of the nucleon'," Phys. Rev. Lett. 110, 179101 (2013) [arXiv:1206.3671 [nucl-th]].

M.~Burkardt, K.~S.~Hendricks, C.~-R.~Ji, W.~Melnitchouk and A.~W.~Thomas, %``Pion momentum distributions in the nucleon in chiral effective theory,'' Phys. Rev. D {bf 87}, 056009 (2013) [arXiv:1211.5853 [hep-ph]].

Jiang , De-en

Liu, H. J.; Cooper, V. R.; Dai, S.; Jiang, D. E.* “Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas”, J. Phys. Chem. Lett., 3, 3343–3347 (2012).

Liu, H. J.; Dai, S.; Jiang, D. E.* “Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics”, Nanoscale, in press. (doi:10.1039/C3NR02852F)

Liu, H. J.; Dai, S.; Jiang, D. E.* “Permeance of H2 through Porous Graphene from Molecular Dynamics”, Solid State Comm., in press. (doi:10.1016/j.ssc.2013.07.004)

Li, G.; Jiang, D. E.; Liu, C.; Yu, C.; Jin, R.* ”Oxide-Supported Atomically Precise Gold Nanocluster for Catalyzing Sonogashira Cross-Coupling”, J. Catal., 306, 177-183 (2013).

Jiang, D. E.*; Overbury, S. H.; Dai, S. ”Structure of Au15(SR)13 and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters”, J. Am. Chem. Soc., 135, 8786-8789 (2013).

Jiang, D. E.* ”The expanding universe of thiolated gold nanoclusters and beyond”, Nanoscale, 5, 7149- 7160 (2013).

Jiang, D. E.*; Overbury, S. H.; Dai, S. “Structures and Energetics of Pt Clusters on TiO2: Interplay between Metal-Metal Bonds and Metal-Oxygen Bonds”, J. Phys. Chem. C, 116, 21880 (2012).

Chen, H.; Zhang, Y.; Li, J.; Liu, H. J.; Jiang, D. E.; Zheng, J.* “Vibrational Cross Angles in Condensed Molecules: A Structural Tool“, J. Phys. Chem. A, 2013, 117 (35), pp 8407–8415.

Ju , Yiguang

1. Xiaolong Gou, Zheng Chen, Wenting Sun, Yiguang Ju, “A dynamic adaptive chemistry scheme with error control for combustion modeling with a large detailed mechanism,” Combustion and Flame 160 (2013) 225–231.

2. Hossam A. El-Asrag, Yiguang Ju, “Direct numerical simulations of exhaust gas recirculation effect on multistage autoignition in the negative temperature combustion regime for stratified HCCI flow conditions by using H2O2 addition,” Combustion Theory & Modeling, 17 (2013) 316-334.

3. Hossam A. El-Asrag and Yiguang Ju, “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 xxx (2013) xxx–xxx.

Kalyanaraman , Ananth

Daily, J., Krishnamoorthy, S., and Kalyanaraman, A. (2012), “Towards Scalable Optimal Sequence Homology Detection,” Proc. Workshop on Parallel Algorithms and Software for Analysis of Massive Graphs (ParGraph’12), DOI 10.1109/HiPC.2012.6507523.

Rytsareva, I., Kalyanaraman, A., Kishori, K., and Hallam, S. (2013), “Scalable heuristics for clustering biological graphs,” Proc. IEEE International Conference on Computational Advances in Bio and Medical Sciences, pp. 1-6, 2013. (The article is in press and is expected to be available through the IEEE digital library soon.)

Kanai , Yosuke

Role of Four-fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface D. Lee and Y. Kanai, J. Am. Chem. Soc. (Comm.) , 134, 20266 (2012)

Kara , Abdelkader

1) Electronic Structure of an Organic/Metal Interface: Pentacene/Cu(110) Kathrin M?ller, Ari P. Seitsonen, Thomas Brugger, James Westover, Thomas Greber, Thomas Jung, and Abdelkader Kara J. Phys. Chem. C, 2012, 116 (44), pp 23465?23471

2)Effect of van der Waals Interactions on the Adsorption of Olympicene Radical on Cu(111): Characteristics of Weak Physisorption versus Strong Chemisorption Handan Yildirim and Abdelkader Kara J. Phys. Chem. C, 2013, 117 (6), pp 2893?2902

3) Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions Handan Yildirim, Thomas Greber, and Abdelkader Kara J. Phys. Chem. C, accepted

4)Planarized Cyano-Functionalized Triarylamines on Au(111): Competing Intermolecular vs. Molecule/Substrate Interactions Stefano Gottardi, Kathrin M�ller, Juan Carlos Moreno-L�pez, Handan Yildirim, Ute Meinhardt, Milan Kivala, Abdelkader Kara, Meike St�hr Advanced Materials Interfaces, accepted

Karimabadi , Homa

S. Byna, J. Chou, O. Rübel, Prabhat, H. Karimabadi, W. S. Daughton, V. Roytershteyn, E. W. Bethel, M. Howison, K.-J. Hsu, K.-W. Lin, A. Shoshani, A. Uselton, and K. Wu. Parallel I/O, analysis, and visualization of a trillion particle simulation. In Proc. Conf. High Performance Computing, Networking, Storage and Analysis (SC), 2012.

Karplus , Martin

N. Calimet, M. Simoes, J.P. Changeux, M. Karplus, A. Taly, and M. Cecchini. On the Gating Mechanism of Pentameric Ligand-Gated Ion Channels, Proc. Natl. Acad. Sci. USA Early Edition, doi 10.1073/pnas.1313785110

L. Nilsson, J. Aden, M.S. Niemiec, K, Nam and P. Wittung-Stafshede Small pH and salt variations radically alter the thermal stability of metal-binding domains in the copper transporter, Wilson disease protein, J. Phys. Chem. B, in press

R. J. Petrella Optimization bias in energy-based structure prediction J. Theor. Comput. Chem., in press

I. V. Kalgin, A. Caflisch, S. F. Chekmarev and M. Karplus. New Insights into the Folding of a Beta-Sheet Miniprotein in a Reduced Space of Collective Hydrogen Bond Variables: Application to a Hydrodynamic Analysis of the Folding Flow, J. Phys. Chem. B 117, 6092-6105 (2013)

K. Nam Acceleration of semiempirical quantum mechanical calculations by extended Lagrangian molecular dynamics approach, J. Chem. Theory Comput. 9, 3393-3403, (2013)

V. Ovchinnikov, M. Cecchini and M. Karplus A simplified confinement method (SCM) for calculating absolute free energies and free energy differences, J. Phys. Chem. B, 116, 8584-8603, (2012)

Kasen , Daniel

D, Kasen, N.R. Badnell, and J. Barnes, “Opacities and Spectra of the r-process Ejecta of Neutron Star Mergers”, ApJ, 774, 25 (2013).

J. Barnes and D. Kasen, “Effect of a High Opacity on the Light Curves of Radioactively Powered Transients from Compact Object Mergers”, ApJ, 775, 18 (2013).

C. Raskin and D. Kasen, “Tidal Tail Ejection as a Signature of Type Ia Supernovae from White Dwarf Mergers”, ApJ, 772, 1 (2013).

J Dexter and D. Kasen, “Supernova Light Curves Powered by Fallback Accretion”, ApJ, 772, 30 (2013).

N. Roth, D. Kasen, P. Hopkins, E. Quataert, “Three-dimensional Radiative Transfer Calculations of Radiation Feedback from Massive Black Holes: Outflow of Mass from the Dusty Torus”, ApJ, 759, 36 (2012).

Kathmann , Shawn

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).

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).

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, in press (2013).

S. Imoto, S. S. Xantheas, S. Saito, “Molecular origin of the difference in the HOH bend of the IR spectra between liquid water and ice”, Journal of Chemical Physics 138, 054506 (2013).

S. Imoto, S. S. Xantheas, S. Saito, “Ultrafast Dynamics of Liquid Water: Frequency Fluctuations of the OH stretch and the HOH Bend”, Journal of Chemical Physics 139, 044503(2013).

E. Miliordos and S. S. Xantheas, “Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates” Joel M. Bowman Special Issue (invited),Journal of Physical Chemistry A 117, 7019 (2013).

E. Miliordos and S. S. Xantheas, “Elucidating the mechanism behind the stabilization of multicharged metal cations in water: A case study of the electronic states of microhydrated Mg2+, Ca2+ and Al3+”, Communication to the Editor, Physical Chemistry Chemical Physics (in press, 2013).

Keller , Keith

Novichkov PS, Brettin TS, Novichkova ES, Dehal PS, Arkin AP, Dubchak I, and Rodionov DA. (2012) RegPrecise web services interface: programmatic access to the transcriptional regulatory interactions in bacteria reconstructed by comparative genomics. Nucleic Acids Research, Vol 40, doi:10.1093/nar/gks562

Kent , Paul

1. French, W. R.; Iacovella, C. R.; Rungger, I.; Souza, A. M.; Sanvito, S.; Cummings, P. T., Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions. Journal of Physical Chemistry Letters, 4 (6), 887-891 (2013).

2. French, W. R.; Iacovella, C. R.; Rungger, I.; Souza, A. M.; Sanvito, S.; Cummings, P. T., Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions, Nanoscale, 5, 3654-3659 (2013).

3. 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) DOI: 10.1038/srep02102

4. Li, Q; Han, CB; Fuentes-Cabrera, M; Terrones, H ; Sumpter, BG ; Lu, WC ; Bernholc, J; Yi, JY ; Gai, Z; Baddorf, AP; Maksymovych, P ; Pan, MH. Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold. ACS NANO 6 9267 (2012) DOI: 10.1021/nn303734r

5. Caterina Arcangeli, Patrizia Circelli, Marcello Donini, Alaa A.A. Aljabali, Eugenio Benvenuto, George Lomonossoff, Carla Marusic. Structure-based design and experimental engineering of a plant virus nanoparticle for the presentation of immunogenic epitopes and as drug carrier. Journal of Biomolecular Structure and Dynamics (2013) DOI: 10.1080/07391102.2013.785920

6. J. Lee, Y. Xu, and G.W. Huber.. High-throughput screening of monometallic catalysts for aqueous- phase hydrogenation of biomass-derived oxygenates. Applied Catalysis B, 140-141 (2013) 98-107.

7. J. Yu, J. Woo, A. Borisevich, Y. Xu*, and V.V. Guliants. A combined HAADF STEM and DFT study of tantalum and niobium locations in the Mo-V-Te-Ta(Nb)-O M1 phases, Catalysis Communications, 29 (2012) 68-72.

8. Monojoy Goswami, R. Kumar, B. G. Sumpter and J. Mays. Breakdown of Inverse Morphologies in Charged Diblock Copolymers. J. Phys. Chem. B, 115, 3330 (2012)

9. V. Atalla, M. Yoon, F. Caruso, P. Rinke, M. Scheffler, Hybrid density functional theory meets quasiparticle calculations: a consistent electronic structure approach. Phys. Rev. B. (accepted, 2013).

10. Sung-Jae Woo, Eui-Sup Lee, Mina Yoon, and Yong-Hyun Kim, Finite-Temperature Dihydrogen Adsorption/Desorption Thermodynamics Driven by Soft Vibration Modes, Phys. Rev. Lett. 111, 066102 (2013).

11. K. Xiao, W. Deng, J.K.Keum, M. Yoon, I.V. Vlassiouk, K.W. Clark, A.P. Li, I.I. Kravchenko, G. Gu, E.A. Payzant, B.G. Sumpter, S.C. Smith, J. Browning, D.B. Geohegan, Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene, J. Am. Chem. Soc. 135, 3680 (2013) (selected as spotlights on recent JACS Publications).

12. P.A. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen, J.C. Idrobo, Y. Miyamoto, D.B. Geohegan, K. Xiao, Highly Responsive Ultrathin GaS Nanosheet Photodetectors on Rigid and Flexible Substrates. Nano Lett. 13, 1649 (2013).

13. E. Gull, A. J. Millis. Energetics of superconductivity in the two dimensional Hubbard model. Phys. Rev. B 86, 241106(R) (2012) [ Continued in 14.2, reached character limit in this section ]

1. Cooper, Valentino R. 2012. “Enhanced Carrier Mobilities in Two-Dimensional Electron Gases at III- III/I-V Oxide Heterostructure Interfaces.” Physical Review B 85 (23) (June 5): 235109. doi:10.1103/PhysRevB.85.235109.

2. ChoiWoo Seok, Suyoun Lee, Valentino R. Cooper, and Ho Nyung Lee. 2012. “Fractionally delta-Doped Oxide Superlattices for Higher Carrier Mobilities.” Nano Letters 12 (9) (September 12): 4590–4594. doi:10.1021/nl301844z.

3. Sivadas, N., H. Dixit, Valentino R. Cooper, and Di Xiao. 2013. “Electronic Structure and Thermodynamic Stability of the SrTiO$_3$ (111) Surface”. ArXiv e-print 1308.3212. http://arxiv.org/abs/1308.3212.

Khanna , Shiv

"Robust Magnetic Moments on Impurities in Metallic Clusters: Localized Magnetic States in Superatoms." V.M. Medel, J.U. Reveles M.F. Islam, S.N. Khanna. J. Phys. Chem. A 117, 4297-4303 (2013).

Synthesis and Structural Characterization of a Bimetallic Atom-Precise Ligand Protected Cluster, Ag4Ni2(DMSA)4. S.R. Biltek, S. Mandal, A. Sen, A.C. Reber, A.F. Pedicini, S.N. Khanna. J. Amer. Chem. Soc.135, 26-29 (2013).

On the Existence of Magnetic Superatoms. X. Zhang, Y. Wang, H. Wang, A. Lim, G. Gantefor, K.H. Bowen, J.U. Reveles, S.N. Khanna. J. Amer. Chem. Soc. 135 4856-61 (2013).

Kilin , Dmitri

1. Jiangchao Chen, Andrew Schmitz, Talgat Inerbaev, Qingguo Meng, Svetlana Kilina, Sergei Tretiak, and Dmitri S. Kilin First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission J. Phys. Chem. Lett., 2013, 4 (17), pp 2906-2913 DOI: 10.1021/jz400760h

2. Ge Yao, Mary T. Berry, P. Stanley May, and Dmitri Kilin DFT Calculation of Russell?Saunders Splitting for Lanthanide Ions Doped in Hexagonal beta-NaYF4 Nanocrystals J. Phys. Chem. C, 2013, 117 (33), pp 17177-17185 DOI: 10.1021/jp404206e

3. Iek-Heng Chu, Dmitri S. Kilin, and Hai-Ping Cheng First-Principles Studies of Photoinduced Charge Transfer in Noncovalently Functionalized Carbon Nanotubes J. Phys. Chem. C, 2013, 117 (35), pp 17909?17918 DOI: 10.1021/jp402600m

4. Talgat M. Inerbaev, James D. Hoefelmeyer, and Dmitri S. Kilin Photoinduced Charge Transfer from Titania to Surface Doping Site J. Phys. Chem. C, 2013, 117 (19), pp 9673?9692 DOI: 10.1021/jp311076w

5. Qingguo Meng, Hugo Yao, and Dmitri Kilin Anions vs. Cations of Pt13H24 Cluster Models: Ab Initio Molecular Dynamics Investigation of Electronic Properties and Photocatalytic Activity Nanotechnology for Sustainable Energy, Chapter 7, 2013, pp 173-185 ACS Symposium Series, Volume 1140 Publication Date (Web): January 1, 2013 (Chapter) DOI: 10.1021/bk-2013-1140.ch007

6. Electronic Properties of Silver Doped TiO2 Anatase (100) Surface Stephanie Jensen and Dmitri Kilin Nanotechnology for Sustainable Energy, Chapter 8, 2013, pp 187-218 ACS Symposium Series, Volume 1140 Publication Date (Web): January 1, 2013 (Chapter) DOI: 10.1021/bk-2013-1140.ch008

7. Andrei Kryjevski, Dmitri Kilin, and Svetlana Kilina Amorphous silicon nanomaterials: Quantum dots versus nanowires J. Renewable Sustainable Energy 5, 043120 (2013); http://dx.doi.org/10.1063/1.4817728 (16 pages) In print

8. Jiangchao Chen, Qingguo Meng, Mary Berry, Stanley May & Dmitri Kilin Time-Dependent Excited-State Molecular Dynamics of Photodissociation ofLanthanide Complexes for Laser-Assisted Metal-Organic Chemical Vapor Deposition Journal: Molecular Physics (Download Current Citation: RIS BibTex) Estimated Publication date - 17 Oct 2013 (Online) DOI:10.1080/00268976.2013.845310

9. Jeffery Mottishaw, Hai-Ping Cheng, Valentin Karasiev, Qi Hua Fan, Haoran Sun & Dmitri Kilin Elucidating the role of non-radiative processes in charge transfer of model core-shell Si:SiO2 nanoparticles Journal: Molecular Physics (Download Current Citation: RIS BibTex) Estimated Publication date - 23 Sep 2013 (Online) DOI:10.1080/00268976.2013.836606

10. Andrei Kryjevski & Dmitri Kilin Multiple Exciton Generation in Silicon Quantum Dot Arrays: Density Functional Perturbation Theory Computation Journal: Molecular Physics (Download Current Citation: RIS BibTex) Estimated Publication date - 04 Oct 2013 (Online) DOI:10.1080/00268976.2013.836607

11. Yuchi Zhang, Chao Qiu & Dmitri Kilin Electrons Dynamics in Charged Wet TiO2 Anatase (001) Surface Functionalized by Ruthenium Ions Journal: Molecular Physics (Download Current Citation: RIS BibTex) Estimated Publication date - 24 Sep 2013 (Online) DOI:10.1080/00268976.2013.836609

12. Yulun Han, Sergej Tretiak & Dmitri Kilin Dynamics of Charge Transfer at Au/Si Metal-semiconductor Nano-interface Journal: Molecular Physics, 2013 DOI: 10.1080/00268976.2013.842007

Kilina , Svetlana

1. Alex E Midgley, Christopher Olson, Christopher L Heth, Anthony N Caruso, Michael B Kruger, Gregory J Halder, John A Schlueter, Konstantin Pokhodnya, Journal of Chemical Physics 2013; 138(9):099901

2. C. Olson, C. Heth, F. Alema, S. Lapidus, P. Stephens, K. Pokhodnya, JOURNAL OF PHYSICS-CONDENSED MATTER 2013; 25, 256004

Kim , Charlson

Dylan P. Brennan, Charlson C. Kim, and Robert J. La Hay. “Energetic Particle effects on n=1 resistive MHD instabilities in a DIII-D hybrid discharge” Nuclear Fusion, 52, 2012

Kim , Jihan

1. Xueqian Kong1,2,*, Hexiang Deng3,4,*,†, Fangyong Yan1,4,*, Jihan Kim4,‡, Joseph A. Swisher1,4, Berend Smit1,3,4, Omar M. Yaghi3,4,5,§, Jeffrey A. Reimer1,2,§, Mapping of Functional Groups in Metal-Organic Frameworks, Science

2. Jihan Kim *†, Mahmoud Abouelnasr ‡, Li-Chiang Lin ‡, and Berend Smit †‡§ Large-Scale Screening of Zeolite Structures for CO2 Membrane Separations, JACS

3. Cory M Simon , Jihan Kim , Li-Chiang Lin , Richard Luis Martin , Maciej Haranczyk and Berend Smit, Optimizing nanoporous materials for gas storage, Phys. Chem. Chem. Phys.

4. Jihan Kim, Amitesh Maiti, Li-Chiang Lin, Joshuah K. Stolaroff, Berend Smit and Roger D. Aines, New materials for methane capture from dilute and medium-concentration sources, Nature Communications.

Klein , Michael

Arindam Bankura, Vincenzo Carnevale, and Michael L. Klein, “Hydration structure of salt solutions from ab initio molecular dynamics ",J. Chem. Phys. 138, 014501 (2013).

Klein , Richard

"Feedback Effects on Low-mass Star Formation", Hansen, C. E., Klein, R. I., McKee, C. F., & Fisher, R. T. 2012, ApJ, 747, 22

"The Coupled Effects of Protostellar Outflows, Radiation Feedback, and Magnetic Fields on the Formation of Massive Stars" Klein, R. I. 2013, Astronomical Society of the Pacific (ASP) Conference Series, vol. 474, pps. 90-97 "

Structure and Dynamics of Magnetized Infrared Dark Molecular Clouds," Li, Klein, and McKee 2013, submitted.

Ko , Kwok

S. U. De Silva and J. R. Delayen, Cryogenic Test of a Proof-of-principle superconducting Rf-dipole Deflecting and Crabbing Cavity, Phys. Rev. ST Accel. Beams 16, 082001 (2013).

S. U. De Silva and J. R. Delayen, Design Evolution and Properties of Superconducting Parallel-bar rf-dipole Deflecting and Crabbing Cavities, Phys. Rev. ST Accel. Beams 16, 012004 (2013).

C. S. Hopper and J. R. Delayen, Superconducting spoke cavities for high-velocity applications, Phys. Rev. ST Accel. Beams (in press).

M. Virgo, T. L. Smith, G. Waldchmidt, and J. R. Noonan, Simulation investigations of a 40 tube superconducting cage cavity with low losses, submitted to Phys. Rev. ST - Accel and Beams.

Y.M. Li, K.X Liu, R.L Geng, Comparative Simulation Studies of Multipacting in HOM Couplers of ILC and CEBAF Upgrade Superconducting RF Cavities, Submitted PRST-AB.

Faya Wang, Gennady Stupakov, Liling Xiao, Christopher Nantista and Chris Adolphsen, Large Magnetic Field Enhancement with Tip-by-Tip Structure, submitted to Phys. Rev. Lett.

Kolomensky , Yury

CUORE Collaboration The low energy spectrum of TeO2 bolometers: results and dark matter perspectives for the CUORE-0 and CUORE experiments Journal of Cosmology and Astroparticle Physics 01 (2013) 038

CUORE Collaboration Search for 14.4 keV solar axions from M1 transition of 57Fe with CUORE crystals Journal of Cosmology and Astroparticle Physics 05 (2013) 007

CUORE Collaboration Validation of techniques to mitigate copper surface contamination in CUORE Astroparticle Physics 45 (2013) 13-22

Rao , V. Kotamarthi

Feng, Y., V. Ramanathan, and V. R. Kotamarthi, Brown Carbon: a Significant Atmospheric Absorber of Solar Radiation? Atmos. Chem. Phys. Discuss., 13, 2795-2833, doi:10.5194/acpd-13-2795-2013, 2013

Drewniak, B., J. Song, J. Prell, V. R. Kotamarthi and R. Jacob: Modeling agriculture in the community land model. Geosci. Model Dev., 6, 1Ð21, 2013, doi:10.5194/gmd-6-1-2013

Rao , V. Kotamarthi

Wang, J., and V. Kotamarthi, 2013: Assessment of Dynamical Downscaling in Near-Surface Fields with Different Spectral Nudging Approaches Using the Nested Regional Climate Model (NRCM). J. Appl. Meteor. Climatol. doi:10.1175/JAMC-D-12-0302.1

Wang, J., and V. Kotamarthi, 2013: Nested regional climate model (NRCM) downscaling in near-surface fields over the 2 contiguous United States in the recent decade. J. Climate (under review)

Wang, J., and V. Kotamarthi, 2013: Nested regional climate model (NRCM) downscaling in near-surface fields over Contiguous United States in recent decade : Extreme monthly precipitation. J Hydrometeorology (under review).

Science Advisory Board Meeting, DoD, SERDP, Washington, DC. Ô An approach for downscaling global climate models for DoD Defense InstallationsÕ, June 2013

Kral , Petr

1. N. Patra, D. A. Esan, and P. Kral, Dynamics of Ion Binding to Graphene Nanostructures, J. Phys. Chem. C, 117, 10750 (2013).

2. L. Vukovic;, C. F. Burmeister, P. Kral, and G. Groenhof, Control Mechanisms of Photoisomerization in Protonated Schiff Bases, J. Phys. Chem. Lett. 4, 1005 (2013).

3. P. Kral and B. Wang, Material Drag Phenomena in Nanotubes, Chem. Rev. 113, 3372 (2013).

4. R. M. Pearson, N. Patra, H.-J. Hsu, S. Uddin, P. Kral, and S. Hong, Positively Charged Dendron Micelles Display Negligible Cellular Interactions, ACS Macro Letters 2, 77 (2013).

5. A. Baskin, W.-Y. Lo, and P. Kral, Clusters and Lattices of Particles Stabilized by Dipolar Coupling, ACS Nano 6, 6083 (2012).

6. H. Chan, A. Demortiere, L. Vukovic, P. Kral, and C. Petit, Colloidal Nanocube Supercrystals Stabilized by Multipolar Coulombic Coupling, ACS Nano 6, 4203 (2012).

7. J. Russell, P. Zapol, P. Kral, and L. A. Curtiss, Methane bond activation by Pt and Pd sub-nanometer clusters supported on graphene and carbon nanotubes, Chem. Phys. Lett. 536, 9 (2012).

8. J. Russell, B. Wang and P. Kral, Nanodroplet Transport on Vibrated Nanotubes, J. Phys. Chem. Lett 3, 353 (2012).

Kritz , Arnold

A.Y Pankin, S.E. Kruger, R.J. Groebner, A. Hakim, A.H. Kritz, and T. Rafiq, Validation of anomalous transport models for tokamak plasmas, in press, Physics of Plasmas (2013)

H. Kohno, J. R. Myra, and D. A. D'Ippolito, Radio-frequency sheath-plasma interactions with magnetic field tangency points along the sheath surface, Phys. Plasmas 20, 082514 (2013)

L Luo, T Rafiq, and A.H. Kritz, Improved Multi-Model anomalous transport module for tokamak plasmas, Computer Physics Communications 184, 2267 (2013)

Kronik , Leeor

S. Refaely-Abramson, S. Sharifzadeh, N, Govind, J. Autschbach, J. B. Neaton, R. Baer, L. Kronik, “Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional”, Phys. Rev. Lett. 109, 226405 (2012).

S. Sharfizadeh, P. Darancet, L. Kronik, and J. B. Neaton, “Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene”, J. Phys. Chem. Lett. 4, 2197 (2013).

S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer, J. B. Neaton, L. Kronik, “Gap renormalization of molecular crystals from density functional theory”, Phys. Rev. B (Rapid Comm.) 88, 081204 (2013).

Kumar , Sanat

1. N Jouault, JF Moll, D Meng, K Windsor, S Ramcharan, C Kearney, SK Kumar ACS Macro Letters 2, 371-374

2. Fluctuation-Driven Anisotropic Assembly in Nanoscale Systems B Bozorgui, D Meng, SK Kumar, C Chakravarty, A Cacciuto Nano Lett., 2013, 13 (6), pp 2732¨C2737

Kyrpides , Nikos

Markowitz VM, Chen IMA, Palaniappan K, Chu K, Szeto E, et al. (2012) IMG: the integrated microbial genomes database and comparative analysis system, Nucleic Acids Res., 40: D115-D122.

Markowitz VM, Chen IMA, Chu K, Szeto E, Palaniappan K, et al. (2012) IMG/M: the integrated metagenome data management and comparative analysis system, Nucleic Acid Res., 40: D123-129.

Markowitz VM, Chen IMA, Chu K, Szeto E, Palaniappan K, et al. (2012) IMG/M-HMP: A metagenome comparative analysis system for the Human Microbiome Project, PLoS ONE 7(7): e40151.

The Human Microbiome Project Consortium, (2012) Structure, function and diversity of the healthy human microbiome, Nature 486: 207-214. The Human Microbiome Project Consortium, (2012) A framework for human microbiome research, Nature 486: 215-221.

Lacis , Andrew

1. Ma, Q., R. H. Tipping, N. N. Lavrentieva, and A. S. Dudaryonok, Verification of the H2O linelists with theoretically developed tools, J. Quant. Spectrosc. Radiat. Transfer, http://dx.doi.org/10.1016/j.jqsrt.2013.07.017 (2013).

2. Ma, Q., 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. “Graphene flakes with defective edge terminations: Universal and topological aspects, and one-dimensional quantum behavior” I. Romanovsky, C. Yannouleas, U. Landman, Phys. Rev. B 86, 165440 (2012).

2. “Size-selected monodisperse nano-clusters on supported graphene: Isomerism and mobility”, B. Wang, B. Yoon, M. König, Y. Fukamori, F. Esch, U. Heiz, U. Landman, Nano Letters 12 (11), 5907 (2012).

3. “Topological effects and particle-physics analogies beyond the massless Dirac-Weyl fermion in graphene nanorings”, I. Romanovsky, C. Yannouleas, U. Landman, Phys. Rev. B 87, 165431 (2013).

4. “Oxidative thymine mutation in DNA: Water-wire-mediated proton-coupled electron transfer”,R. N. Barnett, J. Joseph, U. Landman, G. B. Schuster, J. Am. Chem. Soc. 135, 3904 (2013).

5. “The Superstable 25-kDa Monolayer Protected Silver Nanoparticle: Measurements & Interpretation as an Icosahedral Ag152(SCH2CH2Ph)60 Cluster”, Indranath Chakraborty, Anuradha Govindarajan, Jayanthi Erusappan, Atanu Ghosh, T. Pradeep, Bokwon Yoon, Robert L. Whetten, and Uzi Landman, Nano Letters 12 (11), 5861–5866 (2012).

6. “Au67(SR)35 Nanomolecules: Synthesis, Isolation, Characterization and First-Principles Theorerical Analysis”, P. Nimmala, R.L. Whetten, A. Dass, B. Yoon, U. Landman, J. Phys. Chem. A 117, 504 (2013).

7. “ STEM Electron Diffraction and High-Resolution Images Used in the Determination of the Crystal Structure of the Au144(SR)60 Cluster”, D. Bahena, N. Bhattarai, U. Santiago, A. Tlahuice, A. Ponce, S. B. H. Bach, B. Yoon, R. L. Whetten, U. Landman, M. J-Yacaman, J. Phys. Chem. Lett. 4, 975 (2013).

8. “Bare clusters derived from protein templates: Au25+, Au38+ and Au102+”, A. Baksi, T. Pradeep, B. Yoon, C.Yannouleas , U. Landman, ChemPhysChem 14, 1272 (2013).

Langston , Michael

N. Bruce, M. F. Miles, C. A. Phillips, M. A. Langston, P. Vorster, R. W. Williams, A. R. Wolen and T. York. "Genetic Dissection of Acute Ethanol Responsive Gene Networks in Prefrontal Cortex: Functional and Mechanistic Implications," PLoS ONE 7 (2012), e33575.

B. A. Andersson, F. Barrens, M. Benson, S. Bruhn, S. Chavali, B. S. Egan, E. Hovig, R. Mobini, M. A. Langston, G. L. Rogers, G. K. Sandve and H. Wang. "Increased Expression of IRF4 and ETS1 in CD4+ Cells from Patients with Intermittent Allergic Rhinitis," Allergy 67 (2012), 33-40.

E. J. Baker, J. J. Jay, J. A. Bubier, M. A. Langston and E. J. Chesler. "GeneWeaver: a Web-based System for Integrative Functional Genomics," Nucleic Acids Research 40 (2012), D1067-D1076.

M. Benson and M. A. Langston. "Inferring Networks for Disease," in Systems Biology (R. A. Meyers, editor), Wiley-VCH, 2012, 565-592.

M. A. Langston. "Fixed-Parameter Tractability, A Prehistory," in The Multivariate Complexity Revolution and Beyond: Papers in Honour of Michael R. Fellows (H. L. Bodlaender, R. Downey, F. V. Fomin and D. Marx editors), Springer, 2012, 3-16.

J. D. Eblen, M. A. Langston, C. A. Phillips and G. L. Rogers. "The Use of Fast Approximate Graph Coloring to Enhance Exact Parallel Algorithm Performance," Proceedings, Australasian Symposium on Parallel and Distributed Computing, Melbourne, Australia, February, 2012.

F. N. Abu-Khzam and M. A. Langston. "Almost Exact Graph 3-Coloring in O(1.277^n) Time," Proceedings, Cologne-Twente Workshop on Graphs and Combinatorial Optimization, Munich, Germany, June, 2012.

E. J. Baker, E. J. Chesler, J. J. Jay, M. A. Langston and C. A. Phillips. "On Bipartite Graph Decomposition in the Presence of Noise, with Applications to Biological Data Clustering," Proceedings, Cologne-Twente Workshop on Graphs and Combinatorial Optimization, Munich, Germany, June, 2012.

R. D. Hagan, C. A. Phillips, K. Wang, G. L. Rogers, Jr., C. Lowcay, and M. A. Langston. On The Relative Significance of Kernelization versus Branching for Parallel FPT Implementations. Proceedings, International Conference on Parallel and Distributed Computing and Networks, Innsbruck, Austria, February, 2013.

K. Wang, C. A. Phillips, G. L Rogers, Jr., F. Barrenas3, M. Benson3 and M. A. Langston. �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, accepted for publication.

Lany , Stephan

[1] Band-structure calculations for the 3d transition metal oxides in GW, S. Lany, Physical Review B 87, 085112 (2013).

[2] Li-doped Cr2MnO4: A new p-type transparent conducting oxide by computational materials design H. Peng, A. Zakutayev, S. Lany, T.R. Paudel, M. d’Avezac, P.F. Ndione, J.D. Perkins, D.S. Ginley, A.R. Nagaraja, N.H. Perry, T.O. Mason, A. Zunger, Adv. Funct. Mater. (2013). DOI: 10.1002/adfm.201300807

[3] Polymorphic energy ordering of MgO, ZnO, GaN, and MnO within the random phase approximation H. Peng, S. Lany, Phys. Rev. B 87, 174113 (2013).

Law , Chung

1. Hongyan Sun, Peng Zhang, Chung K. Law, "Ab Initio Kinetics for Thermal Decomposition of CH3N.NH2, cis-CH3NHN.H, trans-CH3NHN.H, and C.H2NNH2 Radicals", Journal of Physical Chemistry A, 2012, 116 (33), 8419-8430

2. Hongyan Sun, Peng Zhang, Chung K. Law, "Gas-Phase Kinetics Study of Reaction of OH Radical with CH3NHNH2 By Second-Order Multireference Perturbation Theory", Journal of Physical Chemistry A,2012, 116 (21), 5045-5056

Lee , Frank

1) Chiral polarization scale of QCD vacuum and spontaneous chiral symmetry breaking By Andrei Alexandru, Ivan Horvath. 10.1088/1742-6596/432/1/012034. J.Phys.Conf.Ser. 432 (2013) 012034.

2) Proceedings of Extreme QCD 2012 (XQCD12) : Washington, USA, August 21-23, 2012 By Andrei Alexandru, Alexei Bazavov, Keh-Fei Liu. J.Phys.Conf.Ser. 432 (2013).

3) Strangeness and charmness content of nucleon from overlap fermions on 2+1-flavor domain-wall fermion configurations By M. Gong, A. Alexandru, Y. Chen, T. Doi, S.J. Dong, T. Draper, W. Freeman, M. Glatzmaier et al.. arXiv:1304.1194 [hep-ph]. 10.1103/PhysRevD.88.014503. Phys. Rev. D 88, 014503 (2013).

4) Dynamical Local Chirality and Chiral Symmetry Breaking By Andrei Alexandru, Ivan Horvath. arXiv:1302.0905 [hep-lat]. PoS ConfinementX (2012) 079.

5) Sea Contributions to Hadron Electric Polarizabilities through Reweighting By Walter Freeman, Andrei Alexandru, Frank Lee, Michael Lujan. arXiv:1211.5570 [hep-lat]. PoS LATTICE2012 (2012) 015.

6) Chiral polarization scale of QCD vacuum and spontaneous chiral symmetry breaking By Andrei Alexandru, Ivan Horvath. arXiv:1211.3728 [hep-lat].

7) Chiral Polarization Scale at Finite Temperature By Andrei Alexandru, Ivan Horvath. arXiv:1211.2601 [hep-lat]. PoS LATTICE2012 (2012) 210.

8) Resonance parameters of the rho-meson from asymmetrical lattices By Craig Pelissier, Andrei Alexandru. arXiv:1211.0092 [hep-lat]. 10.1103/PhysRevD.87.014503. Phys.Rev. D87 (2013) 014503.

9) Spontaneous Chiral Symmetry Breaking as Condensation of Dynamical Chirality By Andrei Alexandru, Ivan Horvath. arXiv:1210.7849 [hep-lat]. 10.1016/j.physletb.2013.03.041. Phys.Lett. B722 (2013) 160-166.

S. , T. Harry

H. Kamano, S.X. Nakamura, T. -S. H. Lee, T. Sato e-Print: arXiv:1305.4351 [nucl-th] , accepted by Phys. Rev. C, September, 2013 Nucleon resonances within a dynamical coupled-channels model of pi N and gamma N reactions

S.X. Nakamura, H. Kamano, T.S.H. Lee , T. Sato Phys.Rev. D86 (2012) 114012 Extraction of Meson Resonances from Three-pions Photo-production Reactions

H. Kamano, S.X. Nakamura, T.-S.H. Lee, T. Sato Phys.Rev. D86 (2012) 097503 Neutrino-induced forward meson-production reactions in nucleon resonance region

H. Kamano and T.-S.H. Lee Phys.Rev. D86 (2012) 094037 Fermi motion and pion-exchange effects on Drell-Yan processes Jia-Jun Wu and T.-S.H. Lee Phys.Rev. C86 (2012) 065203 Photo-production of Bound States with Hidden Charms

Lee , Wei-li

W. X. Wang, et. al., "Turbulence Generated Non-inductive Current and Flow Shear Driven Turbulent Transport in Tokamaks", Proc. of the 24th IAEA Fusion Energy Conference, San Diego, USA (IAEA, Vienna, 2012) (IAEA Report No. IAEA-FEC/TH/P7-14, 2012).

T.S. Hahm, Lu Wang, W. X. Wang, E.S. Yoon and F.X. Duthoit, "Isotopic dependence of residual zonal flows", Nucl. Fusion 53, 072002 (2013).

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, "An Overview of Intrinsic Torque and Momentum Transport Bifurcations in Toroidal Plasmas", to appear in Nucl. Fusion 53.

E.A. Startsev and W.W. Lee, "Finite-beta Simulation of Microinstabilities", to appear in Phys. Plasmas.

Leng , Yongsheng

1. Qi Rao, Yuan Xiang, and Yongsheng Leng, Molecular Simulations on the Structure and Dynamics of Water-methane Fluids between Na-Montmorillonite Clay Surfaces at Elevated Temperature and Pressure, The Journal of Physical Chemistry C, 117, 14061(2013)

2. Yongsheng Leng, Yuan Xiang, Yajie Lei and Qi Rao, A comparative study by the grand canonical Monte Carlo and liquid-vapor molecular dynamics simulations on the squeezing behavior of nanometers confined liquid films, The Journal of Chemical Physics, 139, 074704(2013)

3. Yuan Xiang, Yaolin Liu, Baoxia Mi and Yongsheng Leng, Hydrated Polyamide Membrane and Its Interaction with Alginate: A Molecular Dynamics Study, Langmuir, (In press) (2013)

Lester , William

Thermal Decomposition of Graphene Armchair Oxyradicals” Edwards D. E.; You, X.; Zubarev, D. Yu.; Lester, W. A. Jr.; Frenklach, M. Proc. Combust. Inst. 2013, 34, 1759.

Leung , Kevin

K. Leung, "Two-electron reduction of ethylene carbonate: a quantum chemistry re-examination of mechanisms." Chemical Physics Letter 568:1 (2013). (Cover)

Ruby , Lai-Yung Leung

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., doi:10.1175/MWR-D-12-00338.1.

Hagos, S., L.R. Leung, W.I. Gustafson Jr., and B. Singh. 2013. “Eddy Fluxes and Sensitivity of the Water Cycle to Spatial Resolution in Idealized Regional Model Simulations.” Clim. Dyn., accepted. 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., doi: 10.1175/JAS-D-12-0260.1.

Leung, L.R., T. Ringler, B. Collins, M. Taylor, and M. Ashfaq. 2013. “A Hierarchical Framework for Evaluation of Regional Climate Simulations.” Eos Transaction, accepted. Li, F., W.D. Collins, M.F. Wehner, and L.R. Leung. 2013. “Hurricanes in an Aquaplanet World: Implications of the Impacts of External Forcing and Model Horizontal Resolution.” J. Adv. Mod. Earth Systems, 5, 1–12, doi:10.1002/jame.20020.

Mearns, L.O., L.R. Leung, R. Arritt, S. Biner, M. Bukovsky, D. Caya, J. Correia, W. Gutowski, R. Jones, Y. Qian, L. Sloan, M. Snyder, and G. Takle. 2013. “Response to R. Pielki, Sr. Commentary on Mearns et al. 2012.” Bull. Amer. Meteorol. Soc., doi: 10.1175/BAMS-D-13-00013.1.

Mearns, L.O., S. Sain, L.R. Leung, M.S. Bukovsky, S. McGinnis, S. Biner, D. Caya, R.W. Arritt, W. Gutowski, E. Takle, M. Synder, R.G. Jones, A.M.B. Nunes, S. Tucker, D. Herzmann, L. McDaniel, and L. Sloan. 2013. “Climate Change Projections of the North American Regional Climate Change Assessment Program (NARCCAP).” Clim. Change Lett., 10.1007/s10584-013-0831-3.

OBrien, 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., in press.

Pietarila Graham, J., & Ringler, T. (2012). A framework for the evaluation of turbulence closures used in mesoscale ocean large-eddy simulations. Ocean Modeling, (accepted).

Ruby , Lai-Yung Leung

Leung, L.R., T. Ringler, W.D. Collins, M. Taylor, and M. Ashfaq. 2013. �A Hierarchical Framework to Help Evaluate Regional Climate Simulations.� Eos Transactions, 297-298, doi: 10.1002/2013EO340001.

Hagos, S., L.R. Leung, W.I. Gustafson Jr., and B. Singh. 2013. �Eddy Fluxes and Sensitivity of the Water Cycle to Spatial Resolution in Idealized Regional Model Simulations.� Clim. Dyn., DOI 10.1007/s00382-013-1857-y

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

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.

Li, F., W.D. Collins, M.F. Wehner, and L.R. Leung. 2013. �Hurricanes in an Aquaplanet World: Implications of the Impacts of External Forcing and Model Horizontal Resolution.� J. Adv. Mod. Earth Systems, 5, 1�12, doi:10.1002/jame.20020.

Mearns, L.O., S. Sain, L.R. Leung, M.S. Bukovsky, S. McGinnis, S. Biner, D. Caya, R.W. Arritt, W. Gutowski, E. Takle, M. Synder, R.G. Jones, A.M.B. Nunes, S. Tucker, D. Herzmann, L. McDaniel, and L. Sloan. 2013. �Climate Change Projections of the North American Regional Climate Change Assessment Program (NARCCAP).� Clim. Change Lett., doi: 10.1007/s10584-013-0831-3.

Lewis , Nathan

(1) Bajdich, M.; García-Mota, M.; Vojvodic, A.; Nørskov, J. K.; Bell, A. T. Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. J. Am. Chem. Soc. 2013, 135, 13521–13530.

(2) Friebel, D.; Bajdich, M.; Yeo, B. S.; Louie, M.; Miller, D. J.; Casalongue, H. S.; Mbuga, F.; Weng, T.-C.; Nordlund, D.; Sokaras, D.; Mori, R. A.; Bell, A. T.; Nilsson, A. On the chemical state of Co oxide electrocatalysts during alkaline water splitting. Phys. Chem. Chem. Phys. 2013.

(3) García-Mota, M.; Bajdich, M.; Viswanathan, V.; Vojvodic, A.; Bell, A. T.; Nørskov, J. K. Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides. J. Phys. Chem. C 2012, 116, 21077–21082.

(4) M. Yu, P. Doak, I. Tamblyn, and J. B. Neaton, "Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces", J. Phys. Chem. Lett., 2013, 4 (10), pp 1701–1706.

(5) S. Hu, C.Y. Chi, K.T. Fountaine, M.Yao, H.A. Atwater. P.D. Dapkus, N.S. Lewis, C. Zhou, "Optical,electrical and solar energy-conversion properties of gallium arsenide nanowire-array photoanodes", Energy Environ. Sci, 6, 1879 (2013).

(6) S. Chen, L.W. Wang, A. Walsh, X.G. Gong, S.-H. Wei, "Abundance of Cu_Zn+Sn_Zn and 2Cu_Zn+Sn_Zn defect clusters in kesterite solar cells", Appl. Phys. Lett. 101, 223901 (2012).

(7) F.-J. Fan, L. Wu, M. Gong, G. Liu, Y.-X. Wang, S.-H. Yu. S. Chen. L.W. Wang, X.-G. Gong, "Composition and band-gap tunable synthesis of wurtzite-derived Cu2ZnSn(S1-xSex)4 nanocrystals: theoretical and experimental insigts", ACS Nano, 7, 1454 (2013).

(8) 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. (in press)

Li , Rui

Overview of microbunching instability theories and simulations Rui Li (JLAB) Microbunching Instability Workshop, May 2013, South Korea http://pal.postech.ac.kr/ubi2013/program.jsp

Li , Yan

Peichuan Shen, Shen Zhao, Dong Su, Yan Li and Alexander Orlov, "Outstanding activity of sub-nm Au clusters for photocatalytic hydrogen production", Appl. Cata., B, 126, 153 (2012).

Yuan Ping, Yan Li, Francois Gygi and Giulia Galli, "Tungsten Oxide Clathrates for Water Oxidation: a First Principles Study", Chem. Mater. 24, 4252 (2012).

Yan Li, Leslie O'Leary, Nathan Lewis and Giulia Galli, "A Combined Ab-initio and Experimental Study of Band-Edge Control of Si through Surface Functionalization", J. Phys. Chem. C 117, 5188 (2013).

Liang , Xin-Zhong

1. Liang, X.-Z. and Coauthors, 2012: Regional Climate¨CWeather Research and Forecasting Model. Bull. Am. Meteorol. Soc., 93, 1363¨C1387, doi:10.1175/BAMS-D-11-00180.1.

2. Liang, X.-Z. and Zhang, F.: Cloud-Aerosol-Radiation (CAR) ensemble modeling system, Atmos. Chem. Phys. Discuss., 13, 10193-10261, doi:10.5194/acpd-13-10193-2013, 2013.

3. Zhang, F., X.-Z. Liang, J. Li, and Q. Zeng (2013), Dominant roles of subgrid-scale cloud structures in model diversity of cloud radiative effects, J. Geophys. Res. Atmos., 118, 7733¨C7749, doi:10.1002/jgrd.50604.

4. Zhang, F., X.-Z. Liang, Q. C. Zeng, Y. Gu, and S. J. Su, 2013: Cloud-Aerosol-Radiation (CAR) ensemble monitoring system: Overall accuracy and efficiency. Adv. Atmos. Sci., 30(4), 955¨C973, doi: 10.1007/s00376-012-2171-z.

Ligeti , Zoltan

1) Combining Higher-Order Resummation with Multiple NLO Calculations and Parton Showers in GENEVA S. Alioli, C.W. Bauer, C.J. Berggren, A. Hornig, F.J. Tackmann, C.K. Vermilion, J.R. Walsh, S. Zuberi (LBL, Berkeley), Nov 2012, http://arxiv.org/abs/arXiv:1211.7049

Lin , Guang

Georgios Karagiannis, Guang Lin, Selection of Polynomial Chaos Bases via Bayesian Model Uncertainty Methods with Applications to Sparse Approximation of PDEs with Stochastic Inputs, Journal of Computational Physics, accepted.

Lin , Zhihong

1. 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., in press, 2013.

2. Nonlinear generation of zonal fields by the beta-induced Alfven eigenmode in tokamak, H. S. Zhang and Z. Lin, Plasma Sci. Technol. 15, in press, 2013.

3. Does the orbit-averaged theory require a scale separation between periodic orbit size and perturbation correlation length? W. L. Zhang, Z. Lin, and L. Chen, Phys. Plasmas 20, in press, 2013.

4. 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).

5. 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).

6. 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).

7. 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).

8. 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).

9. 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).

10. 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.

11. Enhanced localized energetic-ion losses resulting from single-pass interactions with Alfven eigenmodes, X. Chen, M. E. Austin, R. K. Fisher, W. W. Heidbrink, G. J. Kramer, R. Nazikian, D. C. Pace, C. C. Petty, and M. A. Van Zeeland, Phys. Rev. Lett. 110 (2013) 065004.

12. Anderson, J.K.; Almagri, A.F.; Den Hartog, D.J.; Eilerman, S.; Forest, C.B.; Koliner, J.J.; Mirnov, V.V.; Morton, L.A.; Nornberg, M.D.; Parke, E.; Reusch, J.A.; Sarff, J.S.; Waksman, J.; Belykh, V.; Davydenko, V.I.; Ivanov, A.A.; Polosatkin, S.V.; Tsidulko, Y.A.; Lin, L.; Liu, D.; Fiksel, G.; Sakakita, H.; Spong, D.A.; Titus, J., "Fast ion confinement and stability in a neutral beam injected reversed field pinch," Physics of Plasmas, 20, 056102 (2013).

13. D. A. Spong, "Simulation of Alfveìn frequency cascade modes in reversed shear-discharges using a Landau- closure model," Nuclear Fusion 53, 053008 (2013).

14. 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 (2013).

15. Spontaneous excitation of geodesic acoustic mode by toroidal Alfvén eigenmodes, Zhiyong Qiu, Liu Chen and Fulvio Zonca, EPL 101, 35001 (2013).

16. On nonlinear physics of shear Alfven waves, L. Chen and F. Zonca, Phys. Plasmas 20, 055402 (2013).

17. Verification of Electromagnetic Fluid-Kinetic Hybrid Electron Model in Global Gyrokinetic Particle Simulation, I. Holod and Z. Lin, Phys. Plasmas 20, 032309 (2013).

Liu , Bin

1. Liu, B. and Greeley, J.P., “A DFT-based Analysis of Trends in Glycerol Decomposition on Close-Packed Transition Metal Surfaces” Physical Chemistry Chemical Physics 2013, 15, 6475-6485

2. Lei, Y., Lu, J., Zhao, H., Liu, B., Low, K.-B., Wu, T., Libera, J.A., Greeley, J.P., Chupas, P.J., Miller, J.T. and Elam, J.W., “Resolving Deligation of Palladium (II) beta-Diketonate and Nucleation of Palladium Nanoparticles Synthesized by Atomic Layer Deposition”. Journal of Physical Chemistry C 2013 117, 11141-11148.

Liu , Da-Jiang

1. "Structure, formation, and equilibration of ensemble of Ag-S complexes on an Ag surface," R. M. Russel et al. , J. Chem. Phys. vol. 138 071101 (2013). (Journal cover)

2. "Anisotropic coarsening: one-dimensional decay of Ag islands on Ag(110)," Phys. Rev. B, vol 87, 155420 (2013)

3. "Atomistic modeling of the directed-assembly of bimetallic Pt-Ru nanoclusters on Ru(0001)-supported monolayer graphene,' J. Chem. Phys. vol 138, 134703 (2013).

Liu , Feng

1. H. Ding, A. V. Virkar, M. Liu and Feng Liu, "Suppression of Sr surface segregation in La1-xSrxCo1-yFeyO3-delta: a first principles study", Phys. Chem. Chem. Phys., 15, 489 (2013).

1. H. Ding, A. V. Virkar, M. Liu and Feng Liu, "Suppression of Sr surface segregation in La1-xSrxCo1-yFeyO3-delta: a first principles study", Phys. Chem. Chem. Phys., 15, 489 (2013).

2. H. Hu, M. Liu, Z. F. Wang, J. Zhu, D. Wu, H. Ding, Z. Liu, and Feng Liu, "Quantum Electronic Stress: Density-Functional-Theory Formulation and Physical Manifestation", Phys. Rev. Lett. 109, 055501 (2012).

3. H. Ding, A. V. Virkar, Feng Liu, "Defect configuration and phase stability of cubic versus tetragonal yttria-stabilized zirconia",Solid State Ionics 215, 16 (2012).

1. Z. F. Wang, S. Jin and Feng Liu, "Spatially separated spin carriers in spin- semiconducting graphene nanoribbons", Phys. Rev. Lett. 111, 096803 (2013).

2. Z. F. Wang, Ninghai Su, and Feng Liu, ?Prediction of a Two-Dimensional Organic Topological Insulator?, Nano Lett., 13, 2842 (2013).

3. Z. F. Wang, Zheng Liu and Feng Liu,?Organic topological insulators in organometallic lattices?, Nature Commun. 4, 1471 (2013).

4. Z. Liu, Z. F. Wang, J.-W. Mei, Y. Wu and Feng Liu,?Flat Chern Band in a Two- Dimensional Organometallic Framework?, Phys. Rev. Lett. 110, 106804 (2013).

5. Z. F. Wang, Z. Liu and Feng Liu,?Quantum anomalous Hall effect in 2D organic topological insulator?, Phys. Rev. Lett. 110, 196801 (2013).

6. Z.F. Wang, M.-Y. Yao, W. Ming, L. Miao, F. Zhu, C. Liu, C. L. Gao. D. Qian, J.F. Jia, and Feng Liu, ?Creation of Helical Dirac Fermions by Interfacing Two Gapped Systems of Ordinary Fermions?, Nature Commun., 4, 1384 (2013).

7. C. Si, W. Duan, Z. Liu, and Feng Liu, ?Electronic strengthening of graphene by charge doping?, Phys. Rev. Lett., 109, 226802 (2012).

8. Miao Liu, Yong Han, Lin Tang, Jin-Feng Jia, Qi-Kun Xue, Feng Liu, "Interplay between Quantum Size Effect and Strain Effect on Growth of Nanoscale Metal Thin Film", Phys. Rev. B 86, 125427 (2012).

Liu , Jian

Jian Liu, William H. Miller, Georgios S. Fanourgakis, Sotiris S. Xantheas, Imoto Sho, and Shinji Saito "Insights in quantum dynamical effects in the Infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field" Journal of Chemical Physics,138, 244503 (2011)

Jian Liu, Lihong Liu, and Todd J. Martinez, "The role of conical intersection topography on temperature effects: A study wiht ab initio multiple spawning" (to be submitted)

Lihong Liu, Jian Liu, and Todd J. Martinez, "Dynamic correlation effects in on the photoreaction: A study with ab initio multiple spawning on trans-pronated Schiff base 3" (to be submitted)

Jian Liu, William Glover, and Todd J. Martinez, " Temperatures effects on the time-resolved photoelectron spectra and fluorescence spectra of cis-stilbene" (to be submitted)

Liu , Keh-Fei

M. Gong, A. Alexandru, Y. Chen, T. Doi, S.J. Dong, T. Draper, W. Freeman, M. Glatzmaier et al.. Strangeness and charmness content of nucleon from overlap fermions on 2+1-flavor domain-wall fermion configurations Phys. Rev. D 88, 014503 (2013).

Yi-Bo Yang, Yin Chen, Gang Li, Keh-Fei Liu. Is $1^-+$ Meson a Hybrid? Phys.Rev. D86 (2012) 094511.

M. Lujan, A. Alexandru, Y. Chen, T. Draper, W. Freeman, M. Gong, F.X. Lee, A. Li et al.. The $\Delta_{mix}$ parameter in the overlap on domain-wall mixed action Phys.Rev. D86 (2012) 014501.

Huey-Wen Lin, Keh-Fei Liu. Comment on `Controversy concerning the definition of quark and gluon angular momentum' by Elliot Leader (PRD 83, 096012 (2011)) Phys.Rev. D85 (2012) 058901.

Liu , Ping

K. A. Kuttiyiel, K. Sasaki, Y. Choi, D. Su, P. Liu, R. R. Adzic, "Nitride stabilized PtNi core-shell nanocatalyst for high oxygen reduction activity", Nano Letters 12 (2012) 6266-6271.

W. P. Zhou, W. An, D. Su, R. Palomino, P. Liu, M.G. White, R. R. Adzic, "Electrooxidation of methanol at SnOx-Pt interface: a tunable activity of tin oxide nanoparticles", Journal of Physical Chemistry Letters 3 (2012) 3286-3290.

A. B. Vidal, P. Liu, "Density functional study of water-gas shift reaction on M3O3x/Cu(111)", Physical Chemistry Chemical Physics 14 (2012) 16626-16632.

K. Gong, Y. Choi, M. B. Vukmirovic, P. Liu, C. Ma, D. Su, R. R. Adzic "Tetrahedral palladium nanocrystals: a new support for platinum monolayer electrocatalysts with high activity and stability in the oxygen reduction reaction", Zeitschrift f?r Physikalische Chemie 226 (2012) 1025-1038.

K. Sasaki, H. Naohara, Y. Choi, Y. Cai, W. Chen, P. Liu, R.R. Adzic, "Highly durable Pt monolayer on PdAu nanoparticle electrocatalysts for the oxygen reduction reaction", Nature Communications 3 (2012) 1115.

S. Kundu, A. B. Vidal, A. Nadeem, S. Senanayake, H. Idriss, P. Liu, J. A. Rodriguez, D. Stacchiola, “Ethanol Photoreaction on RuOx/Ru-Modified TiO2(110)”, Journal of Physical Chemistry C 117 (2013) 11149-11158.

K. Mudiyanselage, W. An, F. Yang, P. Liu, D. J. Stacchiola, “Selective molecular adsorption in sub-nanometer cages of a Cu2O surface oxide”, Physical Chemistry Chemical Physics 15 (2013) 10726-10731.

Louie , Steven

S.K. Choi, M. Jain, and S.G. Louie, "Mechanism for Optical Initialization of Spin in Center in Diamond," Phys. Rev. B 86, 041202 (2012).

S.K. Choi, J. Deslippe, R.B. Capaz, and S.G. Louie, "An Explicit Formula for Optical Oscillator Strength of Excitons in Semiconducting Single-Walled Carbon Nanotubes: Family Behavior," Nano Lett. 13, 54 (2013).

J. Lischner, D. Vigil-Fowler, and S.G. Louie, "Physical Origin of Satellites in Photoemission of Doped Graphene: An Ab Initio GW Plus Cumulant Study," Phys. Rev Lett. 110, 146801 (2013).

J. Deslippe, G. Samsonidze, M. Jain, M.L. Cohen, and S.G. Louie, "Coulomb-hole Summations and Energies for GW Calculations with Limited Number of Empty Orbitals: A Modified Static Remainder Approach," Phys Rev. B 87, 165124 (2013).

S. Coh, W. Gannett, A Zettl, "Surface Atom Motion to Move Iron Nanocrystals through Constrictions in Carbon Nanotubes under the Action of an Electric Current," Phys. Rev. Lett. 110, 185901 (2013).

Y. Wang, D. Wong, A.V. Shytov, et al.,"Observing Atomic Collapse Resonances in Artificial Nuclei on Graphene," Science 340, 734 (2013).

S. Coh, S.G. Louie, and M.L. Cohen, "Theoretical Study of Solid Iron Nanocrystal Movement Inside a Carbon Nanotube," Phys. Rev. B 88, 045424 (2013).

N. Alem, Q.M. Ramasse, C.R. Seabourne, O.V. Yazyev, K. Erickson, M.C. Sarahan, C. Kisielowski, A.J. Scott, S.G. Louie, and A. Zettl, "Subangstrom Edge Relaxations Probed by Electron Microscopy in Hexagonal Boron Nitride," Phys. Rev. Lett. 109, 205502 (2012).

X. Zhang, O.V. Yazyev, J. Feng, et al. "Experimentally Engineering the Edge Termination of Graphene Nanoribbons," ACS Nano 7, 198 (2013).

Loveland , Walter

1.Alvaro Munoz-Castro,Desmond Mac-Leod Carey,Ramiro Arratia-Perez and Gulzari Malli, Relativistic effects in bonding and isomerization energy of the superheavy roentgenium (111Rg) cyanide,Polyhedron,39,113(2012).

2.Gulzari L Malli, My Fifty years in Relativistic Quantum Chemistry,Plenary Invited speaker,in Proceedings of the XVI Brazilian Symposium on Theoretical Chemistry,November 20- 24,2011,Ouro Preto,MG,Brasil.

Lu , Deyu

1.Monoethanolamine adsorption on TiO2 (110): Bonding, structure and implications for use as a model solid supported CO2 capture material, K. Muller, D. Lu, S. Senanayake, D. Starr, submitted to J. Phys. Chem. C.

2. Structure-property relationships governing CO2 capture by supported alkanolamines, S. Tenney, D. Lu, F. He, N. Levy, U.G.E. Perera, D. Starr, K. Muller, H. Blum, and P. Sutter, submitted to Nature Chemistry.

Luk , Kam-Biu

"Observation of electron-antineutrino disappearance at Daya Bay", Daya Bay Collaboration (F. P. An et al.), Phys. Rev. Lett. 108 (2012)

"A side-by-side comparison of Daya Bay antineutrino detectors", Daya Bay Collaboration (F. P. An et al.), NIM Section A, 685 (2012)

"Improved Measurement of Electron Antineutrino Disappearance at Daya Bay.”, F.P. An et al. (Daya Bay Collaboration), Chin. Phys. C37, 011001 (2013).

"Acrylic target vessels for a high-precision measurement of θ13 with the Daya Bay antineutrino detectors”, H R Band et al 2012, JINST 7 P06004

Lukin , Vyacheslav

Gray, Brown, and Dandurand, "Observation of a Relaxed Plasma State in a Quasi-Infinite Cylinder", Phys. Rev. Lett. 110, 085002 (2013) .

Luzar , Alenka

M. von Domaros, D. Bratko, B. Kirchner, A. Luzar, Dynamics at a Janus Interface, J. Phys. Chem. C 117, 4561 (2013).

D. Vanzo, D. Bratko and A. Luzar, Wetting free-energy dependence on the density of ionic functionalities, J. Phys. Chem. C 116, 15467 (2012).

D. Vanzo, D. Bratko and A. Luzar, Wettability of pristine and alkyl-functionalized graphane, J. Chem. Phys.137, 034707 (2012).

J. Ritchie, J. Seyed Yazdi, D. Bratko and A. Luzar, Shape of a droplet atop a surface heterogeneity at the nanoscale, J. Phys .Chem. C. 116, 8634 (2012).

C. D. Daub, D. Bratko, A. Luzar, Nanoscale Wetting Under Electric Field from Molecular Simulations, Top. Curr. Chem. 307, 155-179 (2012).

Ma , Chung-Pei

J. DeBuhr, E. Quataert, and C.--P. Ma (2012), Monthly Notices of the Royal Astronomical Society, 420, 2221-2231. ``Galaxy-Scale Outflows Driven by Active Galactic Nuclei''

J. DeBuhr, C.-P. Ma, and S. D. M. White (2012), Monthly Notices of the Royal Astronomical Society, 426, 983-999. ``Stellar Disks in Aquarius Dark Matter Halos''

Ma , Hsi-Yen

Ma, H.-Y., S. Xie, J. S. Boyle, S. A. Klein, and Y. Zhang, 2013: Metrics and diagnostics for precipitation- related processes in climate model short-range hindcasts. J. Clim., 26, 1516?1534, doi: http://dx.doi.org/10.1175/JCLI-D-12-00235.1.

Mackenzie , Paul

Fluctuations and Correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model, The HotQCD Collaboration: A. Bazavov, Tanmoy Bhattacharya, C. E. DeTar, H.-T. Ding, Steven Gottlieb, Rajan Gupta, P. Hegde, Urs Heller, F. Karsch, E. Laermann, L. Levkova, Swagato Mukherjee, P. Petreczky, Christian Schmidt, R. A. Soltz, W. Soeldner, R. Sugar, and Pavlos M. Vranas, Phys Rev. D 86, 034509 (2012) [arXiv:1203.0784].

Neutral B-meson mixing from three-flavor lattice QCD: Determination of the SU(3)-breaking ratio $\xi$}, The Fermilab Lattice and MILC Collaborations: A. Bazavov, C. Bernard, C. M. Bouchard, C. DeTar, M. Di Pierro, A. X. El-Khadra, R. T. Evans, E. D. Freeland, E. Gamiz, Steven Gottlieb, U. M. Heller, J. E. Hetrick, R. Jain, A. S. Kronfeld, J. Laiho, L. Levkova, P. B. Mackenzie, E. T. Neil, M. B. Oktay, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Phys. Rev. D86, 034503 (2012) [arXiv:1205.7013].

Refining new-physics searches in B to D tau nu decay with lattice QCD, The Fermilab Lattice and MILC Collaborations: Jon A. Bailey, A. Bazavov, C. Bernard, C. M. Bouchard, C. DeTar, Daping Du, A. X. El-Khadra, J. Foley, E. D. Freeland, E. Gamiz, Steven Gottlieb, U. M. Heller, Jongjeong Kim, A. S. Kronfeld, J. Laiho, L. Levkova, P. B. Mackenzie, Y. Meurice, E. T. Neil, M. B. Oktay, Si-Wei Qiu, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou, Phys. Rev. Lett. 109, 071802 (2012)[arXiv:1206.4992].

Kaon semileptonic vector form factor and determination of \|V_{us}| using staggered fermions, The Fermilab Lattice and MILC Collaborations: A. Bazavov, C. Bernard, C.M. Bouchard, C. DeTar, Daping Du, A.X. El-Khadra, J. Foley, E.D. Freeland, E. G?iz, Steven Gottlieb, U.M. Heller, Jongjeong 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, Ran Zhou, Phys. Rev. D87, 073012 (2013) [arXiv:1212.4993].

Leptonic decay-constant ratio f_{K^+}/f_{pi^+} from lattice QCD with physical light quarks, The MILC Collaboration: A. Bazavov, C. Bernard, C. DeTar, J. Foley, W. Freeman, Steven Gottlieb, U. M. Heller, J. E. Hetrick, J. Kim, J. Laiho, L. Levkova, M. Lightman, J. Osborn, S. Qiu, R. L. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou, Phys. Rev. Lett. 110, 172003 (2013) [arXiv:1301.5855].

On the foundations of partially quenched chiral perturbation theory, C. Bernard and M. Golterman, Phys. Rev. D 88, 014004 (2013) [arXiv:1304.1948].

Maginn , Edward

Vladimir Pomogaev, Suurya 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. DOI: 10.1039/c3cp52444b

Neeraj Rai, Surya Prakash Tiwari and Edward J. Maginn, “Force Field Development for Actinyl Ions via Quantum Mechanical Calculations: An Approach to Account for Many Body Solvation Effects”, Journal of Physical Chemistry B, 2012, 116, 10885-10897. Katie Maerzke, George Goff, Wolfgang Runde, William Schneider, and Edward Maginn "Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures Via Molecular Dynamics Simulations", in press, Journal of Physical Chemistry B

Mao , Hokwang

Kenji Ohta, R. E. Cohen, Kei Hirose, Kristjan Haule, Katsuya Shimizu, and Yasuo Ohishi; "Experimental and Theoretical Evidence for Pressure-Induced Metallization in FeO with Rocksalt-Type Structure. " Phys. Rev. Lett. 108, 026403 (2012).

Masunov , Artem

Berhanu, W. M.; Masunov, A. E. "Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants." Journal of Molecular Modeling, 18(3), 891–903, 2012.

Berhanu, W. M.; Masunov, A. E. "Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models." Journal of Molecular Modeling, 18(3), 1129-1142, 2012.

Draguta, S.; Fonari, M. S.; Masunov, A. E.; Zazueta, J.; Sullivan, S.; Antipin M. Yu., Timofeeva,* T. "New Acentric Materials Constructed From Aminopyridines and 4- Nitrophenol" CrystEngComm, 15, 4700-4710, 2013

Suponitsky,* K. Yu., Masunov,* A. E. "Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability." J. Chem. Phys., 139, 2013.

Workalemahu Mikre Berhanu and Artëm E. Masunov, Full length amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors. Journal of Biomolecular Structure and Dynamics, 2013, Accepted; http://dx.doi.org/10.1080/07391102.2013.832635

Ganin, E. V.; Masunov,* A. E.; Siminel A. V., Fonari,* M. S. "Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State" J. Phys. Chem. C, Accepted, 2013

Suponitsky, K. Yu., Masunov,* A. E. "Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability." J. Chem. Phys., 139, 2013.

Nayyar, I. H.; Masunov,* A. E.; Tretiak, S. " Comparison of TD-DFT Methods for the Calculation of Two-Photon Absorption Spectra of Oligophenylvinylenes " J. Phys. Chem. C Accepted, 2013.

Mikhailov, I. A.; Musial,* M.; Masunov,* A. E. "What is the best way to extract Permanent Dipole Moments and Energies of Excited States from Density Functional Theory? Comparison with Coupled Cluster Equation of Motion in case of para- Nitroaniline." Computation and Theoretical Chemistry, 1019, 23-32, 2013.

Gangopadhyay, S.; Frolov, D. D.; Masunov,* A. E.; Seal, S. "Structure and properties of cerium oxides in bulk and nanoparticulate forms" J. Alloys Comp., Accepted, 2013

Draguta, S.; Fonari, M. S.; Masunov, A. E.; Zazueta, J.; Sullivan, S.; Antipin M. Yu., Timofeeva,* T. "New Acentric Materials Constructed From Aminopyridines and 4- Nitrophenol" CrystEngComm, 15, 4700-4710, 2013

Matis , Howard

DESIGN AND OPERATION OF THE HIGH INTENSITY LUMINOSITY MONITORS OF THE LHC* H.S. Matis,# S. Hedges, M. Placidi, A. Ratti, W. C. Turner, LBNL, Berkeley, CA, U.S.A. R. Miyamoto, ESS, Lund, Sweden, E. Bravin, CERN, Geneva, Switzerland Proceedings of IBIC2012, Tsukuba, Japan

OPERATIONAL RESULTS OF THE LHC LUMINOSITY MONITORS UNTIL LS1* A. Ratti#, S. Hedges, J. Jones, H.S. Matis, M. Placidi, W.C. Turner, V. Vytla, LBNL, CA, U.S.A. R. Miyamoto, ESS, Uppsala, Sweden; E. Bravin, F. Roncarolo, CERN, Geneva, Switzerland Proceedings of IPAC2013,Shanghai,China

Mavrikakis , Manos

[1] J. A. Herron, S. Tonelli, M. Mavrikakis, "Atomic and Molecular Adsorption on Ru(0001)", Surface Science 614, 64 (2013).

[2] 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).

[3] J. A. Herron, J. Jiao, K. Hahn, G. Peng, R. R. Adzic, M. Mavrikakis, "Oxygen Reduction Reaction on Platinum-Terminated 'Onion-structured' Alloy Catalysts", Electrocatalysis 3, 192 (2012).

[4 ] A. D. Jewell, G. Peng, M. F. G. Mattera, E. A. Lewis, C. J. Murphy, G. Kyriakou, M. Mavrikakis, E. C. H. Sykes, "Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)", ACS Nano 6, 10115 (2012).

[5] I.-H. Svenum, J. A. Herron, M. Mavrikakis, H. J. Venvik,"Adsorbate-Induced Segregation in a PdAg Membrane Model System: Pd3Ag(111)", Catalysis Today 193, 111 (2012).

[6] L. R. Merte, G. Peng, R. Bechstein, F. Rieboldt, C. A. Farberow, L. C. Grabow, W. Kudernatsch, S. Wendt, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, "Water-Mediated Proton Hopping on an Iron Oxide Surface", Science 336, 889 (2012).

[7] J. A. Herron, S. Tonelli, M. Mavrikakis, "Atomic and Molecular Adsorption on Pd(111)", Surface Science 606, 1670 (2012).

[8] J. Rossmeisl, P. Ferrin, G. A. Tritsaris, A. U. Nilekar, S. Koh, S. E. Bae, S. R. Brankovic, P. Strasser, M. Mavrikakis, "Bifunctional Anode Catalysts for Direct Methanol Fuel Cells", Energy & Environmental Science 5, 8335 (2012).

[9] G. Peng, S. J. Sibener, G. C. Schatz, M. Mavrikakis, "CO2 Hydrogenation to Formic Acid on Ni(110)", Surface Science 606, 1050 (2012).

[10] H. I. Karan, K. Sasaki, K. Kuttiyiel, C. A. Farberow, M. Mavrikakis, R. R. Adzic,"Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction", ACS Catalysis 2, 817 (2012).

[11] P. Ferrin, S. Kandoi, A. U. Nilekar, M. Mavrikakis,"Hydrogen Adsorption, Absorption and Diffusion on and in Transition Metal Surfaces: A DFT Study", Surface Science 606, 679 (2012).

[12] G. Peng, S. J. Sibener, G. C. Schatz, S. T. Ceyer, M. Mavrikakis,"CO2 Hydrogenation to Formic Acid on Ni(111)", Journal of Physical Chemistry C 116, 3001 (2012).

McAdams , Harley

AlQuraishi M, McAdams H. Three enhancements to the inference of statistical protein-DNA potentials. Proteins. 2013;81(3):426-442

William , C. McCurdy

"Dissociative electron attachment to carbon dioxide via the 2Pi_u shape resonance" A. Moradmand, D. S. Slaughter, D. J. Haxton, T. N. Rescigno, C. W. McCurdy, Th. Weber, S. Matsika, A. L. Landers, A. Belkacem, and M. Fogle Phys. Rev. A 88, 032703 (2013)

"Carbon-K-shell molecular-frame photoelectron angular distributions in the photoisomerization of neutral ethylene" N. Douguet, T. N. Rescigno, and A. E. Orel, Phys. Rev. A 88, 013412 (2013)

"Theoretical study of excitation of the low-lying electronic states of water by electron impact" T. N. Rescigno and A. E. Orel, Phys. Rev. A 88, 012703 "Ion-momentum imaging of resonant dissociative-electron-attachment dynamics in methanol", D. S. Slaughter, D. J. Haxton, H. Adaniya, T. Weber, T. N. Rescigno, C. W. McCurdy, and A. Belkacem Phys. Rev. A 87, 052711 (2013)

"Fully Differential Single-Photon Double Ionization of Neon and Argon", F. L. Yip, T. N. Rescigno, C. W. McCurdy, and F. Mart�n, Phys. Rev. Lett. 110, 173001 (2013)

"Imaging molecular isomerization using molecular-frame photoelectron angular distributions", T N Rescigno, Nicolas Douguet and A E Orel, J. Phys. B: At. Mol. Opt. Phys. 45 194001 (2012).

"Probing the dynamics of dissociation of methane following core ionization using three-dimensional molecular-frame photoelectron angular distributions J B Williams, C S Trevisan, M S Sch�ffler, T Jahnke, I Bocharova, H Kim, B Ulrich, R Wallauer, F Sturm, T N Rescigno, A Belkacem, R D�rner, Th Weber, C W McCurdy and A L Landers, J. Phys. B: At. Mol. Opt. Phys. 45 194003 (2012)

"Imaging molecular shapes with molecular-frame photoelectron angular distributions from core hole ionization,", C S Trevisan, C W McCurdy and T N Rescigno, J. Phys. B: At. Mol. Opt. Phys. 45 194002 (2012).

Mei , Donghai

1) Shi, H., Gutierrez, O. Y., Haller, G. L., Mei, D., Rousseau, R. J. and Lercher, J. A.* “Structure Sensitivity of Hydrogenolytic Cleavage of Endocyclic and Exocyclic C-C Bonds in Methylcyclohexane over Supported Iridium Particles”, J. Catal., 297, 70-78. (2013)

2) Mei, D.*, Lebarbier, V. M., Rousseau, R., Glezakou, V. A., Albrecht, K. O., Kovarik, L., Flake, M. and Dagle, R. A.* “Comparative Investigation of Benzene Steam Reforming over SpinelSupported Rh and Ir Catalysts”, ACS Catal., 3, 1133-1143. (2013) (Cover Article)

3) Sun, J., Mei, D.*, Karim, A. M., Datye, A. K. and Wang, Y.* “Minimizing the Formation of Coke and Methane on Co Nanoparticles in Steam Reforming of Biomass-Derived Oxygenates”,ChemCatChem, 5, 1299-1303. (2013) (Cover Article)

4) Nguyen, V. T., Nguyen, P. T. M., Dang, L. X.*, Mei, D.,* Wick, C. D. and Do, D. D. “A Comparative Study of the Adsorption of Water and Methanol in Zeolite BEA: A Molecular Simulation Study”, Mol. Sim., (2013)

Mellor-Crummey , John

Chaoran Yang, Karthik Murthy, John Mellor-Crummey, "Managing Asynchronous Operations in Coarray Fortran 2.0," Parallel and Distributed Processing Symposium, International, pp. 1321-1332, 2013 IEEE 27th International Symposium on Parallel and Distributed Processing, 2013

Meurice , Yannick

Yuzhi Liu, Y. Meurice, M. P. Qin, J. Unmuth-Yockey, T. Xiang, Z. Y. Xie, J. F. Yu, and Haiyuan Zou, Exact blocking formulas for spin and gauge models, Phys. Rev. D 88, 056005 (2013).

Mikkelsen , David

W. Guttenfelder, et al., “Progress in Simulating Turbulent Electron Thermal Transport in NSTX”, Nucl. Fusion 53 (2013) 093022.

Y. Ren, et al., “Electron-scale turbulence spectra and plasma thermal transport responding to continuous E×B shear ramp-up in a spherical tokamak”, Nucl. Fusion 53 (2013) 083007.

C. Bourdelle, et al., “New glance at resistive ballooning modes at the edge of tokamak plasmas: Tore Supra and DIII-D L mode edge linear analysis”, Plasma Phys. Control. Fusion 54 (2012) 115003.

P. Cottier, et al., “Angular momentum transport modelling: achievements of a gyrokinetic quasi-linear approach”, accepted by Plasma Phys. Control. Fusion, 2013.

J. Citrin, et al., “Non-linear stabilization of tokamak turbulence by fast ions”, accepted by Phys. Rev. Lett., 2013.

S. Sabbagh, et al., “Overview of physics results from the national spherical torus experiment”, Nucl. Fusion, 2013, in press.

Miller , Thomas

"Direct simulation of proton-coupled electron transfer across multiple regimes" J. S. Kretchmer and T. F. Miller III, J. Chem. Phys., 138, 134109 (2013).

"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).

"Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes" J. D. Goodpaster, T. A. Barnes, F. R. Manby, and T. F. Miller III, J. Chem. Phys., 137, 224113 (2012).

"Suppression of dendrite formation via pulse charging in rechargeable lithium metal batteries" M. Z. Mayers, J. W. Kaminski, and T. F. Miller III, J. Phys. Chem. C, 116, 26214 (2012).

"Long-timescale dynamics and the regulation of Sec-facilitated protein translocation" B. Zhang and T. F. Miller III, Cell Rep., 2, 927 (2012).

"Flux-correlation approach to characterizing reaction pathways in quantum systems: A study of condensed-phase proton-coupled electron transfer" N. Ananth and T. F. Miller III, Mol. Phys. (William H. Miller Festschrift), 110, 1009 (2012).

Miller , William

1. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 137, 124105 (2012)

2. Bin Li and William H. Miller, “A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value representation”, J. Chem. Phys. 137, 154107 (2012)

3. Bin Li, Tal J. Levy, David W. H. Swenson, Eran Rabani, and William H. Miller, “A Cartesian quasi-classical model to nonequilibrium quantum transport: The Anderson impurity model”, J. Chem. Phys. 138, 104110 (2013)

4. Stephen J. Cotton and William H. Miller, “Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations”, J. Phys. Chem. A, 117 (32), 7190–7194 (2013)

Millis , Andrew

Nan Lin, C. A. Marianetti, Andrew Millis, and David Reichman; Dynamical Mean-Field Theory for Quantum Chemistry; Physical Review Letter 106 096402 (2011)

Lin, Gull, Millis, Phys. Rev. Lett. 109, 106401 (2012)

Gull, Millis, Phys. Rev. Lett. 110, 216405 (2013)

Gull, Millis, Phys. Rev. B 86, 241106(R) Gull, Millis, Phys. Rev. B 88, 075127 (2013)

Mofrad , Mohammad

Mehrbod M, Trisno S, Mofrad MRK. On the Activation of Integrin alphaIIb-beta3: Outside-In and Inside-Out Pathways. Biophysical Journal, In Press. - Golji J, Mofrad MRK. The Interaction of Vinculin with Actin. PLoS Computational Biology, 2013 Apr;9(4):e1002995.

Mehrbod M, Mofrad MRK. Localized Lipid Packing of Transmembrane Domains Impedes Integrin Clustering. PLoS Computational Biology, 2013 Mar;9(3): e1002948.

Jamali Y, Jamali T, Mofrad MRK. An Agent Based Model of Integrin Clustering: Exploring the Role of Ligand Clustering, Integrin Homo-Oligomerization, Integrin-Ligand Affinity, Membrane Crowdedness and Ligand Mobility. Journal of Computational Physics, 2012; 244:264-278.

Shams H, Golji J, Mofrad MRK. Molecular Trajectory of Alpha-Actinin Activation. Biophysical Journal, 2012, 103(10):2050-2059.

Holt BD, Shams H, Horst TA, Basu S, Rape DA, Wang Y-L, Rohde GK, Mofrad MRK, Islam MF and Dahl KN. Altered Cell Mechanics from the Inside: Dispersed Single Wall Carbon Nanotubes Integrate with and Restructure Actin. Journal of Functional Biomaterials, 2012, 3: 398-417.

Golji* J, Wendorff* TJ, Mofrad MRK. Phosphorylation Primes Vinculin for Activation. Biophysical Journal, 2012, 102:2022-2030.

Mori , Warren

1. J. Park, C. Ren, J. C. Workman, and E. G. Blackman, 'Particle-in-cell simulations of particle energization via shock drift acceleration from low Mach number quasi-perpendicular shocks in solar flares,' ApJ 765, 147-157 (2013)

2. G. Li, C. Ren, and W. B. Mori, 'Laser hosing in relativistically hot plasmas,' Phys. Rev. Lett. 110, 155002 (2013).

3. J. Li, J. R. Davies, W. B. Mori, C. Ren, A. Solodov, W. Theobald, T. Ma and J. Tonge, 'Hot electron generation from laser-preplasma interactions in cone-guided fast ignition,' Phys. Plasmas 20, 052706 (2013); doi: 10.1063/1.4807040

W. An et. al., "An improved iteration loop for the three dimensional quasi-static particle-in-cell algorithm: QuickPIC", J. Comput. Phys., 250 (2013), 165

X.L. Xu et al., "Numerical instability due to relativisitc plasma drift in EM-PIC simulations," Computer Physics Communications V184, 11 2503-2514, Nov 2013

F. Li et al., "Generating high-brightness electron beams via ionization injection by transverse colliding lasers in a plasma wakefield accelerator," Phys. Rev. Letts., 111, 015003 (2013)

G. Genoud, M. Bloom, J. Vieira, M. Burza, S. Mangles, Z. Najmudin, A. Persson, L. Silva, K. Svensson, C.-G. Wahlstrom, Measurements of the effect of focal spot quality on self-guided laser wakefield accelerators, accepted for publication in Phys. Plasmas (2013).

J. Vieira, J.L. Martins, V.B. Pathak, R. A. Fonseca, W.B. Mori, L.O. Silva, Magnetically assisted self-injection and radiation generation for plasma-based acceleration Plasma Phys. Control. Fusion 12 124044 (2012) Selected for LabTalk research highlight.

J. Vieira, R.A. Fonseca, W.B. Mori, L.O. Silva, Ion motion in self-modulated plasma wakefield accelerators Phys. Rev. Lett. 109 145005 (2012).

Moridis , George

Reagan, M.T., Moridis, G.J., Freeman, C.M., Pan, L., Boyle, K.L., Keen, N., Husebo, J.A., “Field-Scale Simulation of Production from Oceanic Gas Hydrate Deposits,” in review for Transport in Porous Media, 2013.

Freeman, C.M., K.L. Boyle, M. Reagan, J. Johnson, C. Rycroft, G.J. Moridis, "MeshVoro: A Three-Dimensional Voronoi Mesh Building Tool for the TOUGH Family of Codes," in reiview for Computers and Geosciences, 2013.

Morr , Dirk

1) M. P. Allan, F. Massee, D. K. Morr, J. van Dyke, A.W. Rost, A. P. Mackenzie, C. Petrovic and J. C. Davis, "Imaging Cooper Pairing of Heavy Fermions in CeCoIn5", Nature Physics 9, 468 (2013)

Morris , James

V. A. Levashov, J. R. Morris, and T. Egami, “The origin of viscosity as seen through atomic level stress correlation function,” J. Chem. Phys. 138, 044507 (2013).

M. Krcmar, C.L. Fu, and James R. Morris, “A first-principles study of structural phase transformations in TiPd and TiPd2 intermetallics,” in preparation.

Morris , Karla

Magne Haveraaen, Karla Morris, and Damian Rouson. High-performance design patterns for modern fortran. In First International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering, November 22 2013, in review.

Damian Rouson, Hari Radhakrishnan, Karla Morris, Sammer Shende and Stavro C. Kassinos. Parallelizing legacy Fortran software using coarrays: A case study of Particle Representation Model (PRM). In First International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering, November 22 2013, in review.

Damian Rouson, Karla Morris, Magne Haveraaen, Jim Xia, and Sammer Shende. High-performance design patterns for Modern Fortran. The International Conference for High Performance Computing, Networking, Storage and Analysis, November 18 2013, poster, accepted.

Damian Rouson, Hari Radhakrishnan, Karla Morris, and Sammer Shende. Test-driven parallelization of a legacy Fortran program. The International Conference for High Performance Computing, Networking, Storage and Analysis, November 18 2013, accepted

Moulton , John

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. 34?54, 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.

Williamson M., J. Meza, J.D. Moulton, I. Gorton, M. Freshley, P. Dixon, R. Seitz, C. Steefel, S. Finsterle, S. Hubbard, M. Zhu, K. Gerdes, R. Patterson, and Y.T. Collazo. "Advanced Simulation Capability for Environmental Management (ASCEM): An Overview of Initial Results", Technology and Innovation 13(2):175-199, 1949-8241, 2011.

Faybishenko B. "Fuzzy-Probabilistic Calculations of Evapotranspiration", Chapter 5 in Evapotranspiration, Remote Sensing and Modeling, InTech Publisher, pp. 81-96. ISBN 978 953-307-808-3, 2011.

Msezane , Alfred

1. Atomic Gold and Palladium Negative Ion-Catalysis of Water to Peroxide: Fundamental Mechanism A Tesfamichael, K Suggs, Z Felfli, X-Q Wang and A. Z. Msezane J. Nanoparticles Research 15, 1333 (2013)

2. Excitation energies, oscillator strengths and lifetimes in Mg-like Vanadium G. P. Gupta and A. Z. Msezane Physica Scripta 88, 025301 (2013)

3. Fine-structure energy levels, oscillator strengths and lifetimes in Al-like Chromium G P Gupta and A Z Msezane, Indian Journal of Physics, At Press (2013)

4. Off-center effect on the photoabsorption spectra of encapsulated Xe atoms Zhifan Chen and A. Z. Msezane Phys. Rev. A 86, 063405 (2012)

5. Common quantum phase transition in quasicrystals and heavy-fermion metals V. R. Shaginyan, A. Z. Msezane, K. G. Popov, G. S. Japaridze, V. A. Khodel Phys. Rev. B 87, 245122 (2013)

6. Excitation energies, oscillator strengths and lifetimes in Mg-like Vanadium G. P. Gupta and A. Z. Msezane, Physica Scripta 88, 025301 (2013)  

Mundy , Christopher

"An ab initio approach to understanding the specific ion effect", Baer, MD and Mundy, CJ; FARADAY DISCUSSIONS 160, 89-101 (2013)

Musaev , Djamaladdin

1. Guo, W.; Luo, Z.; Song, J.; Zhu, G.; Zhao, C.; Lv, H.; Vickers, J. W.; Geletii, Y. V.; Musaev, D. G.; Hill, C. L., Multi-electron Transfer Catalysts for Air-Based Organic Oxidations and Water Oxidation. In Complexity in Chemistry and Beyond: Interplay Theory and Experiment, Hill, C. L.; Musaev, D. G., Eds. Springer: 2012; pp 229-242.

2. Zhao, C.; Huang, Z.; Rodríguez-Córdoba, W.; Kambara, C. S.; O’Halloran, K. P.; Hardcastle, K. I.; Musaev, D. G.; Lian, T.; Hill, C. L., Synthesis and Characterization of a Metal-to-Polyoxometalate Charge Transfer Molecular Chromophore. J. Am. Chem. Soc. 2011, 133, 20134-20137

3. Geletii, Y. V.; Besson, C.; Hou, Y.; Yin, Q.; Musaev, D. G.; Quinonero, D.; Cao, R.; Hardcastle, K. I.; Proust, A.; Kögerler, P.; Hill, C. L., Molecular, stable and fast water oxidation catalysts for solar fuel production. In 239th ACS National Meeting, Fuel Chemistry Division, "Solar Cells & Solar Fuels Symposium", San Francisco, CA, March 21-25, 2010; p 1.

4. Matt, B.; Xiang, X.; Kaledin, A. L.; Han, N.; Moussa, J.; Amouri, H.; Alves, S.; Hill, C. L.; Lian, T.; Musaev, D. G.; Izzet, G.; Proust, A., Long lived charge separation in iridium(III)-photosensitized polyoxometalates: synthesis, photophysical and computational studies of organometallic-redox tunable oxide assemblies. Chem. Sci. 2013, Advance Article.

5. Song, J.; Luo, Z.; Zhu, H.; Huang, Z.; Lian, T.; Kaledin, A. L.; Musaev, D. G.; Lense, S.; Hardcastle, K.; Hill, C. L., Synthesis, structure, and characterization of two polyoxometalate-photosensitizer hybrid materials. Special Issue dedicated to Professor Achim Müller. Inorg. Chim. Acta 2010, 363, 4381-4386.

6. Kaledin, A. L.; Huang, Z.; Yin, Q.; Dunphy, E. L.; Constable, E. C.; Housecroft, C. E.; Geletii, Y. V.; Lian, T.; Hill, C. L.; Musaev, D. G., Insights into Photoinduced Electron Transfer Between [Ru(mptpy)2]4+ (mptpy )4′(4-methylpyridinio)-2,2′:6′,2′′-terpyridine) and [S2O8]2-: Computational and Experimental Studies. J. Phys. Chem. A 2010, 114, 6284-6297.

7. Fang, X.; Speldrich, M.; Schilder, H.; Cao, R.; O’Halloran, K. P.; Hill, C. L.; Kӧgerler, P., Switching slow relaxation in a MnIII 3MnIV cluster: an example of grafting single-molecule magnets onto polyoxometalates. Chem. Commun. 2010, 46, 2760-2762.

8. Besson, C.; Huang, Z.; Geletii, Y. V.; Lense, S.; Hardcastle, K. I.; Musaev, D. G.; Lian, T.; Proust, A.; Hill, C. L., Cs9[(ϒ-PW10O36)2Ru4O5(OH)(H2O)4], a new all-inorganic, soluble catalyst for the efficient visible-light-driven oxidation of water. Chem. Commun. 2010, 2784-2786.

9. Kaledin, A. L.; Huang, Z.; Geletii, Y. V.; Lian, T.; Hill, C. L.; Musaev, D. G., Insights into Photoinduced Electron Transfer Between [Ru(bpy)3]2+ and [S2O8]2- in Water: Computational and Experimental Studies. J. Phys. Chem. A 2010, 114, 73-80.

10. Boulesbaa, A.; Huang, Z.; Wu, D.; Lian, T., Competition between Energy and Electron Transfer from CdSe QDs to Adsorbed Rhodamine B. J. Phys. Chem. C 114, 962-969.

11. Stockwell, D.; Yang, Y.; Huang, J.; Anfuso, C.; Huang, Z.; Lian, T., Comparison of Electron-Transfer Dynamics from Coumarin 343 to TiO2, SnO2, and ZnO Nanocrystalline Thin Films: Role of Interface-Bound Charge-Separated Pairs. J. Phys. Chem. C 2010, 114, 6560-6566.

12. Huang, Z.; Luo, Z.; Geletii, Y. V.; Vickers, J.; Yin, Q.; Wu, D.; Hou, Y.; Ding, Y.; Song, J.; Musaev, D. G.; Hill, C. L.; Lian, T., Efficient Light-Driven Carbon-Free Cobalt-Based Molecul

Nath , Pran

P. Nath, "Perspectives on Higgs Boson and Supersymmetry", Frontiers of Physics June 2013, Volume 8, Issue 3, pp 294-301

S. Akula, P. Nath, "Gluino-driven radiative breaking, Higgs boson mass, muon g-2, and the Higgs diphoton decay in supergravity unification", Physical Review D, June 2013, Volume 87, Issue 11, Page 115022

Neaton , Jeffrey

(1) S. Sharifzadeh, P. Darancet, L. Kronik, and J.B. Neaton, “Low-Energy Charge- Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene,” J. Physical Chemistry Letters 4, 2197 (2013).

(2) S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J.B. Neaton, R. Baer, and L. Kronik, “Quasiparticle Spectra from a Non-Empirical Optimally- Tuned Range-Separated Hybrid Density Functional,” Physical Review Letters 109, 226405 (2012).

(3) P. T. Darancet, J. R. Widawsky, H. J. Choi, L. Venkataraman, and J. B. Neaton, "Quantitative current-voltage characteristics in molecular junctions from first principles", Nano Lett. 12, 6250–6254 (2012).

(4) R. Poloni, B. Smit and J. B. Neaton, "Ligand-Assisted Enhancement of CO2 Capture in Metal−Organic Frameworks," J. Am. Chem. Soc. 134, 6714–6719 (2012).

(5) R. Poloni, B. Smit and J. B. Neaton, "CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals," J. Phys. Chem. 116, 4957– 4964 (2012).

(6) L. Dzubak, Li-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit and L. Gagliardi, "Ab initio carbon capture in open-site metal–organic frameworks," Nature Chemistry 4, 810–816 (2012).

Negele , John

1. C. Alexandrou, C.N. Papanicolas, M. Vanderhaeghen, The shape of hadrons, Rev. Mod. Phys. 83, 1231 (2012)

2. C. Alexandrou, E. B. Gregory, T. Korzec, G. Koutsou, J. W. Negele, T. Sato and A. Tsapalis, Determination of the Delta(1232) axial and pseudoscalar form factors from lattice QCD, Phys. Rev. D 87 (2013) 114513, arXiv:1304.4614 [hep-lat]

3. C. Alexandrou, J. W. Negele, M. Petschlies, A. Strelchenko and A. Tsapalis, Determination of Delta resonance parameters from lattice QCD, Phys. Rev. D 88 (2013) 031501, arXiv:1305.6081 [hep-lat]

Nelson , Brian

Validation of Single-Fluid and Two-Fluid Magnetohydrodynamic Models of the Helicity Injected Torus Spheromak Experiment with the NIMROD Code. Cihan Akcay, Thomas R. Jarboe, and Charlson C. Kim, Phys. Plasmas 20, 082512 (2013)

Nerenberg , Paul

Liguori N, Nerenberg PS, and Head-Gordon T. Embedding Aβ42 in Heterogenous Membranes Depends on Cholesterol Asymmetries. Biophysical Journal 2013; 105:899-910.

Nerenberg PS, Jo B%, So C%, Tripathy A%, and Head-Gordon T. Optimizing Solute�Water van der Waals Interactions To Reproduce Solvation Free Energies. Journal of Physical Chemistry B 2012; 116:4524-4534.

Liguori N, Nerenberg PS, and Head-Gordon T. Embedding Aβ42 in Heterogenous Membranes Depends on Cholesterol Asymmetries. Biophysical Journal 2013; 105:899-910.

Nerenberg PS, Jo B%, So C%, Tripathy A%, and Head-Gordon T. Optimizing Solute�Water van der Waals Interactions To Reproduce Solvation Free Energies. Journal of Physical Chemistry B 2012; 116:4524-4534.

Liguori N, Nerenberg PS, and Head-Gordon T. Embedding Aβ42 in Heterogenous Membranes Depends on Cholesterol Asymmetries. Biophysical Journal 2013; 105:899-910.

Nerenberg PS, Jo B%, So C%, Tripathy A%, and Head-Gordon T. Optimizing Solute–Water van der Waals Interactions To Reproduce Solvation Free Energies. Journal of Physical Chemistry B 2012; 116:4524-4534.

Newman , Gregory

Petr V. Petrov, Gregory A. Newman. (2012) 3D finite-difference modeling of elastic wave propagation in the Laplace-Fourier domain. GEOPHYSICS 77:4, T137-T155

Petrov P. and Newman G. A.,2012, Three-Dimensional Modeling of Elastic Wave Propagation in the Laplace-Fourier Domain, Geophysics, July 2012 vol. 77 T137-T155.

Um E, Commer M. and Newman G. A., 2013, Efficient preconditioned iterative solution strategies for electromagnetic diffusion in the Earth: finite element frequency-domain approach: Geophysical Journal International, March 11, 2013, pp 1-14.

Commer M., Kowalsky, M. B., Newman G. A., and Finsterle S., 2013, MPiTOUGH2: A parallel parameter estimation framework fro hydrological and hydrogeophysical applications: In Press Computers & Geoscience.

Ng , Cho-Kuen

S. U. De Silva and J. R. Delayen, Design evolution and properties of superconducting parallel-bar rf-dipole deflecting and crabbing cavities, PRST-AB 16, 012004 (2013).

S. U. De Silva and J. R. Delayen, Cryogenic test of a proof-of-principle superconducting rf-dipole deflecting and crabbing cavity, PRST-AB 16, 082001 (2013).

C. S. Hopper and J. R. Delayen, Superconducting spoke cavities for high-velocity applications, Phys. Rev. ST Accel. Beams (in press). Y.M. Li, K.X Liu, R.L Geng, Comparative Simulation Studies of Multipacting in HOM Couplers of ILC and CEBAF Upgrade Superconducting RF Cavities, submitted to PRST-AB.

Ng , Esmond

X. Yuan, X. S. Li, I. Yamazaki, S.C. Jardin, A.E. Koniges, and D.E. Keyes, "Application of PDSLin to the magnetic reconnection problem", IOP Journal Computational Science & Discovery, Vol. 6, No. 1, 2013.

I. Yamazaki, X.S. Li, F.-H. Rouet, and B. Ucar, "Partitioning, Ordering, and Load Balancing in a Hierarchically Parallel Hybrid Linear Solver", PDSEC Workshop at IPDPS, 2013.

E. Agullo, P.R. Amestoy, A. Buttari, A. Guermouche, G. Joslin, J.-Y. L'Excellent, X. S. Li, A. Napov, F.-H. Rouet, M. Sid-Lakhdar, S. Wang, C. Weisbecker, and I. Yamazaki, "Recent advances in sparse direct solvers", 22nd Conferences on Structural Mechanics in Reactor Technology, San Francisco, USA, August 18- 23, 2013.

L. Lin, C. Yang, "Elliptic preconditioner for accelerating the self-consistent field iteration in Kohn-Sham Density Functional Theory". To appear in SIAM J. Sci. Comp. (2013).

L. Lin, M. Chen, C. Yang, L. He, "Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion". To appear in J. Phys. Condense Matter (2013).

H. M. Aktulga, C. Yang, E. G. Ng, P. Maris, J. P. Vary, "Improving the Scalability of a Symmetric Iterative Eigensolver for Multi-core Platforms". To appear in Concurrency and Computation: Practice & Experience (2013).

H. M. Aktulga, L. Lin, C. Haine, E. G. Ng, C. Yang, "Parallel Eigenvalue Calculation based on Multiple Shift- invert Lanczos and Contour Integral based Spectral Projection Method". Submitted to Parallel Computing (2013).

S.L. Cornford, D.F. Martin, D.T. Graves, D.F. Ranken, A.M. Le Brocq, R.M. Gladstone, A.J. Payne, E.G. Ng, W.H. Lipscomb, "Adaptive mesh, finite volume modeling of marine ice sheets", Journal of Computational Physics, 232(1):529-549, 2013,

Pattyn, F., L. Perichon, G. Durand, L. Favier, O. Gagliardini, R. Hindmarsh, T. Zwinger, T. Albrecht, S. Cornford, D. Docquier, J. Fuerst, D. Goldberg, G. H. Gudmundsson, A. Humbert, M. Huetten, P. Huybrechts, G. Jouvet, T. Kleiner, E. Larour, D. Martin, M. Morlighem, T. Payne, D. Pollard, M. Rueckamp, O. Rybak, H. Seroussi, M. Thoma, and N. Wilkens, "Grounding-line migration in plan-view marine ice-sheet models: results of the ice2sea MISMIP3d intercomparison", Accepted for J. Glaciol (2013).

A.J. Payne, S.L. Cornford, D.F. Martin, C. Agosta, M.R. van den Broeke, T.L. Edwards, R.M., Gladstone, H.H. Hellmer, G. Krinner, A.M. Le Brocq, S.M. Ligtenberg, W.H. Lipscomb, E.G. Ng, S.R. Shannon, R. Timmerman and D.G. Vaughan, "Impact of uncertainty in climate forcing on projections of the West Antarctic ice sheet over the 21st and 22nd centuries", submitted to Earth and Planetary Science Letters, (2012).

Nugent , Peter

Almgren, A. S., J. B. Bell, M. J. Lijewski, Z. Lukić, & E. Van Andel, "Nyx: A Massively Parallel AMR Code for Computational Cosmology, " The Astrophysical Journal, 765, 2013

Baltay, C., D. Rabinowitz, E. Hadjiyska, E. S. Walker, P. Nugent, P. Coppi, N. Ellman, U. Feindt, R. McKinnon, B. Horowitz, & A. Effron, "The La Silla-QUEST Low Redshift Supernova Survey, " Publications of the Astronomical Society of the Pacific, 125, 2013

Cao, Y., M. M. Kasliwal, I. Arcavi, A. Horesh, P. Hancock, S. Valenti, S. B. Cenko, S. R. Kulkarni, A. Gal-Yam, E. Gorbikov, E. O. Ofek, D. Sand, O. Yaron, M. Graham, J. M. Silverman, J. C. Wheeler, G. H. Marion, E. S. Walker, P. Mazzali, D. A. Howell, K. L. Li, A. K. H. Kong, J. S. Bloom, P. E. Nugent, J. Surace, F. Masci, J. Carpenter, N. Degenaar, & C. R. Gelino, "Discovery, Progenitor and Early Evolution of a Stripped Envelope Supernova iPTF13bvn, " The Astrophysical Journal, 775, 2013

Silverman, J. M., P. E. Nugent, A. Gal-Yam, M. Sullivan, D. A. Howell, A. V. Filippenko, Y.-C. Pan, S. B. Cenko, & I. M. Hook, "Late-time Spectral Observations of the Strongly Interacting Type Ia Supernova PTF11kx, " The Astrophysical Journal, 772, 2013

Silverman, J. M., P. E. Nugent, A. Gal-Yam, M. Sullivan, D. A. Howell, A. V. Filippenko, I. Arcavi, S. Ben-Ami, J. S. Bloom, S. B. Cenko, Y. Cao, R. Chornock, K. I. Clubb, A. L. Coil, R. J. Foley, M. L. Graham, C. V. Griffith, A. Horesh, M. M. Kasliwal, S. R. Kulkarni, D. C. Leonard, W. Li, T. Matheson, A. A. Miller, M. Modjaz, E. O. Ofek, Y.-C. Pan, D. A. Perley, D. Poznanski, R. M. Quimby, T. N. Steele, A. Sternberg, D. Xu, & O. Yaron, "Type Ia Supernovae Strongly Interacting with Their Circumstellar Medium, " The Astrophysical Journal Supplement Series, 207, 2013

Terziev, E., N. M. Law, I. Arcavi, C. Baranec, J. S. Bloom, K. Bui, M. P. Burse, P. Chorida, H. K. Das, R. G. Dekany, A. L. Kraus, S. R. Kulkarni, P. Nugent, E. O. Ofek, S. Punnadi, A. N. Ramaprakash, R. Riddle, M. Sullivan, & S. P. Tendulkar, "Millions of Multiples: Detecting and Characterizing Close-separation Binary Systems in Synoptic Sky Surveys, " The Astrophysical Journal Supplement Series, 206, 2013

Cenko, S. B., S. R. Kulkarni, A. Horesh, A. Corsi, D. B. Fox, J. Carpenter, D. A. Frail, P. E. Nugent, D. A. Perley, D. Gruber, A. Gal-Yam, P. J. Groot, G. Hallinan, E. O. Ofek, A. Rau, C. L. MacLeod, A. A. Miller, J. S. Bloom, A. V. Filippenko, M. M. Kasliwal, N. M. Law, A. N. Morgan, D. Polishook, D. Poznanski, R. M. Quimby, B. Sesar, K. J. Shen, J. M. Silverman, & A. Sternberg, "Discovery of a Cosmological, Relativistic Outburst via its Rapidly Fading Optical Emission, " The Astrophysical Journal, 769, 2013

Levitan, D., T. Kupfer, P. J. Groot, S. R. Kulkarni, T. A. Prince, G. V. Simonian, I. Arcavi, J. S. Bloom, R. Laher, P. E. Nugent, E. O. Ofek, B. Sesar, & J. Surace, "Five new outbursting AM CVn systems discovered by the Palomar Transient Factory, " Monthly Notices of the Royal Astronomical Society, 430, 2013

Tang, S., Y. Cao, L. Bildsten, P. Nugent, E. Bellm, S. R. Kulkarni, R. Laher, D. Levitan, F. Masci, E. O. Ofek, T. A. Prince, B. Sesar, & J. Surace, "R Coronae Borealis Stars in M31 from the Palomar Transient Factory, " The Astrophysical Journal, 767, 2013

Hachinger, S., P. A. Mazzali, M. Sullivan, R. S. Ellis, K. Maguire, A. Gal-Yam, D. A. Howell, P. E. Nugent, E. Baron, J. Cooke, I. Arcavi,

http://adsabs.harvard.edu/abs/2013JCAP...04..026S http://adsabs.harvard.edu/abs/2013ApJ...767..122G

Kelly, P. L., A. V. Filippenko, O. D. Fox, W. Zheng, & K. I. Clubb, "Evidence that Gamma-Ray Burst 130702A Exploded in a Dwarf Satellite of a Massive Galaxy, " The Astrophysical Journal, 775, 2013

Drout, M. R., A. M. Soderberg, P. A. Mazzali, J. T. Parrent, R. Margutti, D. Milisavljevic, N. E. Sanders, R. Chornock, R. J. Foley, R. P. Kirshner, A. V. Filippenko, W. Li, P. J. Brown, S. B. Cenko, S. Chakraborti, P. Challis, A. Friedman, M. Ganeshalingam, M. Hicken, C. Jensen, M. Modjaz, H. B. Perets, J. M. Silverman, & D. S. Wong, "The Fast and Furious Decay of the Peculiar Type Ic Supernova 2005ek, " The Astrophysical Journal, 774, 2013

Ganeshalingam, M., W. Li, & A. V. Filippenko, "Constraints on dark energy with the LOSS SN Ia sample, " Monthly Notices of the Royal Astronomical Society, 433, 2013

Fox, O. D. & A. V. Filippenko, "The Late-time Rebrightening of Type Ia SN 2005gj in the Mid-infrared, " The Astrophysical Journal, 772,

2013

Barth, A. J., A. Pancoast, V. N. Bennert, B. J. Brewer, G. Canalizo, A. V. Filippenko, E. L. Gates, J. E. Greene, W. Li, M. A. Malkan, D. J. Sand, D. Stern, T. Treu, J.-H. Woo, R. J. Assef, H.-J. Bae, T. Buehler, S. B. Cenko, K. I. Clubb, M. C. Cooper, A. M. Diamond-Stanic, S. F. Hönig, M. D. Joner, C. D. Laney, M. S. Lazarova, A. M. Nierenberg, J. M. Silverman, E. J. Tollerud, & J. L. Walsh, "The Lick AGN Monitoring Project 2011: Fe II Reverberation from the Outer Broad-line Region, " The Astrophysical Journal, 769, 2013

Mauerhan, J. C., N. Smith, J. M. Silverman, A. V. Filippenko, A. N. Morgan, S. B. Cenko, M. Ganeshalingam, K. I. Clubb, J. S. Bloom, T. Matheson, & P. Milne, "SN 2011ht: confirming a class of interacting supernovae with plateau light curves (Type IIn-P), " Monthly Notices of the Royal Astronomical Society, 431, 2013

Wang, X., L. Wang, A. V. Filippenko, T. Zhang, & X. Zhao, "Evidence for Two Distinct Populations of Type Ia Supernovae, " Science, 340, 2013

Mauerhan, J. C., N. Smith, A. V. Filippenko, K. B. Blanchard, P. K. Blanchard, C. F. E. Casper, S. B. Cenko, K. I. Clubb, D. P. Cohen, K. L. Fuller, G. Z. Li, & J. M. Silverman, "The unprecedented 2012 outburst of SN 2009ip: a luminous blue variable star becomes a true supernova, " Monthly Notices of the Royal Astronomical Society, 430, 2013

Silverman, J. M., M. Ganeshalingam, & A. V. Filippenko, "Berkeley Supernova Ia Program - V. Late-time spectra of Type Ia Supernovae, " Monthly Notices of the Royal Astronomical Society, 430, 2013

Smith, N., J. C. Mauerhan, J. M. Silverman, M. Ganeshalingam, A. V. Filippenko, S. B. Cenko, K. I. Clubb, & M. T. Kandrashoff, "SN 2011hw: helium-rich circumstellar gas and the luminous blue variable to Wolf-Rayet transition in supernova progenitors, " Monthly Notices of the Royal Astronomical Society, 426, 2012

Melandri, A., E. Pian, P. Ferrero, V. D'Elia, E. S. Walker, G. Ghirlanda, S. Covino, L. Amati, P. D'Avanzo, P. A. Mazzali, M. Della Valle, C. Guidorzi, L. A. Antonelli, M. G. Bernardini, D. Bersier, F. Bufano, S. Campana, A. J. Castro-Tirado, G. Chincarini, J. Deng, A. V. Filippenko, D. Fugazza, G. Ghisellini, C. Kouveliotou, K. Maeda, G. Marconi, N. Masetti, K. Nomoto, E. Palazzi, F. Patat, S. Piranomonte, R. Salvaterra, I. Saviane, R. L. C. Starling, G. Tagliaferri, M. Tanaka, & S. D. Vergani, "The optical SN 2012bz associated with the long GRB 120422A, " Astronomy and Astrophysics, 547, 2012

OBrien , Travis

Hurrell, J.W., et al, 2013: The Community Earth System Model: A Framework for Collaborative Research. Bull. Amer. Meteorol. Soc., doi: http://dx.doi.org/10.1175/BAMSD- 12-00121 C. Huggel, D. A. Stone, M. Auffhammer, and G. Hansen. Can we attribute extreme impact events to climate change? Accepted, 2013

M. Zhao, I.M. Held, G. Vecchi, E. Scoccimarro, H. Wang, M. Wehner, Y.-K. Lim, T. LaRow, S. J. Camargo, K. Walsh, S. Gualdi, A. Kumar, S. Schubert, K.A. Reed (2013) Robust direct effect of increasing atmospheric CO2 concentration on global tropical cyclone frequency - A multi-model inter-comparison. U.S. CliVAR Variations Fall 2013, Vol. 11, No. 3, 17-23

Julio T. Bacmeister, Michael Wehner, Richard B. Neale, Andrew Gettelman, Cecile Hannay, Peter Lauritzen, Julie Caron (2013) Exploratory High-Resolution Climate Simulations using the Community Atmosphere Model (CAM). To appear in J. Climate

Fuyu Li, William D Collins, Michael F Wehner, and L Ruby Leung. Hurricanes in an aquaplanet world: Implications of the impacts of external forcing and model horizontal resolution. Journal of Advances in Modeling Earth Systems, Accepted, 2013. URL http://onlinelibrary.wiley.com/doi/10.1002/jame.20020/abstract

T. A. O'Brien, F. Li, W. D Collins, S. A. Rauscher, T. D. Ringler, M. A. Taylor, S. M. Hagos, and L.-R. Leung. Observed scaling in clouds and precipitation and scale incognizance in regional to global atmospheric models. Journal of Climate, Accepted, 2013. doi: 10.1175/ JCLI-D-13-00005.1

Daithi A Stone, Christopher J Paciorek, Pardeep Pall, and Michael Wehner. Inferring the anthropogenic contribution to local temperature extremes. Proceedings of the National Academy of Sciences, 110(17):E1543--E1543, 2013. URL http://www.pnas.org/content/110/17/E1543.short

P. A. Stott, M. R. Allen, N. Christidis, R. Dole, M. Hoerling, C. Huntingford, P. Pall, J. Perlwitz, and D. A. Stone. Attribution of weather and climate-related events. In G. R. Asrar and J. W. Hurrell, editors, Climate Science for Serving Society: Research, Modeling and Prediction Priorities. Springer, 2013. in press.

Oefelein , Joseph

1. R. N. Dahms and J. C. Oefelein. On the transition between two-phase and single-phase interface dynamics in multicomponent fluids at supercritical pressures. Physics of Fluids, 25(9), 2013.

2. J. C. Oefelein. Large eddy simulation of complex thermophysics in advanced propulsion and power systems. Proceedings of the 8th Joint Meeting of the US Sections of the Combustion Institute, Invited Plenary Presentation and Paper, May 19-22 2013. Park City, Utah.

3. J. C. Oefelein, R. N. Dahms, G. Lacaze, and A. M. Ruiz. Modeling and numerical treatment of liquid injection processes at high-pressure supercritical conditions. Proceedings of the Fourteenth International Conference on Numerical Combustion, April 8-10 2013. Society of Industrial and Applied Mathematics (SIAM), San Antonio, Texas.

4. R. N. Dahms, J. Manin, L. M. Pickett, and J. C. Oefelein. Understanding high-pressure gas-liquid interface phenomena in diesel engines. Proceedings of the Combustion Institute, 34:1667–1675, 2013. doi: 10.1016/j.proci.2012.06.169.

5. L. Lu, P. M. Najt, T.-W. Kuo, V. Sankaran, and J. C. Oefelein. A fully integrated linear eddy and chemistry agglomeration method with detailed chemical kinetics for studying the effect of stratification on HCCI combustion. Fuel, 105:653–663, 2013. doi: 10.1016/j.fuel.2012.09.031.

6. J. Manin, M. Bardi, L. M. Pickett, R. N. Dahms, and J. C. Oefelein. Development and mixing of diesel sprays at the microscopic level from low to high temperature and pressure conditions. Proceedings of the 7th THIESEL Conference on Thermo- and Fluid-Dynamic Processes in Direct Injection Engines, September 11-14 2012. Valencia, Spain.

7. J. C. Oefelein, R. N. Dahms, G. Lacaze, J. L. Manin, and L. M. Pickett. Effects of pressure on the fundamental physics of fuel injection in diesel engines. Proceedings of the 12th International Conference on Liquid Atomization and Spray Systems, September 2-6 2012. Heidelberg, Germany. ISBN 978-88-903712-1-9.

8. J. C. Oefelein, R. N. Dahms, and G. Lacaze. Detailed modeling and simulation of high-pressure fuel injection processes in diesel engines. SAE International Journal of Engines, 5(3):1–10, 2012.

9. R. Knaus, J. Oefelein, and C. Pantano. On the relationship between the statistics of the resolved and true rate of dissipation of mixture fraction. Flow, Turbulence and Combustion, 89(1):37–71, 2012.

10. G. Lacaze and J. C. Oefelein. A non-premixed combustion model based on flame structure analysis at supercritical pressures. Combustion and Flame, 159:2087–2103, 2012.

Ogut , Serdar

1) A. Rebola, D. D. Fong, J. A. Eastman, S. Ogut, and P. Zapol, "First-principles study of compensation mechanisms in negatively charged LaGaO3/MgAl2O4 interfaces", Phys. Rev. B 87, 245117 (2013).

2) X. Luo, S. Ogut, and T. Yildirim, "The intimate relationship between the Se height and the spin configuration of the underlying Fe square and the formation of Fe vacancies in M_xFe_(2-y)Se_2" (under review in Physical Review B).

Oliker , Leonid

Abhinav Bhatele, Kathryn Mohror, Steven H. Langer, and Katherine E. Isaacs, ?There Goes the Neighborhood: Performance Degradation Due to Nearby Jobs,? LLNL-CONF-635776, Proceedings of ACM/IEEE International Conference for High Performance Computing, Networking, Storage and Analysis (SC '13), November 2013.

Chunhua Liao and Yonghong Yan and Bronis R. de Supinski and Daniel J. Quinlan and Barbara Chapman, Early Experiences With The OpenMP Accelerator Model, 9th International Workshop on OpenMP (IWOMP), Canberra, Australia, September 2013

Olmsted , David

Mechanism and dynamics of shrinking island grains in mazed bicrystal thin films of Au, T. Radetic, C. Ophus, D.L. Olmsted, M. Asta, U. Dahmen, Acta Mater., 60, 7051 (2012).

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks, Morris, William; He, Ning; Ray, Keith; Klonowski, Peter; Furukawa, Hiroyasu; Daniels, Isaak; Houndonougbo, Yao; Asta, Mark; Yaghi, Omar; Laird, Brian. J. Phys. Chem. C, 116, 24084−24090 (2012).

A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks, Y. A. Houndonougbo, C. Signer, N. He, W. Morris, H. Furukawa, K. G. Ray, D. L. Olmsted, M. D. Asta, B. B. Laird, O. M. Yaghi, J. Phys. Chem. C, 117, 10326 (2013).

Origins of CH4/CO2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study, K. G. Ray, D. L. Olmsted, Y. Houndonougbo, B. B. Laird, M. Asta, J. Phys. Chem. C, 117, 14642 (2013).

Ott , Christian

C. Reisswig, C. D. Ott, E. Abdikamalov, R. Haas, P. M?̈sta, and E. Schnetter, Formation and Coalescence of Cosmological Supermassive Black Hole Binaries in Supermassive Star Collapse, accepted for publication in Phys. Rev. Lett., arXiv:1304.778

C. Reisswig, R. Haas, C. D. Ott, E. Abdikamalov, P. Mösta, D. Pollney, E. Schnetter, Three- Dimensional General-Relativistic Hydrodynamic Simulations of Binary Neutron Star Coalescence and Stellar Collapse with Multipatch Grids, Phys. Rev. D. 87, 064023

O. Korobkin, E. Abdikamalov, N. Stergioulas, E. Schnetter, B. Zink, S. Rosswog, and C. D. Ott, The runaway instability in general-relativistic accretion disks, Mon. Not. R. Ast. Soc., 431, 349

C. D. Ott, E. Abdikamalov, P. M?̈sta, R. Haas, S. Drasco, E. O'Connor, C. Reisswig, C. Meakin, E. Schnetter, General-Relativistic Simulations of Three-Dimensional Core-Collapse Supernovae, Astrophys. J., 768, 115

C. D. Ott, E. Abdikamalov, E. O'Connor, C. Reisswig, P. Kalmus, S. Drasco, A. Burrows, E. Schnetter, Correlated Gravitational Wave and Neutrino Signals from General Relativistic Rapidly Rotating Iron Core Collapse, Phys. Rev. D., 86, 024026

F. J. Faber, E. Bentivenga, T. Bode, P. Diener, R. Haas, I. Hinder, B. Mundim, C. D. Ott, E. Schnetter, G. Allen, M. Campanelli, P. Laguna, The Einstein Toolkit: A Community Computational Infrastructure for Relativistic Astrophysics, Class. Quantum Grav., 29, 115001

Ovchinnikov , Mikhail

Hagos, S., Z. Feng, S. McFarlane, L. R. Leung, 2013 : Environment and the lifetime of tropical deep convection in a high resolution regional model simulation. J. Atmos. Sci.70(8) :2409-2425.

Khain A., T. Prabha, N. Benmoshe, G. Pandithurai, and M. Ovchinnikov, 2013: The mechanism of first raindrops formation in deep convective clouds. J. Geophys. Res., 118, 9123–9140, doi:10.1002/jgrd.50641.

Ozolins , Vidvuds

1. 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," to appear in Journal of American Chemical Society (2013).

2. L. J. Nelson, G. L. W. Hart, S. Reese, F. Zhou, and V. Ozolins, "Cluster expansion made easy with Bayesian compressive sensing," to appear in Physical Review B (2013).

3. Chia-Hsiu Hsu, Vidvuds Ozolins, and Feng-Chuan Chuang, "First-principles study of Bi and Sb intercalated graphene on SiC(0001) substrate," Surface Science 616, 149-154 (2013). URL: http://dx.doi.org/10.1016/j.susc.2013.06.002.

4. K. J. Michel and V. Ozolins, "Recent advances in the theory of hydrogen storage in complex metal hydrides," MRS Bulletin 38, 462-472 (2013). URL: http://dx.doi.org/10.1557/mrs.2013.130.

5. V. Ozolins, F. Zhou, and M. Asta, "Ruthenia-Based Electrochemical Supercapacitors: Insights from First-Principles Calculations," Accounts of Chemical Research 46, 1804-1093 (2013). URL: http://dx.doi.org/10.1021/ar3002987.

6. X. Lu, D. T. Morelli, Y. Xia, F. Zhou, V. Ozolins, H. Chi, and C. Uher, "High Performance Thermoelectricity in Earth-Abundant Compounds Based on Natural Mineral Tetrahedrites," Advanced Energy Materials 3, 342-348 (2013). URL: http://dx.doi.org/10.1002/aenm.201200650.

7. M. D. Nielsen, V. Ozolins, and J. P. Heremans, "Lone Pair Electrons Minimize Lattice Thermal Conductivity," Energy and Environmental Science 6, 570-578 (2013). URL: http://dx.doi.org/10.1039/c2ee23391f.

8. L. J. Nelson, G. L. W. Hart, F. Zhou, and V. Ozolins, "Compressive sensing as a paradigm for building physics models," Physical Review B 87, 035125 (2013). URL: http://link.aps.org/doi/10.1103/PhysRevB.87.035125.

9. Feng-Chuan Chuang, Chia-Hsiu Hsu, Chia-Yu Chen, Zhi-Quan Huang, Vidvuds Ozolins, Hsin Lin, and Arun Bansil, "Tunable topological electronic structures in Sb(111) bilayers: A first-principles study," Applied Physics Letters 102, 022424 (2013). URL: http://link.aip.org/link/doi/10.1063/1.4776734.

10. D. Do, V. Ozolins, S. D. Mahanti, M.-S. Lee, Y. Zhang, and C. Wolverton, "Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: the role of Sb valency and Cu d levels," Journal of Physics: Condensed Matter 24, 415502 (2012). URL: http://dx.doi.org/10.1088/0953-8984/24/41/415502.

11. Mohamad Hmadeh, Zheng Lu, Zheng Liu, Felipe Gándara, Hiroyasu Furukawa, Shun Wan, Veronica Augustyn, Rui Cheng, Lei Liao, Fei Zhou, Emilie Perre, Vidvuds Ozolins, Xiangfeng Duan, Bruce Dunn, Yasuaki Yamamoto, Osamu Terasaki, and Omar M. Yaghi, "New porous crystals of extended metal-catecholates," Chemistry of Materials 24, 3511 (2012). URL: http://dx.doi.org/10.1021/cm301194a.

Paesani , Francesco

F. Paesani, “Molecular mechanisms of water-mediated proton conduction in MIL-53 metal-organic frameworks”, J. Phys. Chem. C (2013), in press. DOI: 10.1021/jp406163q.

Palsson , Bernhard

O’Brien EJ, Lerman JA, Chang RL, Hyduke DR, Palsson BO. Genome-scale models of metabolism and gene expression extend and refine growth phenotype prediction. Mol. Sys. Biol. Accepted.

Mallory Embree, Harish Nagarajan, Narjes Movahedi, Hamidreza Chitsaz, and Karsten Zengler. Single cell genome and metatranscriptome sequencing reveal metabolic interactions of an alkane-degrading methanogenic community. International Society for Microbial Ecology Journal. Accepted.

Pankin , Alexei

1. R.J. Groebner, C.S. Chang, J.W. Hughes, ..., A.Y. Pankin, and others, Improved understanding of physics processes in pedestal structure, leading to improved predictive capability for ITER, Nucl. Fusion 53, 093024 (2013).

2. 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, Accepted for publication in Phys. Plasmas, 20 (2013).

3. W. Wan, S.E. Parker, Y. Chen, R.J. Groebner, Zheng Yan, A.Y. Pankin, and S.E. Kruger, Global gyrokinetic simulations of the H-mode tokamak edge pedestal, Phys. Plasmas, 20, 055902 (2013).

4. T. Rafiq, A. H. Kritz, J. Weiland, A. Y. Pankin, and L. Luo, Physics basis of Multi-Mode anomalous transport module, Phys. Plasmas, 20 032506 (2013).

Patton , Edward

Roger H. Shaw, Edward G. Patton, & John J. Finnigan, 2013: Coherent Eddy Structures over Plant Canopies, in Coherent Flow Structures at Earth's Surface, edited by Jeremy G. Venditti, James L. Best, Michael Church and Richard J. Hardy. 408 pp. ISBN: 978-1-119-96277-9. http://www.wiley.com/WileyCDA/WileyTitle/productCd-1119962773.html

Pederson , Mark

Possible Bottom Up approach to Optical Metamaterials, XW Sha, EN Economou, DA Papaconstantopoulos, MR Pederson, M. Mehl, and M. Kafesaki, Phys. Rev. B 86, 115404 (2012).

Self-Interaction Correction in Density Functional Theory: The Road Less Traveled, M. R. Pederson and J. P. Perdew, Scientific Highlight of the Month (February 2012 Psi-K Newsletter) J. of Physics Condensed Matter

First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interaction in the Cu3 single- molecule magnet, J.F. Nossa, M.F. Islam, C.M. Canali, and M.R Pederson, Phys. Rev B 085427 (2012).

Density functional-based prediction of a spin-ordered singlet in an unpassivated graphene nanofilm, MR Pederson, Physica Status Solidi, 249 283-291 (2012) DOI:10.1002/pssb.201100796.

Electron transport through molecular junctions, N.A. Zimbovskaya and M.R. Pederson, Physics Reports 509, 1-87 (2011) (Invited Review Article)

Photoelectron spectroscopic and computational studies of the Pt@Pb10 (1) and Pt@Pb12(1/2) anions, A. Grubsic, H.P. Wang, X. Lia, YJ Ko, FS Kocak, MR Pederson, KH Bowen, BW Eichhorn, Proc. Natl Acad of Sci, 108, 14757-14762 (2011).

Penner , Joyce

Xu, L. and J. E. Penner, 2012: Global simulations of nitrate and ammonium aerosols and their radiative effects, Atmos. Chem. Phys., 12, 9479-9504.

Yun, Y., J. E. Penner, and O. Popovicheva, 2013: The effects of hygroscopicity of fossil fuel combustion aerosols on mixed-phase clouds, Atmos. Chem. Phys., 13, 4339-4348.

Myhre, G., B. H. Samset, M. Schulz, Y. Balkanski, S. Bauer4, T. K. Berntsen1, H. Bian5, N. Bellouin, M. Chin, T. Diehl, R. C. Easter, J. Feichter, S. J. Ghan, D. Hauglustaine, T. Iversen, S. Kinne, A. Kirkev? J.-F. Lamarque, G. Lin, X. Liu, M. T. Lund, G. Luo, X. Ma, T. van Noije, J. E. Penner, P. J. Rasch, A. Ruiz, ? Seland, R. B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, P. Wang, Z.Wang, L. Xu, H. Yu, F. Yu, J.-H. Yoon, K. Zhang, H. Zhang, and C. Zhou, 2013: Radiative forcing of the direct aerosol effect from AeroCom Phase II simulations, Atmos. Chem. Phys., 13, 1853?1877.

Samset, B. H., G. Myhre, M. Schulz, Y. Balkanski, S. Bauer, N. Bellouin, T. K. Berntsen, M. Chin, T. Diehl, R. E. Easter, S. J. Ghan, T. Iversen, A. Kirkev? J.-F. Lamarque, G. Lin, J. Penner, ? Seland, R. B. Skeie, P. Stier, T. Takemura, K. Tsigaridis, K. Zhang, 2012: Black carbon vertical profiles strongly affect its radiative forcing uncertainty, Atmos. Chem. Phys., 13, 2423-2434, doi:10.5194/acp-13-2423-2013.

Stier, P., N. A. J. Schutgens, N. Bellouin, H. Bian, O. Boucher, M. Chin, S. Ghan, N. Huneeus, S. Kinne, G. Lin, G. Myhre, J. E. Penner, C. Randles, B. Samset, M. Schulz, H. Yu, and C. Zhou, 2013: Host Model Uncertainties in Aerosol Radiative Forcing Estimates: Results from the AeroCom Prescribed Intercomparison Study, Atmos. Chem. Phys., 13, 3245?3270.

Chen, X., N. Andronova, B. van Leer, J. E. Penner, S.-J. Lin, J. P. Boyd, C. Jablonowski, 2013: A control- volume model o?f the compressible Euler equations with a vertical Lagrangian coordinate, Mon. Weath. Rev., 141, 2526-2544.

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., in press.

Perlmutter , Saul

D. Rubin, et al., "Precision Measurement of The Most Distant Spectroscopically Confirmed Supernova Ia with the Hubble Space Telescope", Astrophysical Journal 763, p. 35 (2013)

Persson , Kristin

1. The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation 1. Jain A., Ong S., Hautier G., Chen W., Richards W.D., Dacek S., Cholia S., Gunter D., Skinner D., Ceder G., Persson K.A. / Applied Physics Letters Materials (2013) * this is an invited paper and also on the journal cover

2. Python Materials Genomics (pymatgen): A Robust, Open-Source Python Library for Materials Analysis Ong S.P, Richard W.D., Jain A., Hautier G., Kocher M., Cholia S., Gunter D., Chevrier V., Persson K., Ceder G. Computational Materials Science (2012)

Persson , Per-Olof

H. Chaurasia, X. Roca, P.-O. Persson, and J. Peraire. A course-to-fine approach for efficient deformation of curved high-order meshes. In Research Notes of the 21st International Meshing Roundtable. Sandia Nat. Lab., 2012.

S. Govindjee and P.-O. Persson. A time-domain discontinuous Galerkin method for mechanical resonator quality factor computations. J. Comput. Phys., 231(19):6380-6392, 2012.

P.-O. Persson. A sparse and high-order accurate line-based discontinuous Galerkin method for unstructured meshes. J. Comput. Phys., 233:414-429, 2013.

Z.J. Wang, K. Fidkowski, R. Abgrall, F. Bassi, D. Caraeni, A. Cary, H. Deconinck, R. Hartmann, K. Hillewaert, H.T. Huynh, N. Kroll, G. May, P.-O. Persson, B. van Leer, and M. Visbal. High-order CFD methods: current status and perspective. Internat. J. Numer. Methods Fluids., 72(8):811-845, 2013.

M. J. Zahr and P.-O. Persson. Performance tuning of Newton-GMRES methods for discontinuous Galerkin discretizations of the Navier-Stokes equations. In 21st AIAA Computational Fluid Dynamics Conference, San Diego, CA, Jun 2013. AIAA- 2013-2685.

D. Willis and P.-O. Persson. Generating LEVs on energetically optimal, flapping wing designs by modulating leading edge angle. In 31st AIAA Applied Aerodynamics Conference, San Diego, CA, Jun 2013. AIAA-2013-2666.

L. Wang and P.-O. Persson. A discontinuous Galerkin method for the Navier-Stokes equations on deforming domains using unstructured moving space-time meshes. In 21st AIAA Computational Fluid Dynamics Conference, San Diego, CA, Jun 2013. AIAA-2013-2833.

P.-O. Persson. Shock capturing for high-order discontinuous Galerkin simulation of transient flow problems. In 21st AIAA Computational Fluid Dynamics Conference, San Diego, CA, Jun 2013. AIAA-2013-3061.

B. Froehle and P.-O. Persson. A high-order implicit-explicit fluid-structure interaction method for flapping flight. In 21st AIAA Computational Fluid Dynamics Conference, San Diego, CA, Jun 2013. AIAA-2013-2690.

B. Froehle and P.-O. Persson. High-order accurate fluid-structure interaction simulation of a tuning fork. Comput. & Fluids, 2013. Accepted for publication.

Petigura , Erik

E. A. Petigura, G. W. Marcy, and A. W. Howard, ``A Plateau in the Planet Population at Twice the Size of Earth,'' Astrophysical Journal, 770, 69 (2013).

Pickett , Warren

1. A. Kaur, E. R. Ylvisaker, D. Lu, T. A. Pham, G. Galli, and W. E. Pickett, Spectral representation analysis of dielectric screening in solids and molecules,Phys. Rev. B 87, 155144 (2013)

Pieper , Steven

'Charge form factor and sum rules of electromagnetic response functions in Carbon-12', A. Lovato, S. Gandolfi, Ralph Butler, J. Carlson, Ewing Lusk, Steven C. Pieper, R. Schiavilla, Physical Review Letters 111, 092501, 2013.

`Computational Nuclear Quantum Many-Body Problem: The UNEDF Project', 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, Computer Physics Communicatiion 184, 2235 (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 Journal-ref: Phys. Rev. Lett. 111, 032501 (2013).

`Properties of trapped neutrons interacting with realistic nuclear Hamiltonians' Pieter Maris, James P. Vary, S. Gandolfi, J. Carlson, Steven C. Pieper, Physical Review C87, 054318 (2013).

'Quantum Monte Carlo approaches to nuclear and atomic physics', J. Carlson, Stefano Gandolfi, Alexandros Gezerlis, Prog. Theor. Exp. Phys. 2012, 01A209.

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

'Halo Modification of a Supernova Neutronization Neutrino Burst'. John F. Cherry, J. Carlson, Alexander Friedland, George M. Fuller, Alexey Vlasenko, Phys. Rev. D87, 085037 (2013).

Pierpont , Aaron

1. Ho, Ming-Hsun; Raugei, Simone; Rousseau, Roger; Dupuis, Michel; Bullock, R. Morris, Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts J. Chem. Theory. Comput. 2013, 9, 3505

2. Stewart, Michael P.; Ho, Ming�Hsun; Wiese, Stefan; Lindstrom, Mary L.; Thogerson, Colleen E.; Raugei, Simone; Bullock, R. Morris; Helm, Monte L., High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine J. Am. Chem. Soc., 2013, 135, 6033 (Cover Article)

3. Heiden, Zachariah M.; Chen, Shentan; Mock, Michael T.; Dougherty, William G.; Kassel, W. Scott; Rousseau, Roger; Bullock, R. Morris, Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendent Amine Inorg. Chem., 2013, 52, 4026

4. Mock, Michael T.; Chen, Shentan; O’Hagan, Molly; Rousseau, Roger; Dougherty, William G.; Kassel, W. Scott; Bullock, R. Morris, Dinitrogen Reduction by a Chromium(0) Complex Supported by a 16-Membered Phosphorus Macrocycle J. Am. Chem. Soc., 2013, 135, 11493

5. Matson, Benjamin J.; Carver, Colin T.; Von Ruden, Amber; Yang, Jenny Y.; Raugei, Simone; Mayer, James, Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water M. Commun. Chem., 2012, 48, 11100

Pindzola , Michael

M. S. Pindzola, S. A. Abdel-Naby, J. Colgan, and A. Dorn, Pentuple energy and angle differential cross sections for the electron-impact double ionization of He, Journal of Physics B 45, 215208 (November 2012)

S. A. Abdel-Naby, C. P. Ballance, T. G. Lee, S. D. Loch, and M. S. Pindzola, Electron-impact ionization of the C atom, Physical Review A 87, 022708 (February 2013)

C. P. Ballance, S. D. Loch, M. S. Pindzola, and D. C. Griffin, Electron-impact excitation and ionization of W+3 for the determination of tungsten influx in a fusion plasma, Journal of Physics B 46, 055202 (March 2013)

J. M. Munoz-Burgos, K. H. Burrell, W. H. 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 (August 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)

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, xxxxxx (September 2013)

Pleim , Jonathan

Xing, J., Pleim, J., Mathur, R., Pouliot, G., Hogrefe, C., Gan, C.-M., and Wei, C.: Historical gaseous and primary aerosol emissions in the United States from 1990 to 2010, Atmos. Chem. Phys., 13, 7531-7549, doi:10.5194/acp-13-7531-2013, 2013

Plewa , Tomasz

Modica, F., Plewa, T., Zhiglo, A., 2013, The Braginskii model of the Rayleigh- Taylor instability. I. Effects of self-generated magnetic fields and thermal conduction in two dimensions, High Energy Density Physics, in press.

Ponomareva , Inna

1. Kevin McCash, A. Srikanth, I. Ponomareva, '' Competing polarization reversal mechanisms in ferroelectric nanowires'', Phys. Rev. B 86, 214108 (2012);

2. 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, 41 (2013);

3. Qingteng Zhang and I. Ponomareva, '' Depolarizing field in temperature-graded ferroelectrics from atomistic viewpoint ", New J. Phys. 15, 043022 (2013);

4. S. Lisenkov, B. K. Mani, C.-M. Chang, J. Almand, and I. Ponomareva, '' Multicaloric effect in ferroelectric PbTiO3 from first principles'', Phys. Rev. B 87, 224101 (2013);

5. B. K. Mani, C.-M. Chang, and I. Ponomareva, '' Atomistic study of soft-mode dynamics in PbTiO3'', Phys. Rev. B 88, 064306 (2013);

Poon , Alan

1. A Search for Astrophysical Burst Signals at the Sudbury Neutrino Observatory B. Aharmim et al. (SNO Collaboration) arXiv:1309.0910

2. Combined Analysis of all Three Phases of Solar Neutrino Data from the Sudbury Neutrino Observatory B. Aharmim et al. (SNO Collaboration), Phys.Rev. C88 (2013)

3. Measurement of the νe and Total 8B Solar Neutrino Fluxes with the Sudbury Neutrino Observatory Phase-III Data Set B. Aharmim et al. (SNO Collaboration), Phys.Rev. C87 (2013) 015502

Porter , R. Jeff

ALICE Collaboration, "Long-range angular correlations of π, K and p in p–Pb collisions at sqrt(s_NN) = 5.02 TeV", Physic Lett. B, In press, http://www.sciencedirect.com/science/article/pii/S0370269313006503#

ALICE Collaboration, "Mid-rapidity anti-baryon to baryon ratios in pp collisions at sqrt(s) = 0.9, 2.76 and 7 TeV measured by ALICE",Eur. Phys. J. C (2013) 73: 2496 http://link.springer.com/article/10.1140%2Fepjc%2Fs10052-013-2496-5#page-1

ALICE Collaboration, "Measurement of inelastic, single and double diffraction cross sections in proton-proton collisions at LHC with ALICE ",The European Physical Journal C June 2013, 73:2456 http://link.springer.com/article/10.1140/epjc/s10052-013-2456-0

ALICE Collaboration, "Charge correlations using the balance function in Pb–Pb collisions at √sNN = 2.76 TeV",Physics Letters B Volume 723, Issues 4–5, Pages 267–279 http://www.sciencedirect.com/science/article/pii/S0370269313004085

ALICE Collaboration, "Measurement of the inclusive differential jet cross section for pp collisions at √s=2.76 TeV ", Physics Letters B, Volume 722, Issues 4–5, 24 May 2013, Pages 262-272 http://www.sciencedirect.com/science/article/pii/S0370269313003055

ALICE Collaboration, "Net-Charge Fluctuations in Pb-Pb collisions at $\sqrt{s_{NN}}= 2.76$~TeV ", Phys. Rev. Lett. 110, 152301 (2013) http://prl.aps.org/pdf/PRL/v110/i15/e152301

ALICE Collaboration, "Measurement of electrons from beauty hadron decays in pp collisions at √s = 7 TeV ",Physics Letters B 721 (2013) 13–23 http://dx.doi.org/10.1016/j.physletb.2013.01.069

ALICE Collaboration, "Charged kaon femtoscopic correlations in pp collisions at sqrt{s}=7 TeV. ",Phys. Rev. D 87, 052016 (2013) http://prd.aps.org/abstract/PRD/v87/i5/e052016

ALICE Collaboration, "Centrality Dependence of Charged Particle Production at Large Transverse Momentum in Pb$-$Pb Collisions at $\sqrt{s_{NN}}=2.76$ TeV. ",Physics Letters B 720 (2013), pp. 52-62 http://dx.doi.org/10.1016/j.physletb.2013.01.051

ALICE Collaboration, "Transverse Momentum Distribution and Nuclear Modification Factor of Charged Particles in p-Pb Collisions at sqrt(s_NN) = 5.02 TeV ",Phys. Rev. Lett. 110, 082302 (2013) http://prl.aps.org/abstract/PRL/v110/i8/e082302

ALICE Collaboration, "Anisotropic flow of charged hadrons, pions and (anti-)protons measured at high transverse momentum in Pb-Pb collisions at \sqrt(s_NN)=2.76 TeV ",Physics Letters B 719 (2013) 18–28 http://www.sciencedirect.com/science/article/pii/S037026931300004X

ALICE Collaboration, "Pseudorapidity density of charged particles in p-Pb collisions at sqrt(s) = 5.02 TeV ",Phys. Rev. Lett. 110, 032301 (2013) http://prl.aps.org/abstract/PRL/v110/i3/e032301

ALICE Collaboration, "Long-range angular correlations on the near and away side in p--Pb collisions at sqrt(s) = 5.02 TeV ",Physics Letters B 719 (2013), pp. 29-41 http://www.sciencedirect.com/science/article/pii/S037026931300035X

ALICE Collaboration, "Charge separation relative to the reaction plane in Pb--Pb collisions at $\sqrt{s_{NN}}= 2.76$~TeV ",Phys.Rev.Lett. 110 (2013) 012301 http://prl.aps.org/abstract/PRL/v110/i1/e012301

STAR Collaboration, ?System Size Dependence of Transverse Momentum Correlations at RHIC?, Phys. Rev. C 87 (2013) 64902 http://link.aps.org/abstract/PRC/V87/P064902 STAR Collaboration, ?Third Harmonic Flow of Charged Particles in Au+Au Collisions at $\sqrt{s_{NN}}$ = 200 GeV ?,Phys. Rev. C 88 (2013) 14904 http://link.aps.org/abstract/PRC/V88/P014904

STAR Collaboration, ?Observation of an energy-dependent difference in elliptic flow between particles and antiparticles in relativistic heavy ion collisions?, Phys. Rev. Lett. 110 (2013) 142301 http://link.aps.org/abstract/PRL/V110/P142301

STAR Collaboration, ?Elliptic flow of identified hadrons in Au+Au collisions at $\sqrt{s_{NN}}=$ 7.7--62.4 GeV ?, Phys. Rev. C 88 (2013) 14902 http://link.aps.org/abstract/PRC/V88/P014902

STAR Collaboration, ?Measurement of J/psi Azimuthal Anisotropy in Au+Au Collisions at sqrt{s_NN} = 200 GeV ?, Phys. Rev. Lett. 111 (2013) 52301 http://link.aps.org/abstract/PRL/V111/P052301

STAR Collaboration, ?Studies of di-jets in Au+Au collisions using angular correlations with respect to back-to-back leading hadrons ?, Phys. Rev. C 87 (2013) 44903 http://link.aps.org/abstract/PRC/V87/P044903

STAR Collaboration, ?J/$\psi$ production at high transverse momenta in p+p and Au+Au collisions at sqrt(s_{NN}) = 200 GeV?, Phys. Lett. B 722 (2013) 55 http://dx.doi.org/10.1016/j.physletb.2013.04.010

STAR Collaboration, ? Inclusive charged hadron elliptic flow in Au + Au collisions at $\sqrt{s_{NN}}$ = 7.7 - 39 GeV ?, Phys. Rev. C 86 (2012) 54908 http://link.aps.org/abstract/PRC/V86/P054908

Pratt, (Larry) Lawrence

Lawrence M. Pratt, Binh Khanh Mai, B. Ramu Ramachandran Carbenoid Alkene Insertion Reactions of Oxiranyllithium J. Org. Chem. 2012, 77, 8605-8614

Prendergast , David

1. Tod A Pascal, Urike Boesenberg, Robert Kostecki, Thomas J. Richardson, Tsu-Chien Weng, Dimosthenis Sokaras, Dennis Nordlund, Eamon McDermott, Alexander Moewes, Jordi Cabana, and David Prendergast, "Finite temperature effects on the X-ray absorption spectra of lithium compounds: first-principles interpretation of X-ray Raman measurements" Journal of Chemical Physics (in revision)

2. Ioannis Zegkinoglou, Maria-Eleni Ragoussi, C. D. Pemmaraju , Phillip S. Johnson, David F. Pickup, Jose Enrique Ortega, David Prendergast, Gema de la Torre, and F. J. Himpsel, "Spectroscopy of Donor−π– Acceptor Porphyrins for Dye-Sensitized Solar Cells", Journal of Physical Chemistry C 2013, 117 (26), pp 13357–13364

3. Peng Jiang, David Prendergast, Ferenc Borondics, Soeren Porsgaard, Lisandro Giovanetti, Elzbieta Pach, John Newberg, Hendrik Bluhm, Flemming Besenbacher, and Miquel Salmeron, "Experimental and theoretical investigation of the electronic structure of Cu2O and CuO thin films on Cu(110) using x-ray photoelectron and absorption spectroscopy", J. Chem. Phys. 138, 024704 (2013).

Primack , Joel

Guillermo Barro et al. 2013, CANDELS: The Progenitors of Compact Quiescent Galaxies at z ~ 2, ApJ, 765, 104

Tobias Goerdt, Avishai Dekel, Amiel Sternberg, Orly Gnat, Daniel Ceverino 2012, Detectability of cold streams into high-redshift galaxies by absorption lines, MNRAS, 424, 2292

Daniel Ceverino, Avishai Dekel, Nir Mandelker, Frederic Bournaud, Andreas Burkert, Reinhard Genzel, Joel Primack 2012, Rotational support of giant clumps in high-z disc galaxies, MNRAS, 420, 3490

Gregory Novak, Patrik Jonsson, Joel R. Primack, T. J. Cox, Avishai Dekel 2012, On galaxies and homology, MNRAS, 424, 635

Susan Kassin, Julien Devriendt, S. Michael Fall, Roelof S. de Jong, Brandon Allgood, Joel R. Primack 2012, The radius of baryonic collapse in disk galaxy formation, MNRAS 424, 502

Proffen , Thomas

A. Podlesnyak, G. Ehlers, H. Cao, M. Matsuda, M. Frontzek, O. Zaharko, V. A. Kazantsev, A. F. Gubkin, and N. V. Baranov, Temperature-driven phase transformation in Y3Co: Neutron scattering and first-principles studies, Phys. Rev. B, 88:024117, 2013.

Punjabi , Alkesh

1. The strongest magnetic barrier in the DIII-D tokamak and comparison with the ASDEX UG, H. Ali and A. Punjabi, Radiation Effects and Defects in Solids: Incorporating Plasma Science and Plasma Technology, (14 pages), http://dx.doi.org/10.1080/10420150.2013.771356

2. Magnetic footprints from low mn and noise and error in the DIII-D, A. Punjabi and H. Ali, Accepted for publication, July 2013, Radiation Effects and Defects in Solids: Incorporating Plasma Science and Plasma Technology

Puzyrev , Yevgeniy

M. P. Prange, M. P. Oxley, M. Varela, S. J. Pennycook, and S. T. Pantelides, �Simulation of Spatially- Resolved Electron Energy Loss Near-Edge Structure for Scanning Transmission Electron Microscopy,� Phys. Rev. Lett., 109, 246101, 2012

J. Lee, W. Zhou, S. J. Pennycook, J.-C. Idrobo, and S. T. Pantelides, �Direct visualization of reversible dynamics in a Si6 magic cluster in graphene pores,� Nat .Commun., vol. 4 1650, doi:10.1038/ncomms2671, 2013

X. Shen, E. A. Hern�ndez- Pagan, W. Zhou, Y. S. Puzyrev, J.-C. Idrobo, J. E. Macdonald, S. J. Pennycook, and S. T. Pantelides , �Interlaced crystals: Perfect Bravais lattices with interlaced chemical order revealed by real-space crystallography� by is under review in Nature Materials.

Rak , Zsolt

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).

Zsolt Rak, Rodney C. Ewing, and Udo Becker, Hydroxylation induced surface stability in AnO2 (An=U, Np, Pu), from first-principle, Surface Science 608, 180 (2013).

Ram , Abhay

(1) A. Bader, R. S. Granetz, R. R. Parker, P. T. Bonoli, I. H. Hutchinson, J. Sears, and S. J. Wukitch, 'Experimental Measurements of ICRF Minority-heated Fast-Ion Distributions on Alcator C-Mod', Nuclear Fusion 52, 094019 (2012).

(2) M. Choi, D. Green, W. W. Heidbrink, R. W. Harvey, D. Liu, V. S. Chan, L. A. Berry, E. F. Jaeger, L. L. Lao, R. I. Pinsker, M. Podesta, D. N. Smithe, J. M. Park, and P. Bonoli, RF SciDAC, and SWIM Team, 'Iterated finite-orbit Monte Carlo simulations with full-wave fields for modeling tokamak', Physics Plasmas 17, 056102 (2010).

(3) H. Kohno, J. R. Myra, and D. A. D'Ippolito, 'Numerical analysis of radio-frequency sheath-plasma interactions in the ion cyclotron range of frequencies', Physics of Plasmas 19, 012508 (2012).

(4) H. Kohno, J. R. Myra, and D. A. D'Ippolito, 'A finite element procedure for radio-frequency sheath-plasma interactions in the ion cyclotron range of frequencies', Computer Physics Communications 183, 2116 (2012).

(5) N. Tsujii, M. Porkolab, P. T. Bonoli, Y. Lin, J. C. Wright, S. J. Wukitch, E. F. Jaeger, D. L. Green, and R. W. Harvey, 'Measurements of ion cyclotron range of frequencies mode converted wave intensity with phase contrast imaging in Alcator C-Mod and comparison with full-wave simulations', Physics of Plasmas 19, 082508 (2012).

(6) G. M. Wallace, I. C. Faust, O. Meneghini, R. R. Parker, S. Shiraiwa, S. G. Baek, P. T. Bonoli, A. E. Hubbard, J. W. Hughes, B. L. LaBombard, C. Lau, Y. Ma, M. L. Reinke, J. L. Terry, D. G. Whyte, J. C. Wright, S. J. Wukitch, R. W. Harvey, A. E. Schmidt, A. P. Smirnov, and J. R. Wilson, 'Lower hybrid current drive at high density in the multi-pass regime', The Physics of Plasmas 19, 062505 (2012).

(7) A. Lï, J. Egedal, O. Ohia, W. Daughton, H. Karimabadi, and V.S. Lukin, 'Regimes of the Electron Diffusion Region in Magnetic Reconnection', Phys. Rev. Lett. 110, 135004(2013).

(8) J. W. Hughes, P. B. Snyder, J. R. Walk, E. M. Davis, A. Diallo, et al., 'Pedestal structure and stability in H-mode and I-mode: a comparative study on Alcator C-Mod', Nucl. Fusion 53 043016, (2013).

(9) M. Barnes, F. I. Parra, J. P. Lee, E. A. Belli, M. F. F. Nave, and A. E. White, Phys. Rev. Lett. 111, 055005 (2013).

(10) N. Howard, A. White, M. Greenwald, M.L. Reinke, J. Walk, C. Holland, J. Candy, and T. Görler, In- vestigation of the transport shortfall in Alcator C-Mod L-mode plasmas, Phys. Plasmas 20, 032510 (2013)

(11) N.Howard, M.Greenwald, D.Mikkelsen, M.Reinke, A.White, D.Ernst, Y.Podpaly, J.Candy, Quantitative Comparison of Experimental Impurity Transport with Nonlinear Gyrokinetic Simulation in an Alcator C-Mod L-mode Plasma, Nucl. Fusion 52, 063002 (2012).

(12) N. Howard, M. Greenwald, D. Mikkelsen, A. White, M. Reinke, D. Ernst, Y. Podpaly, J. Candy, Mea- surement of plasma current dependent changes in impurity transport and comparison with nonlin- ear gyrokinetic simulation, Phys. Plasmas 19, 056110 (2012). Invited talk, 53rd APS/DPP Meeting, Salt Lake City, Utah, 2011.

(13) M. Landreman and D.R. Ernst, Local and global Fokker-Planck neoclassical calculations showing flow and bootstrap current modification in a pedestal, Plasma Phys. Control. Fusion 54 115006 (2012).

(14) M.Landreman and D.R.Ernst, New velocity-space discretization for continuum kinetic calculations and Fokker-Planck collisions, J. Comput. Phys. 243 130 (2013).

Ramachandran , Bala

G. L. Gutsev, C. A. Weatherford, P. Jena, E. Johnson, B. R. Ramachandran, �Structure and Properties of Fen, Fen-, and Fen+ Clusters, n = 7 � 20�. J. Phys. Chem. A 116, 10218-10228 (2012). DOI: 10.1021/jp307284v.

G. L. Gutsev, C. A. Weatherford, P. Jena, B. R. Ramachandran, �Competition between surface chemisorption and cage formation in Fe12O12 clusters,� Chem. Phys. Lett. 556, 211-216 (2013). DOI: 10.1016/j.cplett.2012.11.054. .

L. Gutsev, C. A. Weatherford, K. G. Belay, B. R. Ramachandran, �An all- electron density functional theory study on the structure and properties of the neutral and singly charged M12 and M13 clusters: M=Sc�Zn,� J. Chem. Phys. 138, 164303 (2013). DOI: 10.1063/1.4799917.

L. M. Pratt, B. K. Mai, and B. R. Ramachandran, “Carbenoid Alkene Insertion Reactions of Oxiranyllithiums” J. Org. Chem. 77, 8605-8614 (2012). DOI: 10.1021/jo301550y. B. R. Ramachandran, S. Waithe, and L. M. Pratt. "Rearrangement reactions of Lithiated Oxiranes," J. Org. Chem. (accepted; 2013).

Ramakrishnan , Parthasarathi

Ning Sun, Hanbin Liu, Noppadon Sathitsuksanoh, Vitalie Stavila, Manali Sawant, Anaise Bonito, Kim Tran, Anthe George, Kenneth L Sale, Seema Singh, Blake A Simmons and Bradley M Holmes. Production and Extraction of Sugars from Switchgrass Hydrolyzed in Ionic Liquids, Biotechnology for Biofuels, 2013, 6:39.

Randall , David

Konor, C. S., 2013: Design of a Dynamical Core Based on the Nonhydrostatic “Unified System” of Equations. Mon. Wea. Rev., in press.

DeMott, C. A., C. Stan, and D. A. Randall, 2013: Northward Propagation Mechanisms of the Boreal Summer Intraseasonal Oscillation in the ERA-Interim Reanalysis and SP-CCSM. J. Climate, 26, 1973–1992.

Heikes, R. P., D. A. Randall, and C. S. Konor, 2013: Optimized icosahedral grids: Performance of finite-difference operators and multigrid solver. Mon. Wea. Rev. (in press).

Randall, D. A., C. DeMott, C. Stan, M. Khairoutdinov, J. Benedict, R. McCrary, and K. Thayer- Calder, 2013: Simulations of the tropical general circulation with a multiscale global model. Submitted for publication in the Yanai Memorial Volume AMS

Randall, D. A., 2013: On beyond deadlock. Submitted to Geophys. Res. Lett.

Rappe , Andrew

1. I. Grinberg, D. V. West, M. Torres, G. Gou, D. M. Stein, L. Wu, G. Chen, E. M. Gallo, A. Akbashev, P. K. Davies, J. E. Spanier, and A. M. Rappe, "Perovskite Oxides for Visible Light Photoferroelectrics and Photovoltaics", Nature, to be published.

2. J. M. P. Martirez, E. H. Morales, W. A. Al-Saidi, D. A. Bonnell, and A. M. Rappe, "Atomic and Electronic Structure of the BaTiO3(001) (rt5xrt5 R 26.6 degree) Surface Reconstruction", Phys. Rev. Lett. 109, 256802 (1-5) (2012).

3. C.-W. Lee, Z. K. Goldsmith, S. Kim, J. Bennett, A. M. Rappe, "Predicting reaction mechanisms of self-regenerative catalysts from ab initio Ellingham diagrams", under review.

2. 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)

3. S. M. Young, F. Zheng, and A. M. Rappe, "First-Principles Calculation of the Bulk Photovoltaic Effect in Bismuth Ferrite", Phys. Rev. Lett. 109, 236601 (2012).

4. S. M. Young and A. M. Rappe, "First Principles Calculation of the Shift Current Photovoltaic Effect in Ferroelectrics", Phys. Rev. Lett. 109, 116601 (2012)

5. F. Zheng, S M. Young and A. M. Rappe, "First-principles materials design of high-performing bulk photovoltaics with the LiNbO3 structure", to be submitted.

Rasch , Philip

1. Ganguly, D., P. J. Rasch, H. Wang, and J.-H. Yoon, 2012: Climate response of the South Asian monsoon system to anthropogenic aerosols, J. Geophys. Res., 117, D13209, doi:10.1029/2012JD017508.

2. Ganguly, D., et al, 2012: Fast and slow response of the South Asian monsoon system to anthropogenic aerosols. Geophysical Research Letter, 39, L18804, doi:10.1029/2012GL053043

3. Ghan, S. J., X. Liu, R. C. Easter, R. Zaveri, P. J. Rasch, J.-H. Yoon, B. Eaton, 2012: Toward a minimal representation of Aerosol direct, semi-direct, and indirect effects: comparative decomposition, J. Climate, 25, 6461-6476, doi:10.1175/JCLI-D-11-00650.1

4. Hurrell J, et al. 2013. "The Community Earth System Model: A Framework for Collaborative Research.", Bull. Am. Met. Soc, in print, doi:10.1175/BAMS-D-12-00121.1

5. Vinoj, V., et al; 2013: A dusty west asian link to indian summer monsoon rainfall; revised for Nature Geosciences;

6. Wang H, et al, . 2013. "Sensitivity of Remote Aerosol Distributions to Representation of Cloud-Aerosol Interactions in a Global Climate Model." Geoscientific Model Development 6(3):765-782. doi:10.5194/gmd-6-765-2013

7. S.-Y. Wang, L’Heureux, M., and J.-H. Yoon, 2013: Is global warming changing ENSO precursors in the Western North Pacific Ocean, J. Climate., in print doi: 10.1175/JCLI-D-12-00360.1

8. Rosenfeld, D., H. Wang, and P. J. Rasch; 2012: The roles of cloud drop effective radius and LWP in determining rain properties in marine stratocumulus; Geophys. Res. Lett.; doi: 2012GL052028.

9. Wang, M., Ghan, S., Ovchinnikov, M., Liu, X., Easter, R., Kassianov, E., Qian, Y., and Morrison, H., 2011: Aerosol indirect effects in a multi-scale aerosol-climate model PNNL-MMF, Atmos. Chem. Phys., 11, 5431-5455, doi:10.5194/acp-11-5431-2011.

10. Myhre, G. et al, 2013: Radiative forcing of the direct aerosol effect from AeroCom Phase II Simul, Atmos. Chem. Phys., 13, 1853-1877, doi:10.5194/acp-13-1853-2013

11. Shindell, D. T. et al, 2013: Radiative forcing in the ACCMIP historical and future climate simulations, Atmos. Chem. Phy., 13, 2939-2974, doi:10.5194/acp-13-2939-2013.

12. Lee, Y. H., et al, 2013: Evaluation of preindustrial to present-day black carbon and its albedo forcing from ACCMIP (Atmospheric Chemistry and Climate Model Intercomparison Project), Atmos. Chem. Phys., 13(5), 2607-2634. Doi:10.5194/acp-13-2607-2013.

13. Yang, B., et al, Uncertainty quantification and parameter tuning in the CAM5 Zhang-McFarlane convection scheme and impact of improved convection on the global circulation and climate, J. Geophys. Res., 118, doi:10.1029/2012JD018

Rashkeev , Sergey

1. R. Merkle, Yu. Mastrikov, E. Kotomin, M. Kuklja, J. Maier, First Principles Calculations of Oxygen Vacancy formation and migration in Ba_(1-x)Sr_xCo_(1-y)Fe_yO_(3-delta) perovskites, Journal of the Electrochemical Society, 159 (2), B219-B226 (2012).

2. R.V. Tsyshevskiy, O. Sharia, M.M. Kuklja, Effect of impurities on optical properties of Pentaerythritol Teranitrate, AIP Conf. Proc. 1426, 1183-1186 (2012).

3. Onise Sharia, Maija M. Kuklja, Comparative analysis of decomposition reactions in gaseous and crystalline β-HMX, AIP Conf. Proc. 1426, 1223-1226 (2012).

4. O. Sharia, M.M.Kuklja, Surface-Enhanced Decomposition Kinetics of Molecular Materials Illustrated with Cyclotetramethylene-Tetranitramine, J. Phys. Chem. C 2012, 116 (20) 11077-11081.

5. O. Sharia, M.M.Kuklja, Rapid materials degradation induced by surfaces and voids: ab initio modeling of beta-octatetramethylene tetranitramine, J. Am. Chem. Soc. 2012, 134, 11815-11820.

6. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, The Intrinsic Defects, Disordering, and Structural Stability of BaxSr1-xCoyFe1-yO(3-δ) Perovskite Solid Solutions, J. Phys. Chem. C 2012, 116, 18605−18611.

7. Edward D. Aluker, Alexander G. Krechetov, Anatoliy Y. Mitrofanov, Anton S. Zverev, and Maija M. Kuklja, Applicability and limitations of the thermal mechanism of laser initiation of energetic materials, J. Phys. Chem. C 2012, 116, 24482−24486.

8. Yu. A. Mastrikov, R. Merkle, E. A. Kotomin, M. M. Kuklja, J. Maier, Formation and migration of oxygen vacancies in La1-xSrxCo1-yFeyO(3-delta)perovskites: insight from ab initio calculations and comparison with Ba1-xSrxCo1-yFeyO3, Phys. Chem. Chem. Phys., 2013, 15, 911--918.

9. M.M. Kuklja, Yu. Mastrikov, B. Jansang, and E.A. Kotomin, First principles calculations of (Ba,Sr)(Co,Fe)O(3-delta) structural stability, Solid State Ionics, 2013, 230, 21–26 .

10. M.M.Kuklja, E. A. Kotomin, R. Merkle, Yu. A. Mastrikov, J. Maier, Combined theoretical and experimental analysis of processes determining cathode performance in solid oxide fuel cells, Invited perspective, Phys. Chem. Chem. Phys., 2013, 15, 5443-5471.

11. O. Sharia, R.Tsyshevsky, M.M.Kuklja, Surface-accelerated decomposition chemistry of delta-HMX, J. Phys. Chem. Lett., 2013, 4, pp 730–734.

12. R.Tsyshevsky, M. M. Kuklja, Decomposition Mechanisms and Kinetics of Novel Energetic Molecules BNFF-1 and ANFF-1: Quantum-chemical Modeling, invited paper for Molecules. Special Issue: Computational Chemistry, 2013, 18(7), 8500-8517.

14. R.Tsyshevsky, O. Sharia, M. Kuklja, Decomposition mechanisms of PETN (to appear in Journal of Physical Chemistry C, 2013).

15. Michael V. Glazoff, Sergey N. Rashkeev, Akira Tokuhiro, Piyush Sabharwall. Oxidation and Hydrogen Uptake in Zirconium, Zircaloy-2 and Zircaloy-4: Computational Thermodynamics and Ab Initio Calculations (to appear in Journal of Nuclear Materials, 2013).

16. Michael V. Glazoff, Sergey N. Rashkeev, Akira Tokuhiro. Ultra-High Temperature Steam Corrosion of Complex Silicates for Nuclear Applications: A Computational Study (to appear in Journal of Nuclear Materials, 2013).

17. 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, 4450-4458 (2013).

18. Sergey N. Rashkeev and Michael V. Glazoff. Atomic-Scale Mechanisms of Oxygen Electrode Delamination in Solid Oxide Electrolyzer Cells. International Journal of Hydrogen Energy 37, 1280-1291 (2012).

Rattner , Alexander

Rattner, A.S., Garimella. S. Simple mechanistically consistent formulation for volume-of-fluid based computations of condensing flows. Proceedings of the International Mechanical Engineering Congress and Exposition, San Diego, CA, November 2013.

Rauchwerger , Lawrence

C.\ Oancea and L.\ Rauchwerger, ``Logical Inference Techniques for Loop Parallelization'', {\em Proc. of the ACM SIGPLAN Conf. Programming Language Design and Implementation (PLDI)}, Beijing, P.R. China, June 2012.

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

W.\ Daryl Hawkins, Timmie Smith, Michael P.\ Adams, Lawrence Rauchwerger, Nancy Amato, Marvin L.\ Adams, ``Efficient Massively Parallel Transport Sweeps,'' in {\em Trans.\ Amer.\ Nucl.\ Soc.}, {\bf 107}, 2012, pp.\ 477--481.

Harshvardhan, Adam Fidel, Nancy M.\ Amato, and Lawrence Rauchwerger, ``The STAPL Parallel Graph Library,'' in Proc.\ 24th International Workshop on Languages and Compilers for Parallel Computing (LCPC), Tokyo, Japan, October 2012.

Reed , Evan

Duerloo, K.-A. N., Reed, E. J., Flexural Electromechanical Coupling: a Nanoscale Emergent Property of Boron Nitride Bilayers. Nano Letters, 13, 1681-1686, doi:10.1021/nl4001635 (2013).

Ong, M. T., Duerloo, K.-A. N., Reed, E. J., The Effect of Hydrogen and Fluorine Coadsorption on the Piezoelectric Properties of Graphene. Journal of Physical Chemistry C, 117, 3615-3620, doi:10.1021/jp3112759 (2013).

Duerloo, K.-A. N., Ong, M. T., Reed, E. J., Intrinsic Piezoelectricity in Two-Dimensional Materials. Journal of Physical Chemistry Letters, 3, 2871–2876, doi:10.1021/jz3012436 (2012).

K.-A. N. Duerloo, M. T. Ong, and E. J. Reed, “Piezoelectricity in Monolayers and Bilayers of Inorganic Two-Dimension Crystals,” Mater. Res. Soc. Symp. Proc. Vol. 1556, DOI: 10.1557/opl.2013.760, 2013.

L. A. Pellouchoud and E. J. Reed, “Optical Characterization of Shock-Induced Chemistry in the Explosive Nitromethane using DFT and Time-Dependent DFT,” Mater. Res. Soc. Symp. Proc. Vol. 1582, DOI: 10.1557/opl.2013.881, 2013.

Rehr , John

F.D. Vila, J.J. Rehr, S.D. Kelly, S.R. Bare, "Operando Effects on the Structure and Dynamics of PtnSnm/g-Al2O3 from ab initio Molecular Dynamics and X-ray Absorption Spectra", J. Phys. Chem. C 117 (2013) 12446.

T.X. Carroll, M.G. Zahl, K.J. Borve, L.J. Saethre, P. Decleva, A. Ponzi, J.J Kas, F.D. Vila, J.J Rehr, T.D. Thomas, "Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne", J. Chem. Phys 138 (2013) 234310.

N. Martensson, J. Soderstrom, S. Svensson, O. Travnikova, M. Patanen, C. Miron, L.J. Saethre, K.J. Borve, T.D. Thomas, J.J. Kas, F.D. Vila, J.J. Rehr, "On the relation between X-ray Photoelectron Spectroscopy and XAFS", J. of Phys.: Conf. Series 430 (2013) 012131.

J. Vinson, J.J. Rehr, "Ab initio Bethe-Salpeter calculations of the x-ray absorption spectra of transition metals at the L-shell edges", Phys. Rev. B 86 (2012) 195135.

I.G. Goldberg, F.D. Vila, T. Jach, "Surface Effects on the Crystallization of Cyclo-1, 3, 5-trimethylene-2, 4, 6-trinitramine (RDX) and the Consequences for its NK X-ray Emission Spectrum", J. Phys. Chem A 116 (2012) 9897.

A.J. Lee, F.D. Vila, J.J. Rehr, "Local time-correlation approach for calculations of x-ray spectra", Phys. Rev. B 86 (2012) 115107.

Reichler , Thomas

Staten, P. W., and T. Reichler (2013): On the ratio between shifts in the eddy-driven jet and the Hadley cell edge Clim. Dyn., (accepted).

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., DOI: 10.1002/jgrd.50125.

Stevens, B., M. Giorgetta, M. Esch, T. Mauritsen, T. Crueger, S. Rast, M. Salzmann, H. Schmidt, J. Bader, K. Block, R. Brokopf, I. Fast, S. Kinne, L. Kornblueh, U. Lohmann, R. Pincus, T. Reichler, and E. Roeckner (2013): The Atmospheric Component of the MPI-M Earth System Model: ECHAM6 J. Adv. Model. Earth Syst. (JAMES) DOI: 10.1002/jame.20015.

Reichler, T., J. Kim, E. Manzini, and J. Kroeger (2012): A stratospheric connection to Atlantic climate variability Nature Geos., 783-787, doi: 10.1038/ngeo1586.

Rempe , Susan

Jiao, D; and SB Rempe. 2012. Combined DFT and continuum calculations of pKa in carbonic anhydrase. Biochem. 51:5979-89.

Risbud , Sumedh

Risbud, S. R., Luo, M., Frechette, J., and Drazer, G. (2013). Analysis of the trajectory of a sphere moving through a geometric constriction. Physics of Fluids, 25, 062001.

Rodero , Ivan

M. Parashar, M. Abdelbaky, I. Rodero, A. Devarakonda*, "Cloud Paradigms and Practices for Computational and Data-Enabled Science and Engineering", Computing in Science and Engineering, 12 June 2013. IEEE computer Society Digital Library. IEEE Computer Society, <http://doi.ieeecomputersociety.org/10.1109/MCSE.2013.49>

Xin Qi, Fuyong Xing, Meghana Ghadge, Ivan Rodero, Moustafa Abdelbaky, Manish Parashar, Evita Sadimin, David J. Foran, Lin Yang,"Content-based image retrieval on imaged peripheral blood smear specimens using high performance computation," Data-and Compute-Intensive Clinical and Translational Imaging Applications workshop associated with International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI), Nice, France 2012.

Rogers , Barrett

"Plasma turbulence in the scrape-off layer of tokamak devices'', Paolo Ricci and B. N. Rogers, Phys. Plasmas 20, 010702; 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

Rollett , Tony

J. R. Morris, C. I. Contescu, M. F. Chisholm, V. R. Cooper, J. Guo, L. He, Y. Ihm, E. Mamontov, Y. B. Melnichenko, R. Olsen, S. J. Pennycook, M. Stone, H. Zhang, N. C. Gallego, �Modern approaches to studying gas adsorption in nanoporous carbons,� J. Mater. Chem. A 1, 9341 (2013).

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,� to appear in J. Chem. Phys. Junjie Guo, James R. Morris, Yungok Ihm, Cristian I. Contescu, Nidia C. Gallego, Gerd Duscher, Stephen J. Pennycook, and Matthew F. Chisholm, �Topological Defects: Origin of Nanopores and Enhanced Adsorption Performance in Nanoporous Carbon,� Small 21, 3283-3288 (2012).

T. Frolov, K.A. Darling, L.J. Kecskes and Y. Mishin: Stabilization and strengthening of nanocrystalline copper by alloying with tantalum, Acta Materialia 60, 2158–2168 (2012).

Z. T. Trautt, A. Adland, A. Karma and Y. Mishin: Coupled motion of asymmetrical tilt grain boundaries: Molecular dynamics and phase field crystal simulations, Acta Materialia 60, 6528-6546 (2012)

T. Frolov, D. L. Olmsted, M. Asta and Y. Mishin: Structural phase transformations in metallic grain boundaries, Nature Communications 4, 1899 (2013)

T. Frolov, S. V. Divinski, M. Asta and Y. Mishin: Effect of interface phase transformations on diffusion and segregation in high-angle grain boundaries, Physical Review Letters 110, 255502 (2013)

Paul Wynblatt, Dominique Chatain, "Effects of anisotropy on the equilibrium shape of nanoscale pores at grain boundaries", Acta Materialia, Volume 61, Issue 12, July 2013, Pages 4572-4580, ISSN 1359-6454, http://dx.doi.org/10.1016/j.actamat.2013.04.025.

"Three Dimensional Plastic Response in Polycrystalline Copper Via Near-Field High Energy X-ray Diffraction Microscopy", S.F. Li, J. Lind, C.M. Hefferan, R. Pokharel, U. Lienert, A.D. Rollett and R.M. Suter, Journal of Applied Crystallography, 45(6) 1098-1108, doi:10.1107/S0021889812039519 (2012).

Romanowicz , Barbara

French, S.W., V. Lekic, and B. Romanowicz (2013), Waveform Tomography Reveals Channeled Flow at the Base of the Oceanic Asthenosphere, Science, accepted 26 August 2013, published online 5 September 2013.

Romps , David

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, 2009–2025, 2011

Rosenzweig , James

Y. Xi, B. Hidding, D.L. Bruhwiler, G. Pretzler and J. B. Rosenzweig, “Hybrid modeling of relativistic underdense plasma photocathode injectors,” Phys. Rev. Special Topics – Accel. & Beams 16, 031303 (2013).

Rubin , Yoram

Over, M. W., Y. Yang, X. Chen, and Y. Rubin (2013), A strategy for improved computational efficiency of the method of anchored distributions (MAD), Water Resources Research, 49(6), 3257-3275, doi: 10.1002/wrcr.20182.

Ruebel , Oliver

"Efficient Data Restructuring And Aggregation For I/O Acceleration In PIDX," S Kumar, V Vishwanath, P Carns, J Levine, G Scorzelli, R Ross, J Chen, H Kolla, R Grout, J Chen, In Proceedings Of The Conference On High Performance Computing Networking, Storage And Analysis (SC2012), 2012.

"Characterization and Modeling of PIDX Parallel I/O for Performance Optimization," Kumar Sidharth, Avishek Saha, Venkatram Vishwanath, Philip Carns, John Schmidt, Giorgio Scorzelli, Hemanth Kolla, Ray Grout, Robert Latham, Robert Ross, Michael Papka, Jacqueline Chen, Valerio Pascucci, ACM Conference on High Performance Computing Networking, Storage and Analysis, 2013.

"Exploring Power Behaviors and Trade-offs of In-situ Data Analytics," M. Gamell and I. Rodero and M. Parashar and J. Bennett and H. Kolla and J. Chen and P.-T. Bremer and A. Landge and A. Gyulassy and P. McCormick and S. Pakin and V. Pascucci, SuperComputing 2013.

"Scalable Parallel Feature Extraction and Tracking for Large Time-Varying 3D Volume Data," Yang Wang, Hongfeng Yu, and Kwan-Liu Ma, In Proceedings of EGPGV 2013, May 2013, pp. 55-62

"In Situ Pathtube Visualization with Explorable Images Yucong Ye, Robert Miller, and Kwan-Liu Ma, In Proceedings of EGPGV 2013, May 2013, pp 446-459

S. Byna, A. Uselton, Prabhat, D. Knaak,, Y. He. “Trillion Particles, 120,000 cores, and 350 TBs: Lessons Learned from a Hero I/O Run on Hopper,” Cray User Group meeting, 2013.

P. Carns, Y. Yao, K. Harms, R. Latham, R. Ross, K. Antypas. “Production I/O Characterization on the Cray XE6,” In Proceedings of the Cray User Group meeting 2013 (CUG 2013), May, 2013

J. Chen, A. Choudhary, S. Feldman, B. Hendrickson, C.R. Johnson, R. Mount, V. Sarkar, V. White, D. Williams. “Synergistic Challenges in Data-Intensive Science and Exascale Computing,” DOE ASCAC Data Subcommittee Report, Department of Energy Office of Science, March, 2013

K-W Lin, J. Chou, S. Byna,, K. Wu. “Optimizing FastQuery Performance on Luster File System,” 25th International Conference on Scientific and Statistical Database Management (SSDBM) , 2013

J. C. Bennett, H. Abbasi, P. Bremer, R. W. Grout, A. Gyulassy, T. Jin, S. Klasky, H. Kolla, M. Parashar, V. Pascucci, P. Pbay, D. Thompson, H. Yu, F. Zhang, J. Chen. “Combining In-Situ and In-Transit Processing to Enable Extreme-Scale Scientific Analysis ,” In ACM/IEEE International Conference for High Performance Computing, Networking, Storage, and Analysis (SC), Salt Lake City, Utah, U.S.A., November, 2012.

S. Byna, J. Chou, O. Rbel, Prabhat, H. Karimabadi, W. S. Daughton, V. Roytershteyn, E. W. Bethel, M. Howison, K-J. Hsu, K-W. Lin, A. Shoshani, A. Uselton,, K. Wu,. “Parallel Data, Analysis, and Visualization of a Trillion Particles,” Lightning Talk and Poster Presentation at the 6th Extremely Large Databases Conference (XLDB), 2012.

David Camp, Hank Childs, Christoph Garth, Dave Pugmire, Kenneth I. Joy. “Parallel Stream Surface Computation for Large Data Sets,” In Proceedings of the IEEE Symposium on Large-Scale Data Anaysis and Visualization, Seattle WA, USA, 2012.

Qing Liu, Norbert Podhorszki, Jeremy Logan, Scott Klasky. “Runtime I/O Re-Routing + Throttling on HPC Storage,” In USENIX HotStorage, 2013

Kenneth Moreland. “A Survey of Visualization Pipelines,” In IEEE Transactions on Visualization and Computer Graphics, Vol. 19, No. 3, pp. 367-378. March, 2013.

Sean Ahern. “The Road to Exascale,” In High Performance Visualization: Enabling Extreme-Scale Scientific Insight, Chapman & Hall/CRC Computational Sciences, 2012.

Ryne , Robert

D. Ratner, "Microbunched Electron Cooling for High-Energy Hadron Beams," Phys. Rev. Lett. 111, 084802 (2013).

J. Qiang, C.E. Mitchell, M. Venturini, "Suppression of Microbunching Instability Using Bending Maagnets in Free-Electron-Laser Linacs," Phys. Rev. Lett. 111, 054801 (2013).

C.E. Mitchell, J. Qiang, P. Emma, "Longitudinal pulse shaping for the suppression of coherent synchrotron radiation-induced emittance growth," Phys. Rev. ST Accel. Beams 16, 060703 (2013).

C.E. Mitchell, J. Qiang, R.D. Ryne, "A fast method for computing 1-D wakefields due to coherent synchrotron radiation," Nucl. Inst. Meth. Phys. Res. A, 715, pp. 119-125 (2013).

Tapered channel for 6-dimensional Muon cooling towards micron scale emittances, D. Stratakis, R. C. Fernow, J. S. Berg and R. B. Palmer, Phys. Rev. ST - Accel. Beams (accepted, to appear on Sept 24, 2013).

Saharay , Moumita

Bowers, G.M., Singer, J.W., Bish, D.L., and Kirkpatrick, R.J., 2013, Structural and dynamical relationships of Ca2+ and H2O in smectite/H2O systems, American Mineralogist, submitted.

Kalinichev, A.G., and Kirkpatrick, R.J., 2013, Slow diffusional dynamics of water in cement nanopores: multiscale challenges for atomistic modeling, Proceedings of the Internnational Workshop on Multiscale Computational Modeling of Cementitious Materials, in press.

Morrow, C. P.; Yazaydin, A. O.; Krishnan, M.; Bowers, G. M.; Kalinichev, A. G.; Kirkpatrick, R. J., 2013, Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite. Journal of Physical Chemistry C, 117, 5172-5187.

Saharay, M., Yazaydin, A.O., and Kirkpatrick, R.J., 2013, Dehydration of amorphous calcium carbonate: A molecular dynamics study, Journal of Physical Chemistry B, 117, 3328-3336.

Singer, J.W., Yazaydin, A.O., Kirkpatrick, R.J., and Bowers, G.M., in preparation, The role of Mg2+ in amorphous Ca,Mg carbonates: an experimental and computational 25Mg investigation. Saharay, M.; Kirkpatrick, R.J., 2013, (submitted),

Onset of bond-orientational order during dehydration of amorphous calcium carbonate (ACC), Physical Chemistry Chemical Physics. Krishnan, M.; Saharay, M.; Kirkpatrick, R.J., 2013, in press,

Interactions of Poly(ethylene Glycol) and CO2 confined in clay interlayers : A molecular dynamics study, Journal of Physical Chemistry C. Saharay, M; Kirkpatrick, R.J., 2013, in preparation,

Computational Modeling of the Interactions of Amino Acid Residues with Ca2+, CO32-, and Solvent Water: Biomineralization of Calcium Carbonate and Environmental Implications, Journal of Physical Chemistry C. Saharay, M., Yazaydin, A.O., Singer, J.W., Bowers G.M., and Kirkpatrick, R. J., 2013, in preparation,

The calcium carbonate ion pair: computational modeling and 43Ca NMR spectroscopy, Journal of Physical Chemistry B.

Singer, J.W., Bowers, G.M., and Kirkpatrick, R.J., in preparation, Inorganic protodolomite and its amorphous precursor, American Mineralogist.

Sai , Na

1. A.E. Jailaubekov, A.Willard, J.R. Tritsch, W-L Chan, N. Sai, R. Gearba, L. G. Kaake, K. J. Williams, K. Leung, P. J. Rossky, and X.-Y. Zhu, ``Hot Charge Transfer Excitons Set the Time Limit for Charge Separation at Donor/Acceptor Interfaces in Organic Photovoltaics," Nature Materials 12, 66 (2013)

Sakidja , Ridwan

C. C. Dharmawardhana, R. Sakidja, S. Aryal, W. Y. Ching, "Temperature dependent mechanical properties of Mo-Si-B compounds via ab-initio molecular dynamics", APL Mater. 1, 012106 (2013).

R. Sakidja, "Recent Development in Alloying Designs and Computational Modeling in Refractory Metals", Feb. 2012 edition of Journal of Metals (JOM) Vol. 65, No. 2, 2013, DOI: 10.1007/s11837-012-0520-0

J. H. Perepezko, Irina P Downs, Ridwan Sakidja and Sung R Choi," Suppressing CMAS Attack with a MoSiB - Based Coating" submitted to Surface and Coatings Technology (under review).

P. Ritt, O. Lu-Steffes, R. Sakidja, J. H. Perepezko, W. Lenling, D. Crawmer, J. Beske, "Application of Plasma Spraying as a Precursor in the Synthesis of Oxidation-Resistant Coatings", Journal of Thermal Spray Technology, August 2013, Volume 22, Issue 6, pp 992-1001

J. H. Perepezko and R. Sakidja, "Environmental Resistance of Mo-Si-B Alloys and Coatings", Feb.2013 ed. of Oxidation of Metals (2013) DOI 10.1007/s11085- 013-9373-3

Salahuddin , Sayeef

1. D. Bhowmik, L. You and S. Salahuddin, “Nanomagnetic logic without a magnetic field,” Nature Nanotechnology (in press).

2. M.R. Esmaeili-Rad, S Salahuddin, “High performance molybdenum disulfide amorphous silicon heterojunction photodetector,” Nature Scientific Reports 3, 2345; DOI:10.1038/srep02345, 2013.

Savage , Martin

1/ Nucleon-Nucleon Scattering Parameters in the Limit of SU(3) Flavor Symmetry S.R. Beane, E. Chang, S.D. Cohen, W. Detmold, P. Junnarkar, H.W. Lin, T.C. Luu, K. Orginos, A. Parreno, M.J. Savage, A Walker-Loud Phys.Rev. C88 (2013) 024003

2/ Light Nuclei and Hypernuclei from Quantum Chromodynamics in the Limit of SU(3) Flavor Symmetry S.R. Beane (New Hampshire U.), E. Chang (Barcelona U., ECM & ICC, Barcelona U.), S.D. Cohen (Washington U., Seattle), William Detmold (William-Mary Coll. & Jefferson Lab), H.W. Lin (Washington U., Seattle), T.C. Luu (LLNL, Livermore), K. Orginos (William-Mary Coll. & Jefferson Lab), A. Parreno (Barcelona U., ECM & ICC, Barcelona U.), M.J. Savage (Washington U., Seattle), A. Walker-Loud (LBL, Berkeley & UC, Berkeley). Jun 2012. 20 pp. Published in Phys.Rev. D87 (2013) 3, 034506 ICCUB-12-309, JLAB-THY-12-1581, NT-UW-12-09, NT-LBNL-12-012, UCB-NPAT-12-011, UNH- 12-04

3/ Nuclear Physics from Lattice QCD and Effective Field Theory William Detmold (MIT, Cambridge, CTP). 2012. 16 pp. Published in PoS ConfinementX (2012) 016

4/ Hyperon-Nucleon Interactions and the Composition of Dense Nuclear Matter Martin J. Savage (Washington U., Seattle). 2012. 7 pp. Published in PoS LATTICE2012 (2012) 182

5/ Multi-hadron systems in lattice QCD William Detmold Eur. Phys. J. A (2013) 49: 83

Saye , Robert

R. I. Saye & J. A. Sethian. Multiscale Modeling of Membrane Rearrangement, Drainage, and Rupture in Evolving Foams. Science, 340(6133), 720-724 (2013), doi:10.1126/science.1230623 R. I. Saye. An algorithm to mesh interconnected surfaces via the Voronoi interface. Engineering with Computers (2013) (accepted, to appear)

Saykally , Richard

Shih, O., England, A.H., Dallinger, G.C., Smith, J.W., Duffey, K.C., Cohen, R.C., Prendergast, D., and Saykally, R. J. "Cation-Cation Contact Pairing in Water: Guanidinium" J. Chem. Phys., 2013, 139.

Schaefer , Henry

J. W. Mullinax, D. S. Hollman, H. F. Schaefer, "Tetragermacyclobutadiene: Energetically Disfavored with Respect to Its Structural Isomers", Chem.-Eur. J., 19, 7487 (2013).

A. Y. Sokolov, S. Mittal, A. C. Simmonett, H. F. Schaefer, "Characterization of the t-Butyl Radical and Its Elusive Anion", J. Chem. Theory Comput., 8, 4323 (2012).

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., in press.

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: Validation against Magnetic Resonance Imaging Observations”, Advances in Water Resources, 54:228-241, doi:10.1016/j.advwatres.2013.01.009, 2013.

Schiavilla , Rocco

1. A. Lovato, S. Gandolfi, R. Butler, J. Carlson, E. Lusk, S. C. Pieper, and R. Schiavilla "Charge Form Factor and Sum Rules of Electromagnetic Response Functions in 12C" Phys. Rev. Lett. 111, 092501 (2013)

2. L. E. Marcucci, R. Schiavilla, and M. Viviani "Proton-Proton Weak Capture in Chiral Effective Field Theory" Phys. Rev. Lett. 110, 192503 (2013)

3. S. Pastore, S. C. Pieper, R. Schiavilla, and R. B. Wiringa [Editors' Suggestion] "Quantum Monte Carlo calculations of electromagnetic moments and transitions in A≤9 nuclei with meson-exchange currents derived from chiral effective field theory" Phys. Rev. C 87, 035503 (2013)

4. M. Piarulli, L. Girlanda, L. E. Marcucci, S. Pastore, R. Schiavilla, and M. Viviani "Electromagnetic structure of A=2 and 3 nuclei in chiral effective field theory" Phys. Rev. C 87, 014006 (2013)

5. G. Shen, L. E. Marcucci, J. Carlson, S. Gandolfi, and R. Schiavilla [Editors' Suggestion] "Inclusive neutrino scattering off the deuteron from threshold to GeV energies" Phys. Rev. C 86, 035503 (2012)

6. L. E. Marcucci, A. Kievsky, S. Rosati, R. Schiavilla, and M. Viviani "Chiral Effective Field Theory Predictions for Muon Capture on Deuteron and 3He" Phys. Rev. Lett. 108, 052502 (2012)

Schrier , Joshua

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. (2013) DOI: 10.1021/cg400992q

K. Solvik*, J. A. Weaver*, A. M. Brockway*, J. Schrier, "Entropy-driven Molecular Separations in 2D- Nanoporous Materials, with Application to High-performance Paraffin/Olefin Membrane Separations" J. Phys. Chem. C 117 17050-17057 (2013)

K. B. Chang*, M. D. Smith*, S.M. Blau*, E. C. Glor*, M. Zeller, J. Schrier, A. J. Norquist, "Steric-Induced Layer Flection in Templated Vanadium Tellurites" Cryst. Growth Des. 13, 2190-2197 (2013)

A. M. Brockway*, J. Schrier, "Noble Gas Separation using PG-ESX (X=1,2,3) Nanoporous Two- dimensional Polymers" J. Phys. Chem. C, 117, 393-402 (2013).

J. H. Olshansky*, T. T. Tran, K. J. Hernandez, M. Zeller, P. S. Halasyamani, J. Schrier, A. J. Norquist, "Role of Hydrogen-Bonding in the Formation of Polar Achiral and Nonpolar Chiral Vanadium Selenite Frameworks" Inorg. Chem. 51, 11040-11048 (2012).

Selloni , Annabella

1.Ye-Fei Li and Annabella Selloni*, "Theoretical Study of Interfacial Electron Transfer from Reduced Anatase TiO2(101) to Adsorbed O2", J. Am. Chem. Soc., 2013, 135, 9195-9199.

2. Martin Setvin, Ulrich Aschauer, Philipp Scheiber, Ye-Fei Li, Weiyi Hou, Michael Schmid, Annabella Selloni, and Ulrike Diebold*, "Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)", Science, 2013, 30, 988-991.

3. Jia Chen* and Annabella Selloni, "Water Adsorption and Oxidation at the Co3O4 (110) Surface", J. Phys. Chem. Lett., 2012, 3, 2808-2814.

4. Jia Chen and Annabella Selloni, "First Principles Study of Cobalt (Hydr)Oxides under Electrochemical Conditions", J. Phys. Chem. C, Just Accepted.

Sembroski , Glenn

VERITAS deep observations of the dwarf spheroidal galaxy Segue 1, Phys. Rev. D 85, 062001 (2012),E. Aliu et al.

(The VERITAS collaboration) Multiwavelength Observations and Modeling of 1ES 1959+650 in a Low Flux State 2013ApJ 775 3, E. Aliu et al.

(The VERITAS collaboration),T. Arlen et al. Discovery of TeV Gamma-Ray Emission toward Supernova Remnant SNR G78.2+2.1, 2013ApJ 770 93,

VERITAS Collaboration; Archambault, S. et al. Rapid TeV Gamma-Ray Flaring of BL Lacertae, 2013ApJ 762 92,T. Arlen et al.

Search for a Correlation between Very-high-energy Gamma Rays and Giant Radio Pulses in the Crab Pulsar,2012ApJ 760 136, E. Aliu et al.

(The VERITAS collaboration) VERITAS Observations of Six Bright, Hard-spectrum Fermi-LAT Blazars,2012ApJ 759 102, E. Aliu et al.

(The VERITAS collaboration) Constraints on Cosmic Rays, Magnetic Fields, and Dark Matter from Gamma-Ray Observations of the Coma Cluster of Galaxies with VERITAS and Fermi, 2012ApJ 757 123A

Multiwavelength Observations of the AGN 1ES 0414+009 with VERITAS, Fermi-LAT, Swift-XRT, and MDM, 2012ApJ 755 118, E. Aliu et al.

(The VERITAS collaboration) VERITAS Observations of the Nova in V407 Cygni, 2012ApJ 754 77, E. Aliu et al. (The VERITAS collaboration)

Sengupta , Debasis

Development and Validation of a ReaxFF Reactive Force Field for Fe/Al/Ni Alloys: Molecular Dynamics Study of Elastic Constants, Diffusion, and Segregation Yun Kyung Shin *‡, Hyunwook Kwak §, Chenyu Zou ‡†, Alex V. Vasenkov §, and Adri C. T. van Duin *‡†, J. Phys. Chem. A, 2012, 116 (49), pp 12163–12174 DOI: 10.1021/jp308507

Ab initio based multiscale modeling of alloy surface segregation; Hyunwook Kwak1, Yun Kyung Shin2, Adri C T van Duin2 and Alex V Vasenkov1; 2012 J. Phys.: Condens. Matter 24, 485006 doi:10.1088/0953-8984/24/48/485006

Sengupta , Pinaki

1. Keola Wierschem and Pinaki Sengupta, "Columnar Antiferromagnetic Order and Spin Supersolid Phase on the Extended Shastry-Sutherland Lattice", Phys. Rev. Lett. 110, 207207 (2013)

2. Zhifeng Zhang, Keola Wierschem, Ian Yap, Yasuyuki Kato, Cristian D. Batista, and Pinaki Sengupta, "Phase diagram and magnetic excitations of anisotropic spin-one magnets", Phys. Rev. B 87, 174405 (2013)

3. Keola Wierschem, Yasuyuki Kato, Yusuke Nishida, Cristian D. Batista, and Pinaki Sengupta, "Magnetic and nematic orderings in spin-1 antiferromagnets with single-ion anisotropy", Phys. Rev. B 86, 201108(R) (2012)

4. Yasuyuki Kato, "Multidiscontinuity algorithm for world-line Monte Carlo simulations", Phys. Rev. E 87, 013310 (2013)

Shalf , John

Turlough P. Downes, Sabine Roller, Ari P. Seitsonen, Sophie Valcke, David E. Keyes, Marie-Christine Sawley, Thomas C. Schulthess, John Shalf: High-Performance and Scientific Applications and Extreme-Scale Computing. Euro-Par 2013: 737-738

Myoungsoo Jung, John Shalf, Mahmut T. Kandemir: Design of a large-scale storage-class RRAM system. ICS 2013: 103-114

Cy Chan, Didem Unat, Michael Lijewski, Weiqun Zhang, John Bell, John Shalf: Software Design Space Exploration for Exascale Combustion Co-design. ISC 2013: 196-212

Brian Austin, Matthew Cordery, Harvey Wasserman and Nicholas J. Wright. Performance measurements of the NERSC Cray Cascade system. Cray User Group meeting Napa CA May 2013.

Jatin Chhugani, Changkyu Kim, Hemant Shukla, Jongsoo Park, Pradeep Dubey, John Shalf, Horst D. Simon: Billion-particle SIMD-friendly two-point correlation on large-scale HPC cluster systems. SC 2012: 1

Samuel Williams, Dhiraj D. Kalamkar, Amik Singh, Anand M. Deshpande, Brian van Straalen, Mikhail Smelyanskiy, Ann S. Almgren, Pradeep Dubey, John Shalf, Leonid Oliker: Optimization of geometric multigrid for emerging multi- and manycore processors. SC 2012: 96

Shang , Shunli

1. Published paper: S. L. Shang, C. L. Zacherl, H. Z. Fang, Y. Wang, Y. Du, and Z. K. Liu, "Effects of alloying element and temperature on the stacking fault energies of dilute Ni- base superalloys", J. Phys.: Condens. Matter 24 (2012) 505403. http://dx.doi.org/10.1088/0953-8984/24/50/505403

2. In press paper: Y. Wang, S. L. Shang, L. Q. Chen, and Z. K. Liu, "Density functional theory based database development and CALPHAD automation", JOM, 2013, In press. http://dx.doi.org/10.1007/s11837-013-0751-8

Shay , Michael

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, In Press, 2013.

P. Wu, S. Perri, K. Osman, M. Wan, W. H. Matthaeus, M. A. Shay, M. L. Goldstein, H. Karimabadi, and S. Chapman, Intermittent Heating in Solar Wind and Kinetic Simulations, Astrophysical Journal Letters, Vol. 763, L30, 2013.

P. Wu, M. Wan, W. H. Matthaeus, M. A. Shay, and M. Swisdak, von Kármán energy decay and heating of protons and electrons in a kinetic turbulent plasma, Physical Review Letters, Vol. 111, 121105, 2013.

K. Malakit, M. A. Shay, P. A. Cassak, and D. Ruffolo, A New Electric Field in Asymmetric Magnetic Reconection, Physical Review Letters, In Press, 2013.

Phan, T. D., M. A. Shay, J. T. Gosling, M. Fujimoto, J. F. Drake, G. Paschmann, M. Oieroset, J. P. Eastwood, and V. Angelopoulos, Electron bulk heating in magnetic reconnection at Earth's magnetopause: Dependence on the inflow Alfven speed and magnetic shear, Geophysical Research Letters, In Press, 2013.

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., and M. A. Shay, Magnetotail dipolarization front and associated ion reflection: particle-in-cell simulations, Geophysical Research Letters, Vol. 39, L08107, 2012.

Shields , George

"Structure and Thermodynamics of H3O+(H2O)8 Clusters: A Combined Molecular Dynamics and Quantum Mechanics Approach” Berhane Temelso, Thorsten Köddermann, Karl N. Kirschner, Katurah Klein,* and George C. Shields. Comp. Theo. Chem. (In Press) (2013) (DOI: 10.1016/j.comptc.2013.07.039)

"Broadband Fourier Transform Rotational Spectroscopy for Structure Determination: The Water Heptamer” Cristóbal Pérez, Simon Lobsiger, Nathan A. Seifert, Daniel P. Zaleski, Berhane Temelso, George C. Shields, Zbigniew Kisiel, Brooks H. Pate. Chem. Phys. Lett. 571, 1-15 (2013) (DOI: 10.1016/j.cplett.2013.04.014)

"Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy” Cristóbal Pérez, Matt T. Muckle, Daniel P. Zaleski, Nathan A. Seifert, Berhane Temelso, George C. Shields, Zbigniew Kisiel, and Brooks H. Pate*. Science. 336, 897-901 (2012) (DOI: 10.1126/science.1220574)

"A Computational Study of the Hydration of Sulfuric Acid Dimers: Implications for Acid Dissociation and Aerosol Formation” Berhane Temelso, Judy Phan* and George C. Shields. J. Phys. Chem. A. 116 (39), 9745-9758. (2012) (DOI: 10.1021/jp3054394)

"Hydration of the Bisulfate Ion: Atmospheric Implications” Devon E. Husar,* Berhane Temelso, Alexa L. Ashworth* and George C. Shields. J. Phys. Chem. A. 116, 5151-5163. (2012) (DOI: 10.1021/jp300717j)

Sinclair , Donald

1) 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. arXiv:1210.2903 [hep-lat]. 10.1007/JHEP03(2013)084. JHEP 1303 (2013) 084.

2) Thermodynamics of lattice QCD with 3 flavours of colour-sextet quarks By J.B. Kogut, D.K. Sinclair. arXiv:1111.3353 [hep-lat]. 10.1103/PhysRevD.85.054505. Phys.Rev. D85 (2012) 054505.

Smit , Berend

1. M. Pinheiro, R.L. Martin, C.H. Rycroft, A. Jones, E. Iglesia, M. Haranczyk - Characterization and comparison of pore landscapes in crystalline porous materials – Journal of Molecular Graphics and Modeling 44 (2013) 208-219

2. R.L. Martin, L.-C. Lin, K. Jariwala, B. Smit, M. Haranczyk –“Mail-order MOFs: designing isoreticular MOF-5 analogues comprising commercially available organic molecules” – Journal of Physical Chemistry C 117 (2013) 12159-12167 (featured on the issue’s cover)

3. R.L. Martin, M. Haranczyk - Optimization-based design of metal-organic framework materials – Journal of Chemical Theory and Computation 9 (2013) 2816-2825

4. R.L. Martin, M. Haranczyk – “Exploring frontiers of high surface area metal-organic frameworks" – Chemical Science 4 (2013) 1781-1785

5. R. L. Martin, Prabhat, D.D. Donofrio, J.A. Sethian, M. Haranczyk –“ Accelerating analysis of void space in porous materials on multicore and GPU platforms” – International Journal of High Performance Computing Applications 26 (2012)

6. J. Kim, L.-C. Lin, J. Swisher, M. Haranczyk, B. Smit – “Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Post-combustion Carbon Dioxide Capture” - Journal of the American Chemical Society 134 (2012) 18940–18943

7. J. Kim, L.-C. Lin, R.L. Martin, J. Swisher, M. Haranczyk, B. Smit - "Large-scale Computational Screening of Zeolites for Ethane/Ethene Separation" –Langmuir 28 (2012) 11914–11919

8. J. Kim, A. Maiti, L-C Lin, J. Stolaroff, B. Smit, R.D. Aines, Roger D. New materials for methane capture from dilute and medium-concentration sources, Nature Communications 4 (2013) 1694

9. M. Pinheiro, R.L. Martin, C.H. Rycroft, M. Haranczyk – “High accuracy geometric analysis of crystalline porous materials” – CrystEngComm DOI: 10.1039/c3ce41057a

10. Xueqian Kong, Hexiang Deng, Fangyong Yan, Jihan Kim, Joseph A. Swisher, Berend Smit, Omar M. Yaghi, Jeffrey A. Reimer - "Mapping of Functional Groups in Metal-Organic Frameworks"-Science DOI: 10.1126/science.1238339

Smith , Jeremy

1. Guo, F He, B Gu, L Liang, JC Smith Time-Dependent Density Functional Theory Assessment of UV Absorption of Benzoic Acid Derivatives HB J. Phys. Chem. A 2012, 116, 11870-11879

2. GhattyVenkataKrishna P, Alekozai E, Beckham G, Schulz R, Crowley M, Uberbacher E and Cheng X. Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity. Biophys J, 2013, 104(4):904-12

3. 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., 4, 2317 (2013)

4. D. Riccardi, H.-B. Guo, J.M. Parks, B. Gu, L. Liang, J.C. Smith, Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations, J. Chem. Theory Comput., 9, 555 (2013)

5. A. K. Sangha, J. M. Parks, R. F. Standaert, A. Ziebell, M. Davis, and J. C. Smith, Radical coupling reactions in lignin synthesis: A density functional theory study, J. Phys. Chem. B, 2012, 116, 4760–4768.

6. Daisuke Sawada, Yoshiharu Nishiyama, Loukas Petridis, R. Parthasarathi, S. Gnanakaran, V. Trevor Forsyth, Masahisa Wada, Paul Langan ;” Structure and dynamics of a complex of cellulose with EDA: insights into the action of amines on cellulose” Cellulose 20 1563-1571

7. 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, 2013, 20(4)

Snurr , Randall

D. Fairen-Jimenez, Y.J. Colon, O.K. Farha, Y.-S. Bae, J.T. Hupp, R.Q. Snurr, Understanding excess uptake maxima for hydrogen adsorption isotherms in frameworks with rht topology, Chem. Commun. 48, 10496-10498 (2012).

S.K. Brand, Y.J. Colon, R.B. Getman, R.Q. Snurr, Design strategies for metal alkoxide functionalized metal-organic frameworks for ambient temperature hydrogen storage, Micropor. Mesopor. Materials 171, 103-109 (2013).

Sosonkina , Masha

1. P. Maris, H.M. Aktulga, M.A Caprio, U.V. Catalyurek, E.G. Ng, D. Oryspayev, H. Potter, E. Saule, M. Sosonkina, J.P. Vary, C. Yang, and Z. Zhou, Large-scale ab initio configuration interaction calculations for light nuclei, Journal of Physics: Conference Series, 403 (2012), doi: 10.1088/1742-6596/403/1/012019.

2. B. Carpentieri, J. Liao, and M. Sosonkina, VBARMS: A variable block algebraic recursive multilevel solver for sparse linear systems, Journal of Computational and Applied Mathematics, (2013), doi: 10.1016/j.cam.2013.04.036.

3. D. Oryspayev, H. Potter, P. Maris, M. Sosonkina, J.P. Vary, S. Binder, A. Calci, J. Langhammer, and R. Roth, Leveraging GPUs in ab initio nuclear physics calculations, accepted in Int’l Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC’13), Boston, MA, May 2013.

Sovinec , Carl

M. G. Schlutt, C. C. Hegna, C. R. Sovinec, J. D. Hebert, and S. F. Knowlton, "Numerical Simulation of Current Evolution in the Compact Toroidal Hybrid," Nuclear Fusion 52, 103023 (2012).

E. B. Hooper, R. H. Bulmer, B. I. Cohen, D. N. Hill, C. T. Holcomb, B. Hudson, H. S. McLean, L. D. Pearlstein, C. A. Romera-Talamas, C. R. Sovinec, B. W. Stallard, R. D. Wood, and S. Woodruff, "Sustained Spheromak Physics Experiment (SSPX): Design and Physics Results," Plasma Physics and Controlled Fusion 54, 113001 (2012).

P. Zhu, J. Raeder, C. C. Hegna, and C. R. Sovinec, "Nature of axial tail instability and bubble-blob formation in near-Earth plasma sheet," Journal of Geophysical Research: Space Physics 118, 653 (2013).

M. G. Schlutt, C. C. Hegna, C. R. Sovinec, E. D. Held, and S. E. Kruger, "Self-consistent simulations of nonlinear magnetohydrodynamics and profile evolution in stellarator configurations," Physics of Plasmas 20, 056104 (2013).

F. Ebrahimi, E. B. Hooper, C. R. Sovinec, and R. Raman, "Magnetic reconnection process in transient coaxial helicity injection," accepted for publication in Physics of Plasmas. E. B. Hooper, C. R. Sovinec, R. Raman, F. Ebrahimi, and J. E. Menard, "Resistive MHD simulations of helicity-injected startup plasmas in NSTX," accepted for publication in Physics of Plasmas.

Spentzouris , Panagiotis

Paul L.G. Lebrun, James F. Amundson, Panagiotis G. Spentzouris, Seth A. Veitzer and Peter Stoltz, “Simulation of the Electron Flux into the Main Injector Electron Cloud Retarding Field Analyzer Using Vorpal,” Open Plasma Physics, 6, pp. 1-5 (2013)

B. M. Cowan, David L. Bruhwiler , John R. Cary, and Estelle Cormier-Michel, Cameron G. R. Geddes , "Generalized algorithm for control of numerical dispersion in explicit time-domain electromagnetic simulations," Phys. Rev. ST Accel. Beams 16, 041303 (2013).

M. Chen , E. Cormier-Michel, C.G.R. Geddes, D.L. Bruhwiler, L.L. Yu, E. Esarey, C.B. Schroeder, W.P. Leemans, “Numerical modeling of laser tunneling ionization in explicit particle in cell codes,” J. Comput. Phys. 236, 220 (2013)

Xinlu Xu, Peicheng Yu, Samual F. Martins, Frank S. Tsung, Viktor K. Decyk, Jorge Vieira, Ricardo A. Fonseca, Wei Lu, Luis O. Silva, Warren B. Mori, "Numerical instability due to relativistic plasma drift in EM-PIC simulations" , Computer Physics Communications, 18, 2503-2514 (2013)

Spera , Frank

Bohrson, W. Spera, F., Ghiorso, M. and Creamer, J. (2013), Thermodynamic model for energy- constrained open system evolution of crustal magma bodies undergoing simultaneous assimilation, recharge and crystallization: The magma chamber simulator Journal of Petrology, in Press.

G. Ben Martin, M. Ghiorso and F. Spera (2012), Transport properties and equation of state of 1-bar eutectic melt in the system CaAl2Si2O8-CaMgSi2O6 by molecular dynamics simulation, American Mineralogist, Vol. 97, p.1155-1164.

Tikunoff, D. (2013), Composition, temperature and pressure dependence of the (phonon) thermal conductivity of silicate geoliquids, MS thesis University of California, Santa Barbara.

Spong , Don

D. A. Spong, E. M. Bass, W. Deng, W. W. Heidbrink, Z. Lin, B. Tobias, M. A. Van Zeeland, M. E. Austin, C. W. Domier, N. C. Luhmann, Jr., "Verification and validation of linear gyrokinetic simulation of Alfven eigenmodes in the DIII-D tokamak," Phys. Plasmas Vol. 19 (2012) 082511-1.

D. A. Spong, “Simulation of Alfvén frequency cascade modes in reversed shear-discharges using a Landau-closure model,” Nuclear Fusion 53 (May, 2013) 053008.

J. J. Koliner, C. B. Forest, J. S. Sarff, J. K. Anderson, D. Liu, M. D. Nornberg, and J. Waksman, L. Lin, D. L. Brower, and W. X. Ding, D. A. Spong, "Fast-Particle-Driven Alfvénic Modes in a Reversed Field Pinch," Physical Review Letters 109 (2012) 115003.

A.V. Melnikov, L.G. Eliseev, E. Ascasibar, A.A. Chmyga, C. Hidalgo, T. Ido, R. Jiménez-Gomez, A.D. Komarov, A.S. Kozachek, L.I. Krupnik, S.M. Khrebtov, A. Könies, Yu.K. Kuznetsov, A. Lopez-Fraguas, S.E. Lysenko, V.A. Mavrin, K. Nagaoka, J.L. de Pablos, M.A. Pedrosa, S.V. Perfilov, A.I. Smolyakov, D.A. Spong, M.V. Ufimtsev, S. Yamamoto and the TJ-II Team, “Alfvén eigenmode properties and dynamics in the TJ-II stellarator,” Nuclear Fusion 52 (2012) 123004.

Ogawa, K.; Isobe, M.; Toi, K.; Spong, D.A.; Osakabe, M., "Magnetic configuration effects on TAE-induced losses and a comparison with the orbit-following model in the Large Helical Device, " Nuclear Fusion 52 (Sept., 2012) 094013.

Van Zeeland, M.A.; Gorelenkov, N.N.; Heidbrink, W.W.; Kramer, G.J.; Spong, D.A.; Austin, M.E.; Fisher, R.K.; Muñoz, M.G.; Gorelenkova, M.; Luhmann, N.; Murakami, M.; Nazikian, R.; Pace, D.C.; Park, J.M.; Tobias, B.J.; White, R.B., "Alfve´n eigenmode stability and fast ion loss in DIII-d and ITER reversed magnetic shear plasmas," Nuclear Fusion 52 (Sept. 2012) 094023.

Tobias, B.; Bass, E.M.; Classen, I.G.J.; Domier, C.W.; Grierson, B.A.; Heidbrink, W.W.; Luhmann, N.C., Jr.; Nazikian, R.; Park, H.K.; Spong, D.A.; Van Zeeland, M.A., "Alfve´n Eigenmode Structure During Off-axis Neutral beam Injection," Nuclear Fusion, 52 (Oct. 2012) 103009.

S. Nishimura, Y. Todo, D. A. Spong, Y. Suzuki, and N. Nakajima, "Simulation study of Alfven eigenmode-induced energetic ion transport in LHD," 22nd International Toki Conference Paper P2-24-01, Research November 19-22, 2012, submitted to Plasma and Fusion Research (Japan Society of Plasma Science and Nuclear Fusion Research).

Sudip K. Seal, Kalyan S. Perumalla, Steven P. Hirshman, "Revisiting parallel cyclic reduction and parallel prefix-based algorithms for block tridiagonal systems of equations," Journal of Parallel and Distributed Computing 73 (2013) 273–280.

Stocks, Malcolm G.

T. Iwashita, D. M. Nicholson, and T. Egami , �Elementary excitations and crossover phenomena in liquids,� Phys. Rev. Lett 110 205504 (2013). 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).

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 V. Atalla, M. Yoon, F. Caruso, P. Rinke, M. Scheffler, �Hybrid density functional theory meets quasiparticle calculations: a consistent electronic structure approach", Phys. Rev. B. (accepted, 2013).

Sung-Jae Woo, Eui-Sup Lee, Mina Yoon, and Yong-Hyun Kim, �Finite-Temperature Dihydrogen Adsorption/Desorption Thermodynamics Driven by Soft Vibration Modes�, Phys. Rev. Lett. 111, 066102 (2013).

K. Xiao, W. Deng, J.K.Keum, M. Yoon, I.V. Vlassiouk, K.W. Clark, A.P. Li, I.I. Kravchenko, G. Gu, E.A. Payzant, B.G. Sumpter, S.C. Smith, J. Browning, D.B. Geohegan, �Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene�, J. Am. Chem. Soc. 135, 3680 (2013) (selected as spotlights on recent JACS Publications).

P.A. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen, J.C. Idrobo, Y. Miyamoto, D.B. Geohegan, K. Xiao, �Highly Responsive Ultrathin GaS Nanosheet Photodetectors on Rigid and Flexible Substrates.�, Nano Lett. 13, 1649 (2013).

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, 025403 (2013).

Samolyuk, GD; Golubov, SI; Osetsky, YN; Stoller, RE. �Self-interstitial configurations in hcp Zr: a first principles analysis.� Phil. Mag. Lett. 93, 93-100 (2013).

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).

Li, Q; Han, CB; Fuentes-Cabrera, M; Terrones, H; Sumpter, BG; Lu, WC; Bernholc, J; Yi, JY; Gai, Z; Baddorf, AP; Maksymovych, P; Pan, MH, �Electronic Control over Attachment and Self-Assembly of Alkyne Groups on Gold�, ACS NANO 6, 9267 (2012).

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).

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

T.A. Ho, D.V. Papavassiliou, L.L. Lee, A. Striolo, Water Can Slip on a Hydrophilic Surface, Proceedings of the National Academy of Sciences of the United States of America 108 (2011) 16170-16175.

T. Ho, D. Argyris, D.R. Cole, A. Striolo, Aqueous NaCl and CsCl Solutions Confined in Crystalline Slit- Shaped Silica Nanopores of Varying Degree of Protonation, Langmuir 28 (2012) 1256-1266.

K. Bui, H. Nguyen, C. Cedric, A. Striolo, D.V. Papavassiliou, Thermal Behavior of Dual-Walled Carbon Nanotubes and Evidence of Thermal Rectification, Journal of Physical Chemistry C 116 (2012) 4449- 4454.

D. Konatham, D.V. Papavassiliou, A. Striolo, Thermal Boundary Resistance at the Graphene-Graphene Interface Estimated by Molecular Dynamics Simulations, Chemical Physics Letters 527 (2012) 47-50.

H. Fan, A. Striolo, Mechanistic Study of Droplets Coalescence in Pickering Emulsions, Soft Matter 8 (2012) 9533-9538. Also featured in the cover art of Soft Matter, volume 8, issue # 37, October 6th, 2012. Article selected as 'Hot Paper' for the Soft Matter blog: http://blogs.rsc.org/sm/

A. Striolo, Surface Adsorption of Colloidal Brushes at Good Solvent Conditions, J. Chem. Phys. 137 (2012) 104703/1-9.

A. Phan, T.A. Ho, D.R. Cole, A. Striolo, Molecular Structure and Dynamics in Thin Water Films at Metal Oxide Surfaces: Magnesium, Aluminum, and Silicon Oxide Surfaces, Journal of Physical Chemistry C 116 (2012) 15962-15973. Also featured in the cover art of J. Phys. Chem. C, volume 116, issue # 30, August 2nd, 2012.

R. Parthasarathi, N.R. Tummala, A. Striolo, Embedded Single Walled Carbon Nanotubes Locally Perturb DOPC Phospholipid Bilayers, J. Phys. Chem. B 116 (2012) 12769-12782.

H. Fan, A. Striolo, Nanoparticles Effects on Water-Oil Interfacial Tension, Phys. Rev. E 86 (2012) 051610/1-11.

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 Activation on Platinum-Gold Nanoparticles: A Density Functional Theory Study, J. Phys. Chem. A (2013) in Press. D. Konatham, J. Yu, T.A. Ho, A. Striolo, Langmuir (2013) in Press - cover article.

Strohmaier , Erich

Christopher D. Krieger, Michelle Mills Strout, Catherine Olschanowsky, Andrew Stone, Stephen Guzik, Xinfeng Gao, Carlo Bertolli, Paul H.J. Kelly, Gihan Mudalige, Brian Van Straalen, Samuel Williams, "Loop Chaining: A Programming Abstraction For Balancing Locality and Parallelism", International Workshop on High-level Parallel Programming Models and Supportive Environments (HIPS), May 2013

Samuel Williams, Optimization of Geometric Multigrid for Emerging Multi- and Manycore Processors, Supercomputing (SC), November 2012

S. Williams, D. Kalamkar, A. Singh, A. Deshpande, B. Van Straalen, M. Smelyanskiy, A. Almgren, P. Dubey, J. Shalf, L. Oliker, � fewer authors "Optimization of Geometric Multigrid for Emerging Multi- and Manycore Processors", Supercomputing (SC), November 2012

J. Demmel, K. Yelick, M. Anderson, G. Ballard, E. Carson, I. Dumitriu, L. Grigori, M. Hoemmen, O. Holtz, K. Keutzer, N. Knight, J. Langou, M. Mohiyuddin, O. Schwartz, E. Solomonik, S. Williams, Hua Xiang " Rethinking Algorithms for Future Architectures: Communication-Avoiding Algorithms", Hot Chips 23, 2011

A. Napov, “Conditioning analysis of incomplete Cholesky factorizations with orthogonal dropping”, SIAM J. Matrix Anal. App., Vol. 34, No. 3, 1148-1173, 2013. (First analysis of HSS factorization as an algebraic preconditioner for Conjugate Gradient.)

S. Wang, X.S. Li, J. Xia, and M.V. de Hoop, "Efficient scalable algorithms for solving linear systems with hierarchically semiseparable matrices'', SIAM J. Sci. Comput., 2013 (accepted) (First parallel algorithms and implementation for HSS techniques.)

S. Wang, X.S. Li, F.-H. Rouet, J. Xia, and M. de Hoop, "A Parallel Geometric Multifrontal Solver Using Hierarchically Semiseparable Structure'', ACM Trans. Math. Software, June 2013 (submitted) (First parallel sparse solver using HSS matrix kernels.)

Surendran , Rajeev Assary

1. Reaction Pathways and Energetics of Etheric C-O bond cleavage catalyzed by Lanthanide Triflates, Rajeev S. Assary†, Abdul Rahman C. Atesin, Richard Li, Larry A. Curtiss, and Tobin J. Marks, ACS Catalysis, 2013, 3, 1908-19014.

2. Glucose to Platform Chemicals (hydroxy-methyl-furfural, furfuryl alcohol, levulinic acid): Understanding the Thermodynamic landscapes of Acid-catalyzed reactions using High-level Ab initio Methods, Rajeev S. Assary†, Taejin Kim, John Low, Jeff Greeley, Larry A. Curtiss, Physical Chemistry Chemical Physics, 2012, 14, 16603-16611. (Invited, part of Computational Catalysis and Materials for energy production, storage and utilization).

3. Experimental and Theoretical Studies of the Acid-catalyzed conversion of Furfuryl alcohol to Levulinic acid in Aqueous solution, Gretchen Gonzales Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Energy & Environmental Science, 2012, 5, 6981-6989.

4. Metalloenzyme-like Catalyzed Isomerizations of Sugars by Lewis Acid Zeolites, Ricardo Bermejo-Deval, Rajeev S. Assary, Eranda Nikolla, Manuel Moliner, Yuriy Roman-Leshkov, Son-Jong Hwang, Arna Palsdottir, Dorothy Silverman, Raul Lobo, Larry A. Curtiss, Mark E. Davis, Proceedings of National Academy of Science, 2012, 109, 9727-9732.

5. Acid-Catalyzed Conversion of Furfuryl Alcohol to Ethyl Levulinate in Liquid Ethanol, Gretchen Gonzalez Maldonaldo, Rajeev S. Assary, James A. Dumesic, Larry A. Curtiss, Advance article, Energy & Environmental Science, 2012, 5 (10), 8990-8997.

6. Comparison of Sugar molecule decomposition through Glucose and Fructose: A High level quantum mechanical study, Rajeev S. Assary†, Larry A. Curtiss, Energy & Fuels, 2012, 26, 1344-1352. Recent Refereed proceedings

7. Molecular level insights into the conversion of furans to transportation fuels from quantum chemical, Rajeev S. Assary, ACS Meeting Indianapolis, Sept 2013, , (Division: CATL, paper ID: 17184).

8. “Molecular level insights into the Liquid phase catalytic hydrogenation of levulinic acid using quantum chemical methods”, Rajeev S. Assary, ACS Meeting New Orleans, April 2013, (Division: CATL, paper ID: 17907).

9. “Chemical Transformation of Biomass to Platform Chemicals: Quantum Chemical Studies”, Rajeev S. Assary, ACS Meeting New Orleans, April 2013, (Division: Biofuels, paper ID: 26801).

Nyago , De Tafen

D.N. Tafen, J.B. Miller, �.N. Do�an, J.P. Baltrus and P. Kondratyuk. Oxygen-induced Y surface segregation in a CuPdY ternary alloy. Surface Science (2013) 608, pp. 61-66

Terry , Paul

"Interactions of Stable Modes and Zonal Flows in ITG Turbulence”, P.W. Terry, K. Makwana, D.R. Hatch, M.J. Pueschel, J.-H. Kim, W.M. Nevins, F. Jenko, and H. Doerk, in Fusion Energy 2012*, TH/P7-08 (International Atomic Energy Agency, Vienna, 2012).

Tilson , Jeffrey

W. C. Ermler and J. L. Tilson, �Generally contracted valence-core/valence basis sets for use with relativistic effective core potentials and spin-orbit coupling operators�, Computational and Theoretical Chemistry, Vol. 1002, pp. 24-30, 2012.

B. Roostaei and W. C. Ermler, �Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions�, Computer Physics Communications, Vol, 183, pp, 594-599, 2012.

Toussaint , Doug

Fluctuations and Correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model, The HotQCD Collaboration: A. Bazavov, Tanmoy Bhattacharya, C. E. DeTar, H.-T. Ding, Steven Gottlieb, Rajan Gupta, P. Hegde, Urs Heller, F. Karsch, E. Laermann, L. Levkova, Swagato Mukherjee, P. Petreczky, Christian Schmidt, R. A. Soltz, W. Soeldner, R. Sugar, and Pavlos M. Vranas, Phys Rev. D 86, 034509 (2012) [arXiv:1203.0784].

Neutral B-meson mixing from three-flavor lattice QCD: Determination of the SU(3)-breaking ratio $\xi$}, The Fermilab Lattice and MILC Collaborations: A. Bazavov, C. Bernard, C. M. Bouchard, C. DeTar, M. Di Pierro, A. X. El-Khadra, R. T. Evans, E. D. Freeland, E. Gamiz, Steven Gottlieb, U. M. Heller, J. E. Hetrick, R. Jain, A. S. Kronfeld, J. Laiho, L. Levkova, P. B. Mackenzie, E. T. Neil, M. B. Oktay, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Phys. Rev. D86, 034503 (2012) [arXiv:1205.7013].

Refining new-physics searches in B to D tau nu decay with lattice QCD, The Fermilab Lattice and MILC Collaborations: Jon A. Bailey, A. Bazavov, C. Bernard, C. M. Bouchard, C. DeTar, Daping Du, A. X. El-Khadra, J. Foley, E. D. Freeland, E. Gamiz, Steven Gottlieb, U. M. Heller, Jongjeong Kim, A. S. Kronfeld, J. Laiho, L. Levkova, P. B. Mackenzie, Y. Meurice, E. T. Neil, M. B. Oktay, Si-Wei Qiu, J. N. Simone, R. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou, Phys. Rev. Lett. 109, 071802 (2012) [arXiv:1206.4992].

Lattice QCD ensembles with four flavors of highly improved staggered quarks, The MILC Collaboration: A. Bazavov, C. Bernard, C. DeTar, W. Freeman, Steven Gottlieb, U. M. Heller, J. E. Hetrick, J. Komijani, J. Laiho, L. Levkova, J. Osborn, R. L. Sugar, D. Toussaint, R. S. Van de Water, Ran Zhou, Phys. Rev. D87, 054505 (2013) [arXiv:1212.4768].

Neutral B Mixing in Staggered Chiral Perturbation Theory, C. Bernard (The MILC Collaboration), Phys. Rev. D87, 114503 (2013) [arXiv:1303.0435]. On the foundations of partially quenched chiral perturbation theory, C. Bernard and M. Golterman, Phys. Rev. D 88, 014004 (2013) [arXiv:1304.1948].

Trebotich , David

S. Molins, D. Trebotich, C. I. Steefel and C. Shen, "An investigation of the effect of pore scale flow on average geochemical reaction rates using direct numerical simulation" , Water Resour. Res., 48(3) W03527, doi:10.1029/2011WR011404 (2012).

Tsung , Frank

B. J. Winjum, R. L. Berger, T. Chapman, J. W. Banks, S. Brunner, “Kinetic simulations of the self-focusing and dissipation of finite-width electron plasma waves.” Phys. Rev. Lett., 111, 105002 (2013).

B. J. Winjum, J. E. Fahlen, F. S. Tsung, W. B. Mori, “Anomalously hot electrons due to rescattering of stimulated Raman scattering in the kinetic regime.” Phys. Rev. Lett. 110, 165001 (2013).

I. N. Ellis, D. J. Strozzi, B. J. Winjum, F. S. Tsung, T. Grismayer, W. B. Mori, J. E. Fahlen, E. A. Williams, “Convective Raman amplification of light pulses causing kinetic inflation in inertial fusion plasmas.” Phys. Plasmas 19, 112704 (2012).

Tyson , Trevor

T. Yu, P. Gao, T. Wu, T. A. Tyson, and R. Lalancette, "Ferroelectricity in Single Crystal InMnO3", Appl. Phys. Lett. 102, 172901 (2013).

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).

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).

Uberbacher , Edward

Pavan K. GhattyVenkataKrishna, Edward C. Uberbacher, Xiaolin Cheng; Effect of Amyloid β hairpinÕs structure on the handedness of helices formed by its aggregates; FEBS Letters; dx.doi.org/10.1016/j.febslet.2013.06.050 Journal Cover 2013

Pavan K. GhattyVenkataKrishna, Barmak Mostofian; Dynamics of water in the Amyloid β sheet amphiphilic pores; Chemical Physics Letters; dx.doi.org/10.1016/j.cplett.2013.07.026

Pavan K. GhattyVenkataKrishna, Neelima Chavali, Edward C. Uberbacher; Flexibility of active-site gorge aromatic residues and non-gorge aromatic residues in acetylcholinesterase Chemical Papers;

Pavan K. GhattyVenkataKrishna, Emal M. Alekozai, Gregg T. Beckham, Michael F. Crowley, Edward C. Uberbacher, Xiaolin Cheng; Initial recognition of a cellodextrin chain in the cellulose-binding tunnel may affect cellobiohydrolase directional specificity; Biophysical Journal 104(4) 904Ð912;

Emal M. Alekozai, Pavan K. GhattyVenkataKrishna, Edward C. Uberbacher, Michael F. Crowley, Jeremy C. Smith, Xiaolin Cheng; Simulation analysis of the cellulase Cel7A carbohydrate binding module on the surface of the cellulose Iβ; Cellulose; doi: 10.1007/s10570-013-0026-0

Umstadter , Donald

S. Banerjee, S. Y. Kalmykov, N. D. Powers, G. Golovin, V. Ramanathan, N. J. Cunningham, K. J. Brown, S. Chen, I. Ghebregziabher, B. A. Shadwick, D. P. Umstadter, B. M. Cowan, D. L. Bruhwiler, A. Beck, and E. Lefebvre, Stable, tunable, quasimonoenergetic electron beams produced in a laser wakefield near the threshold for self-injection, Phys. Rev. ST - Accel. Beams 16, 031302 (2013); doi: 10.1103/PhysRevSTAB.16.031302

Van Veenendaal , Michel

1. "Uncovering selective excitations using the resonant profile of indirect inelastic x-ray scattering in correlated materials: observing two-magnon scattering and relation to the dynamical structure factor", C. J. Jia, C.-C. Chen, A. P. Sorini, B. Moritz, and T. P. Devereaux, New Journal of Physics 14, 113038 (2012).

2. "Doping evolution of the oxygen K-edge x-ray absorption spectra of cuprate superconductors using a three-orbital Hubbard model," C.-C. Chen, M. Sentef, Y. F. Kung, C. J. Jia, R. Thomale, B. Moritz, A. P. Kampf, and T. P. Devereaux, Physical Review B 87, 165144 (2013).

Van , Chris de

A. Roy, A. Janotti, and C. G. Van de Walle, "Effect of transition-metal additives on hydrogen desorption kinetics of MgH2", Appl. Phys. Lett. 102, 033902 (2013). K. Hoang and C. G. Van de Walle, "LiH as a Li+ and H- ion provider", Solid State Ionics (in press).

J. Noffsinger, E. Kioupakis, C. G. Van de Walle, S. G. Louie, and M. L. Cohen, "Phonon-assisted optical absorption in Si from first-principles," Phys. Rev. Lett. 108, 167402 (2012).

A. Alkauskas, J. L. Lyons, D. Steiauf, and C. G. Van de Walle, "First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO," Phys. Rev. Lett. 109, 267401 (2012).

E. Kioupakis, Q. Yan, and C. G. Van de Walle, "Interplay of polarization fields and Auger recombination in the efficiency droop of nitride light-emitting diodes," Appl. Phys. Lett. 101, 231107 (2012).

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., accepted.

Varga , Kalman

Vladimir A. Goncharov; Nonlinear optical response in solids from time-dependent density-functional theory simulations; The Journal of Chemical Physics

Vary , James

A. Dreyfuss, K. D. Launey, T. Dytrych, J. P. Draayer and C. Bahri, "Microscopic description of the elusive Hoyle state," J. Phys.: Conf. Ser. 403 (2012) 012024

T Dytrych, J. P. Draayer, K. D. Launey, M. A. Caprio and D Langr, "Symmetry-Guided Ab Initio Approach to Light and Medium-Mass Nuclei", J. Phys.: Conf. Ser. 403 (2012) 012015

M. A. Caprio, P. Maris and J. P. Vary, "The no-core shell model with general radial bases," J. Phys. Conf. Ser. 403 012014 (2012)

S. A. Coon, et al., "Convergence properties of ab initio calculations of light nuclei in a harmonic oscillator basis," Phys. Rev. C 86, 054002 (2012)

P. Maris, et al., C. Yang and Z. Zhou, "Large-scale ab initio CI calculations for light nuclei," J. Phys. Conf. Ser. 403 012019 (2012)

B. R. Barrett, P. Navratil and J. P. Vary, "Ab Initio No Core Shell Model," invited review paper, Prog. Part. Nucl. Phys. 69, 131 (2013)

P. Maris, J. P. Vary and P. Navratil, "Structure of A = 7 & 8 nuclei with two- plus three- nucleon interactions from chiral effective field theory," Phys. Rev. C87, 014327 (2013)

P. Maris, et al., "No core CI calculations for light nuclei with chiral 2- and 3-body forces," J. Phys. Conf. Ser. 454, 012063 (2013)

M.A. Caprio, P. Maris and J.P. Vary, "Emergence of rotational bands in ab initio no-core configuration interaction calculations of light nuclei," Phys. Letts. B 719, 179 (2013)

J. P. Vary, X. Zhao, A. Ilderton, H. Honkanen, P. Maris and S. J. Brodsky, "Basis Light-Front Quantization: a new approach to non-perturbative scattering and time-dependent production processes," Acta Phys. Polon. Supp. 6, 257(2013)

P. Maris, P. Wiecki, Y. Li, X. Zhao and J. P. Vary, "Bound state calculations in QED and QCD using Basis Light-Front Quantization," Acta Phys. Polon. Supp. 6, 321(2013)

P. Maris and J. P. Vary, "Ab initio Nuclear Structure Calculations of p-Shell Nuclei with JISP16," Invited mini-review paper, Int. J. Mod. Phys. E 22, 1330016 (2013)

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

E.D. Jurgenson, P. Maris, R.J. Furnstahl, P. Navratil, W.E. Ormand, J.P. Vary, "Structure of p-shell nuclei using three-nucleon interactions evolved with the similarity renormalization group," Phys. Rev. C 87, 054312 (2013)

S. Bogner, et al., "Computational Nuclear Quantum Many-Body Problem: The UNEDF Project," Comp. Phys. Comm., 184, 2235 (2013)

X. Zhao, A. Ilderton, P. Maris and J. P. Vary, "Scattering in Time-dependent Basis Light Front Quantization," Phys. Rev. D 88, 065014 (2013)

P. Maris, "Ab initio calculations for Be-isotopes with JISP16," J. Phys. Conf. Ser. 445, 012035 (2013)

H. M. Aktulga, C. Yang, E. G. Ng, P. Maris and J. 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); DOI: 10.1002/cpe.3129 wileyonlinelibrary.com

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, et al., "In-Medium Similarity Renormalization Group with Chiral Two- Plus Three-Nucleon Interactions," Phys. Rev. C 87, 034307 (2013)

S. Binder, J. Langhammer, A. Calci, P. Navr���til, R. Roth, "Ab Initio Calculations of Medium-Mass Nuclei with Explicit Chiral 3N Interactions," Phys. Rev. C 87, 021303(R) (2013) Editors' Suggestion

Venugopalan , Raju

These two publications contain the scientific results obtained through the use of the NERSC facility over the past two years: Comparison of the Color Glass Condensate to di-hadron correlations in proton-proton and proton- nucleus collisions Kevin Dusling (North Carolina State U.), Raju Venugopalan (Brookhaven). Feb 27, 2013. 24 pp. Published in Phys.Rev. D87 (2013) 094034 DOI: 10.1103/PhysRevD.87.094034 e-Print: arXiv:1302.7018 [hep-ph]

Explanation of systematics of CMS p+Pb high multiplicity di-hadron data at s√NN=5.02 TeV Kevin Dusling (North Carolina State U.), Raju Venugopalan (Brookhaven). Nov 2012. 12 pp. Published in Phys.Rev. D87 (2013) 5, 054014 DOI: 10.1103/PhysRevD.87.054014 e-Print: arXiv:1211.3701 [hep-ph]

Vuduc , Rich

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.

Jee Choi, Dan Bedard, Rob Fowler, and Richard Vuduc. A roofline model of energy. In Proc. IEEE Int’l. Parallel and Distributed Processing Symp. (IPDPS), Boston, MA, USA, May 2013.

William B. March, Kenneth Czechowski, Marat Dukhan, Thomas Benson, Dongryeol Lee, Andrew J. Connolly, Richard Vuduc, Ed- mond Chow, and Alexander G. Gray. Optimizing the computation of n-point correlations on large-scale astronomical data. In Proc. ACM/IEEE Conf. Supercomputing (SC), November 2012.

Wallace , Adam

(1) Wallace, A. F., Hedges, L. O., Fernandez-Martinez, A., Raiteri, P., Gale, J. D., Waychunas, G. A., Whitelam, S., Banfield, J. F., De Yoreo, J. J. (2013) Microscopic Evidence for Liquid-Liquid Separation in Supersaturated CaCO3 Solutions. Science, 341, 885�889. In Press:

(2) Hamm, L., Wallace, A. F., Bourg, I. C., Rotenberg, B. (2013) Molecular Simulation of CO2- and CO3- Brine-Mineral Systems. In Geochemistry of Geologic CO2 Sequestration, Reviews in Mineralogy and Geochemistry v. XX; DePaolo, D. J.; Cole, D. R.; Navrotsky, A.; Bourg, A. C., Eds.; Mineralogical Soc. Am.

(3) Wallace, A. F. (2013) Replica Exchange Methods in Biomineral Simulations. In Research Methods in BIomineralization Science, Methods in Enzymology v. 532; De Yoreo, J., Ed.; Academic Press.

(4) Wallace, A. F.; De Yoreo, J. J. Application of Enhanced Sampling Approaches to the Early Stages of Mineralization (2014) In Biomineralization Sourcebook: Characterization of Biominerals and Biomimetic Materials; DiMasi, E.; Gower, L. B., Eds.; CRC Press.

Waltz , Ronald

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 Alfvén Eigenmodes Driven by Energetic Particles in a DIII-D 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. (2012)

E. Belli and J. Candy, “Full Linearized Fokker-Planck Collisions in Neoclassical Transport Simulations,” Plasmas Phys. Control. Fusion 54, 015015 (2012).

N.M. Ferraro, “Symmetries of Resistive Two-Fluid Magnetohydrodynamics under Reversal of Toroidal Field, Current, and Rotation,” Phys. Plasmas 19, 014505 (2012).

N.M. Ferraro, “Calculations of Two-Fluid Linear Response to Non-Axisymmetric Fields in Tokamaks,” Phys. Plasmas 19, 056105 (2012).

C. Holland, J.C. DeBoo, T.L. Rhodes, L. Schmitz, J.C. Hillesheim, G. Wang, A.E. White, M.E.Austin,E.J. Doyle, W.A. Peebles, C.C. Petty, L. Zeng and J. Candy, “Testing Gyrokinetic Simulations ofElectron Turbulence,” Nucl. Fusion 52, 063028 (2012).

C. Holland, C.C. Petty, L. Schmitz, K.H. Burrell, G.R. McKee, T.L. Rhodes and J. Candy, “Progress in GYRO Validation Studies of DIII-D H-Mode Plasmas,” Nucl. Fusion 52, 114007 (2012).

V.A. Izzo, D.A. Humphrey, and M. Kornbluth, “Analysis of Shot-to-Shot Variability in Post Disruption Runaway Electron Currents for Diverted DIII-D Discharges,” Plasmas Phys. Control. Fusion 54, 095002 (2012).

P.B. Snyder, T.H. Osborne, K.H. Burrell, R.J. Groebner, A.W. Leonard, R. Nazikian, D.M. Orlov, O. Schmitz, M.R. Wade, and H.R. Wilson, “The EPED Pedestal Model and ELM Suppressed Regimes: Studies of Quiescent H-Mode and Development of a Model for ELM Suppression via ResonantMagnetic Perturbations,” Phys. Plasmas 19, 056115 (2012).

A.D. Turnbull, “Plasma Response Models for Non-Axisymmetric Perturbations,” Nucl. Fusion 52,054016 (2012).

R.E. Waltz and F.L. Waelbroeck, “Gyrokinetic Simulations with External Resonant Magnetic Field Perturbations: Island Torque and Non-Ambipolar Transport with Plasma Rotation,” Phys. Plasmas19, 032508 (2012).Perturbations: Island Torque and Non-Ambipolar Transport with Plasma Rotation,” Phys. Plasmas19, 032508 (2012).

Wang , Cai-Zhuang

M. C. Nguyen, L.Q. Ke, X. Zhao, V. P. Antropov, C. Z. Wang, K. M. Ho, "Atomic Structure and Magnetic Properties of HfCo7 Alloy", IEEE TRANSACTIONS ON MAGNETICS Volume:49 Issue:7 Pages:3281-3283 (2013)

[1]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. accepted.

[2]G. Q. Yue, S. Wu, B. Shen, S. Y. Wang, C. Z. Wang, K. M. Ho, M. J. Kramer and L. Y. Chen, “Effects of strontium impurity on the structure and dynamics of Al88Si12 liquid”, J. Phys. Condensed Matter, 25, 245102, (2013).

[3] M. I. Mendelev, M. J. Kramer, S. G. Hao, K. M. Ho, and C. Z. Wang, “Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy”, Phil. Mag. 92, 4454 (2012).

[4] M. I. Mendelev, M. J. Kramer, S. G. Hao, K. M. Ho, and C. Z. Wang,“Computer simulation of the structure of MZr2 liquid and amorphous alloys” Phil. Mag. 92, 4098 (2012).

Wang , Haobin

1. H. Wang and M. Thoss, "Numerically exact, time-dependent study of correlated electron transport in model molecular junctions", J. Chem. Phys., 138, 134704 (2013).

2. E. Y. Wilner, H. Wang, G. Cohen, M. Thoss, and E. Rabani, "Bistability in a nonequilibrium quantum system with electron-phonon interactions", Phys. Rev. B, 88, 045137 (2013).

3. Z. G. Yu, F. Ding, and H. Wang, "Hyperfine interaction and its effects on spin dynamics in organic solids", Phys. Rev. B, 87, 205446 (2013).

4. H. Wang and M. Thoss, "A Multilayer Multiconfigurational Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering State Representation", J. Phys. Chem. A, 117, 7431 (2013).

Wang , Jianwei

1. J.W. Wang, R. C. Ewing, and U. Becker (2013) Electronic structure and stability of hyperstoichiometric UO2+x under pressure. Physical Review B, 88. 024109.

2. J.W. Wang, M. Lang, R.C. Ewing, and U. Becker (2013) Multi-scale simulation of structural heterogeneity of swift-heavy ion tracks in complex oxides. Journal of Physics: Condensed Matter, 25, 135001. DOI: 10.1088/0953-8984/25/13/135001.

3. J.W. Wang and U. Becker (2013) Activation energetics of actinide diffusion in UO2 from first-principles calculations. Journal of Nuclear Materials, 433, 424-430. DOI: 10.1016/j.jnucmat.2012.10.011

Wang , Lin-Wang

(1) L.R. Baker, G. Kennedy, M. Van Spronsen, A. Hervier, X. Cai, S. Chen. L.W. Wang, G.A. Somorjai, "Furfuraldehyde hydrogeneraton on titanium oxide-supported platinum nanoparticles studied by sum frequency generation vibrational spectroscopy: acid-base catalysis explains the molecular origin of strong metal-support interactions" J. Amer. Chem. Soc. 134, 14208 (2012).

(2) L. Shi, L.W. Wang, "Ab initio calculations of deep level carrier nonradiative recombination rates in bulk semiconductors", Phys. Rev. Lett. 109, 245501 (2012).

(3) H. Zheng, U. Mirsaidov, L.W. Wang, P. Matsudaira, "Electron beam manipulation of nanoparticles", Nano. Lett. 12, 5644 (2012).

(4) G. Zhang, A. Canning, N. Gronbech-Jensen, S. Derenzo, L.W. Wang, "Shallow impurity level calculations in semiconductors using ab initio method", Phys. Rev. Lett 110, 166404 (2013).

(5) 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. (in press).

(6) C. Kisielowski, L.W. Wang, P. Specht, H. A. Calderon, B. Barton, B. Jiang, J. H. Kang, R. Cieslinski, "Real-time sub-angstrom imaging of reversible and irreversible conformations in Rhodium catalysts and graphene" Phys. Rev. B 88, 024305 (2013).

(7) M. Wu, X. Xiao, N. Vukmirovic, S. Xun, P. Das , X. Song, P. Olalde-Velasco, D. Wang, A. Weber, L.W. Wang, V. Battaglia, W. Yang, G. Liu, "Toward an Ideal Polymer Binder Design for High-Capacity Battery Anodes", J. Amer. Chem. Soc. 135, 12048 (2013).

(8) W. Wang, S. Chen, P.X. Yang, C.G. Duan, L.W. Wang, "Si:WO3 heterostructure for Z-scheme water splitting: an ab initio study" J. Mat. Chem. A 1, 1078 (2013).

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

(10) 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 (in press)

Wang , Sanwu

1. Shi-Yu Liu, Jia-Xiang Shang, Fu-He Wang, Shiyang Liu, Yue Zhang, Dejun Li, Darwin Shields, Wenhua Xue, Yingdi Liu, Hongli Dang, and Sanwu Wang, Oxidation of the two-phase Nb/Nb5Si3 composite: The role of energetics, thermodynamics, segregation, and interfaces, Journal of Chemical Physics 138, 014708 (2013).

2. 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(in press).

Wang , Shaoheng

IPAC13, "Rf System Requirements for JLab’s MEIC Collider Ring", Shanghai, China

Wang , Yi

Yi Wang, Chris Nelson, Alexander Melville, Benjamin Winchester, Shunli Shang, Zi-Kui Liu, Darrell G. Schlom, Xiaoqing Pan, and Long-Qing Chen, “BiFeO3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory+U Study”, Phys. Rev. Lett. 110, 267601 (2013).

Yi Wang, Lei A. Zhang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, “Accurate Calculation of Phonon Dispersions of CaF2 and CeO2, Phys. Rev. B 88, 024304 (2013).

Yi Wang, Shunli Shang, Long-Qing Chen, and Zi–Kui Liu, “Density functional theory based database development and CALPHAD automation”, JOM (Accepted, to be published in November 2013).

Warren , Michael

Michael S. Warren, "2HOT: An Improved Parallel Hashed Oct-tree N-body Algorithm for Cosmological Simulation," Supercomputing '13, Denver CO (2013) (in press, Best Paper Finalist)

Washington , Warren

Arblaster, J.M. and L.V. Alexander, 2012: The impact of the El Ni�o Southern Oscillation on maximum temperature extremes. Geophys. Res. Lett., 39, L20702, doi:10.1029/2012GL053409. Branstator, G. and H. Teng, 2012: Potential impacts of initialization on CMIP5 decadal predictions. Geophys. Res. Lett., 39, L12703. doi:10.1029/2012GL051974.

Branstator, G., H. Teng, G.A. Meehl, M. Kimoto, J.R. Knight, M. Latif, and A. Rosati, 2012: Systematic estimates of initial value decadal predictability for six AOGCMs. J. Climate, 25. 1827-1846. Hu, A., G. A. Meehl, W. Han, B. Otto-Bliestner, A. Abe-Ouchi, and N. Rosenbloom, 2013a: Effects of the Bering Strait closure on AMOC and global climate under different background climates. Progress in Oceanography, accepted. Hu, A., G.A. Meehl, W. Han, J. Yin, B. Wu, and M. Kimoto, 2013b: Influence of continental ice retreat on future global climate, J. Climate, 26, 3087-3111. doi:10.1175/JCLI-D-12-00102.1

Kravitz, B., K. Caldeira, O. Boucher, A. Robock, P. J. Rasch, K. Alterskjr, D. B. Karam, J. N. S. Cole, C. L. Curry, J. M. Haywood, P. J. Irvine, D. Ji, A. Jones, D. J. Lunt, J. E. Kristjnsson, J. Moore, U. Niemeier, H. Schmidt, M. Schulz, B. Singh, S. Tilmes, S. Watanabe, and J.-H. Yoon; 2013: Climate model response from the Geoengineering Model Intercomparison Project (GeoMIP). J. Geophys. Res., 118, 8320-8332, doi:10.1002/jgrd.50646.

Liu, W., Z. Liu, and A. Hu, 2013: The stability of an evolving Atlantic meridional overturning circulation. Geophys. Res. Lett., 40, 1562-1568, doi:10.1002/grl.50365.

Meehl, G.A., J.M. Arblaster and G. Branstator, 2012: Mechanisms contributing to the warming hole and the consequent U.S. east-west differential of heat extremes, J. Climate, 25, 6394�6408. doi:10.1175/JCLI-D-11-00655.1.

Meehl, G.A., A. Hu, C. Tebaldi, J.M. Arblaster, W.M. Washington, H. Teng, B. Sanderson, T. Ault, W.G. Strand and J.B. White III, 2012: Relative outcomes of climate change mitigation related to global temperature versus sea level rise. Nature Climate Change, 2, 576-580. Meehl, G.A., W.M. Washington, J.M. Arblaster, A. Hu, H. Teng, J.E. Kay, A. Gettelman, D.M. Lawrence, B.M. Sanderson, and W.G. Strand, 2013: Climate change projections in CESM1(CAM5) compared to CCSM4. Journal of Climate, 26, 6287-6308. Meehl, G.A. and coauthors, 2013: Decadal climate prediction: An update from the trenches. Bull. Amer. Meteorol. Soc., doi:10.1175/BAMS-D-12-00241.1.

Meehl, G.A., J.M. Arblaster, and D.R. Marsh, 2013: Could a future Grand Solar Minimum like the Maunder Minimum stop global warming? Geophys. Res. Lett., 13 May 2013. doi: 10.1002/grl.50361

Meehl G.A., A. Hu, J.M. Arblaster, J. Fasullo, K. Trenberth, 2013: Externally forced and internally generated decadal climate variability associated with the Interdecadal Pacific Oscillation. J. Climate, 26, 7298-7310.

Sanderson, B.M., 2013: On the estimation of systematic error in regression-based predictions of climate sensitivity. Climatic Change, 118:3-4, 757-770.

Sanderson, B.M. and K.M. Shell, 2012: Model-Specific Radiative Kernels for Calculating Cloud and Noncloud Climate Feedbacks, J. Climate, 25, 7607-7624. Teng, H., W. M. Washington, G. Branstator, G. A. Meehl, J.-F. Lamarque, 2012: Potential impacts of Asian carbon aerosols on future US warming. Geophy. Res. Lett., 39, L11703, doi:10.1029/2012GL051723.

Teng, H., G. Branstator, H. Wang, G.A. Meehl and W. M. Washington, 2013: A midlatitude circulation pattern that may enhance subssubseasonal prediction of US heat waves. Nature Geoscience, accepted.

Weber , William

1. M. Backman, F. Djurabekova, O. H. Pakarinen, K. Nordlund, Y. Zhang, M. Toulemonde, and W. J. Weber, Cooperative effect of electronic and nuclear stopping on ion irradiation damage in silica, J. Physics D: Applied Physics 45 [50]: 505305 (2012).

2. H. Y. Xiao, Y. Zhang, and W. J. Weber, Thermodynamic properties of CexTh1-xO2 solid solution from first-principles calculations, Acta Materialia 61 [2]: 467-476 (2013).

3. M. Backman, M. Toulemonde, O. H. Pakarinen, N. Juslin, F. Djurabekova, K. Nordlund, A. Debelle, and W. J. Weber, Molecular dynamics simulations of swift heavy ion induced defect recovery in SiC, Computational Materials Science 67: 261-265 (2013).

4. M. Backman, F. Djurabekova, O. H. Pakarinen, K. Nordlund, Y. Zhang, M. Toulemonde, and W. J. Weber, Atomistic Simulation of MeV Ion Irradiation of Silica, Nucl. Instrum. and Methods in Physics Research B 303: 128-131 (2013).

5. T. Oda, Y. Zhang, and W. J. Weber, Optimization of a hybrid exchange-correlation functional for silicon carbides, Chemical Physics Letters 579: 58-63 (2013).

6. B. Liu, H. Y. Xiao, Y. Zhang, and W. J. Weber, Ab initio molecular dynamics simulations of overlapping recoil events in ThO2, J. Physics: Condensed Matter 25 [39]: 395004 (2013).

7. H. Y. Xiao, Y. Zhang, and W. J. Weber, Stability and migration of charged oxygen interstitials in ThO2 and CeO2, Acta Materialia (2013) in press (A-13-1477R2).

8. T. Oda, Y. Zhang, and W. J. Weber, Study of intrinsic defects in 3C-SiC using first principles calculations with a hybrid functional, Journal of Chemical Physics (2013) in press (027337JCP).

Wehner , Michael

O'Brien, T. A., Collins, W. D., Li, F., Rauscher, S. A., Ringler, T. D., Taylor, M., Hagos, S. M., Leung, L. R., Observed Scaling in Clouds and Precipitation and Scale Incognizance in Regional to Global Atmospheric Models, Accepted in Journal of Climate (2013). http://dx.doi.org/10.1175/JCLI-D-13-00005.1 doi:10.1175/JCLI-D-13-00005.1

Daithi A. Stone, Christopher J. Paciorek, Prabhat, Pardeep Pall, Michael Wehner (2013) Inferring the anthropogenic contribution to local temperature extremes. To appear in Proceedings of the National Academy of Sciences. Published ahead of print March 19, 2013, doi:10.1073/pnas.1221461110

Fuyu Li, William D. Collins, Michael F. Wehner, Ruby L. Leung (2013), Hurricanes in an aquaplanet world: implications of the impacts of external forcing and model horizontal resolution, . Journal of Advances in Modeling Earth Systems, 5, doi:10.1002/jame.20020.

Wei , Suhuai

(1) B. Huang, H. J. Xiang, and S.-H. Wei, Chemical functionalization of silicene: Spontaneous structural transition and exotic electronic properties. Phys. Rev. Lett. (in press).

(2) 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. (in press).

(3) J. Ma, D. Kuciauskas, D. Albin, R. Bhattacharya, M. Reese, T. Barnes, J. V. Li, T. Gessert, and S.-H. Wei, Dependence of the minority-carrier lifetime on the stoichiometry of CdTe using time-resolved photoluminescence and first-principles calculations. Phys. Rev. Lett. 111, 067402 (2013).

(4) J. Kang, G. C. Glatzmaier, and S.-H. Wei, Origin of the bismuth-induced decohesion of nickel and copper grain boundaries. Phys. Rev. Lett. 111, 055502 (2013).

(5) J. Ma and S.-H. Wei, Origin of novel diffusions of Cu and Ag in semiconductors: The case of CdTe. Phys. Rev. Lett. 110, 235901 (2013).

(6) H. J. Xiang, B. Huang, E. Kan, S.-H. Wei, and X. G. Gong, Towards direct-gap silicon phases by the inverse band structure design approach. Phys. Rev. Lett. 110, 118702 (2013).

(7) Overcoming the phase inhomogeneity in chemically functionalized graphene: The case of graphene oxides. B. Huang, H. Xiang, Q. Xu, and S.-H. Wei, Phys. Rev. Lett. 110, 085501 (2013).

(8) M. Dvorak, S.-H. Wei, and Z. Wu, Origin of the variation of exciton binding energy in semiconductors. Phys. Rev. Lett. 110, 016402 (2013).

(9) J. Kang, Y.-H. Kim, G. C. Glatzmaier, and S.-H. Wei, Origin of anomalous strain effects on the molecular adsorption on boron-doped graphene, J. Chem. Phys. 139, 044709 (2013).

(10) Q. Xu, S. F. Cheah, and Yufeng Zhao, Initial reduction of the NiO(100) surface in hydrogen. J. Chem. Phys. 139, 024704 (2013).

(11) H.-X. Deng, S.-S. Li, J. Li, A. Walsh, and S.-H. Wei, Electronic origin of the conductivity imbalance between covalent and ionic amorphous semiconductors. Phys. Rev. B 87, 125203 (2013).

Weinstein , Harel

1. How cholestero tilt modulates the mechanical properties of saturated and unsaturated lipid membranes. G. Khelashvili, D. Harries. J. Phys. Chem. B. 2013, 117:2411-2421.

2. How sterol tilt regulates properties and organization of lipid membranes and membrane insertions. G. Khelashvili, D. Harries. Chem. Phys. Lipids 2013, 169:113-123. The special issue on “Computational approaches to understanding lipid-protein interactions”.

3. Calculating the bending modulus for multi-component lipid membranes in different thermodynamic phases. G. Khelashvili, B. Kollmitzer, P. Heftberger, G. Pabst, D. Harries. JCTC 2013, 9:3866-3871.

4. The membrane protein LeuT in micellar systems: aggregation dynamics and detergent binding to the S2 site. G. Khelashvili, M. V. LeVine, L. Shi, M. Quick, J. Javitch, and H. Weinstein. JACS 2013, in press, dx.doi.org/10.1021/ja405984v

5. The cost of living in the membrane: A case study of hydrophobic mismatch for the multi-segment protein LeuT. S. Mondal, G. Khelashvili, L. Shi, and H. Weinstein – Chem. Phys. Lipids. 2013, 169:27-38. The article was featured among the most accessed.

6. De novo mutation in the dopamine transporter gene associates dopamine dysfunction with autism spectrum disorder. Peter J. Hamilton, Nicholas G. Campbell, Shruti Sharma, Kevin Erreger, Freja Herborg Hansen, Christine Saunders, Andrea N. Belovich, NIH ARRA Autism Sequencing Consortium, Michelle A. Sahai, Edwin H. Cook, Ulrik Gether, Hassane S. Mchaourab, Heinrich J.G. Matthies, Jim S. Sutcliffe, and Aurelio Galli - Mol. Psychiatry 2013 – in press, doi: 10.1038/mp.2013.102

7. How the dynamic properties and functional mechanism of GPCRs are modulated by their coupling to the membrane environment. S. Mondal, G. Khelashvili, N. Johner, and H. Weinstein G Protein-Coupled Receptors – Modeling and Simulation ; Advances in Experimental Medicine and Biology series; Springer; Ed: M. Filizola – in press

8. Membrane driven spatial organization of GPCRs. S. Mondal, J. M. Johnston, H. Wang, G. Khelashvili, M. Filizola, H. Weinstein – Nat Scientific Reports 2013, in press

Werthimer , Dan

Park, G., Koo, B.-C., Gibson, S. J., Kang, J.-h., Lane, D. C., Douglas, K. A., Peek, J. E. G., Korpela, E. J., Heiles, C. E., and Newton, J. H., "Hi Shells and Supershells in the I-GALFA Hi 21-cm Line Survey: I. Fast-Expanding Hi Shells Associated with Supernova Remnants," Accepted to Astrophys. J. (June 2013).

Von Korff, J., Demorest, P., Heien, E., Korpela, E., Werthimer, D., Cobb, J., Lebofsky, M., Anderson, D., Bankay, B., and Siemion, A., "Astropulse: A Search for Microsecond Transient Radio Signals Using Distributed Computing. I. Methodology", Astrophys. J. 767, 40 (Apr. 2013).

Siemion, A. P. V., Demorest, P., Korpela, E., Maddalena, R. J., Werthimer, D., Cobb, J., Howard, A. W., Langston, G., Lebofsky, M., Marcy, G. W., and Tarter, J., "A 1.1 to 1.9 GHz SETI Survey of the Kepler Field: I. A Search for Narrow-band Emission from Select Targets," Astrophys. J. 767, 94 (Apr. 2013).

Saul, D. R., Peek, J. E. G., Grcevich, J., Putman, M. E., Douglas, K. A., Korpela, E. J., Stanimirovi;, S., Heiles, C., Gibson, S. J., Lee, M., Begum, A., Brown, A. R. H., Burkhart, B., Hamden, E. T., Pingel, N. M., and Tonnesen, S., "The GALFA-H I Compact Cloud Catalog," Astrophys. J. 758, 44 (Oct. 2012).

Whangbo , Myung

(1) Koo, Hyun-Joo; Whangbo, Myung-Hwan, “Analysis of the magnetic structure of the manganese oxychalcogenides R2Mn2Se2O (R = LaO, BaF) by density functional calculations”, J. Mag. Mag. Mater. 324, 3859 (2012).

(2) E. E. Kasapbasi and M.-H. Whangbo, “Density functional investigation of the water oxidation by iron complexes based on tetradentate nitrogen ligands”, Inorg. Chem. 51, 10850 (2012).

(3) S. Lapidus, J. L Manson, H. S. Park, A. J. Clement, P. Goddard, S. Ghannadzadeh, T. Lancaster, J. S. Moeller, S. J Blundell, M. T. F. Telling, M.- H. Whangbo, J. Kang and J. A Schlueter, “Antiferromagnetic Ordering Through a Hydrogen-bonded Network in the Molecular Solid CuF(H2O)2(3-Chloropyridine)”, Chem. Commun. 49, 499 (2013).

(4) E. E. Kasapbasi and M.-H. Whangbo, “On the nature of the photochemical reaction of polypyridyl Ru(II) complexes leading to sunlight-tochemical energy conversion: density functional analysis”, RSC Advances 3, 9414 (2013).

(5) Z. X. Wang, P. Jain, K.-Y. Choi, J. van Tol, A. K. Cheetham, H. W. Kroto, H.-J. Koo, H. D. Zhou, J. M. Hwang, E. S. Choi, M.-H. Whangbo, and N. S. Dalal, “Dimethylammonium copper formate [(CH3)2NH2]Cu(HCOO)3: A metal-organic framework with quasi-one-dimensional antiferromagnetism and magnetostriction”, Phys. Rev. B, 87, 224406 (2013).

(6) T. V. Brinzari, P. Chen, Q.-C. Sun, J. Liu, L.-C. Tung, Y. Wang, J. A. Schlueter, J. Singleton, J. L. Manson, M.-H. Whangbo, A. P. Litvinchuk, and J. L. Musfeldt, “Quantum Critical Transition Amplifies Magnetoelastic Coupling in Mn[N(CN)2]2”, Phys. Rev. Lett., 110, 237202 (2013).

(7) K. Hakouk, P. Deniard, L. Lajaunie, C. Guillot-Deudon, S. Harel, Z. Y. Wang, B. B. Huang, H.-J. Koo, M.-H. Whangbo, S. Jobic and R. Dessapt, “Novel Soft- Chemistry Route of Ag2Mo3O10•2H2O Nanowires and in Situ Photogeneration of a Ag@ Ag2Mo3O10•2H2O Plasmonic Heterostructure”, Inorg. Chem., 52, 6440 (2013).

(8) Z. Guguchia, K. Caslin, R. K. Kremer, H. Keller, A. Shengelaya, A. Maisuradze, J. L. Bettis, , Jr., J. Koehler, A. Bussmann-Holder, and M.-H. Whangbo, “Nonlinear pressure dependence of TN in almost multiferroic EuTiO3”, J. Phys. Condens. Mater. 25, 376002 (2013).

(9) G. Nénert, J. L. Bettis, Jr., R. K. Kremer, H. Ben Yahia, C. Ritter, E. Gaudin, O. Isnard, M.-H. Whangbo, “Magnetic Properties of the RbMnPO4 Zeolite- ABW-Type Material: A Frustrated Zigzag Spin Chain”, Inorg. Chem. 52, 9627 (2013).

(10) G. Nénert, H.-J. Koo, C. V. Colin, E. M. Bauer, C. Bellitto, C. Ritter, G. Righini, and M.-H. Whangbo, “Magnetic Order Through Super-Superexchanges in the Polar Magnetoelectric Organic-Inorganic Hybrid Cr[(D3N-(CH2)2-PO3)(Cl)(D2O)]”, Inorg. Chem. 52, 753 (2013).

(11) C. Lee, J. S. Hong, M.-H. Whangbo and J. H. Shim, “Enhancing the thermoelectric properties of layered transition-metal dichalcogenides 2H-MQ2 (M = Mo, W; Q = S, Se, Te) by layer mixing: Density functional investigation”, Chem. Mater., in press (DOI: 10.1021/cm402281n).

(12) J. Kim, C. K. Rhee, H.-J. Koo, E. E. Kasapbasi and M.-H. Whangbo, “A Contoured Network of Anionic Trimesic Acids on Au(111) and Its Host-Guest Chemistry”, J. Phys. Chem. C, in press.

(13) V. B. Nalbandyan, E. A. Zvereva, G. E. Yalovega, I. L. Shukaev, A. P. Ryzhakova, A. A. Guda, A. Stroppa, S. Picozzi, A. N. Vasiliev and M.-H. Whangbo, “Synthesis and characterization of MnCrO4, a new mixed-valence antiferromagnet”, Inorg. Chem., in press.

White , Martin

DeBuhr, J., Quataert, E., & Ma, C.-P. 2012b, MNRAS, 420, 2221

Faucher-Gigu`ere, C.-A. & Quataert, E. 2012, MNRAS, 425, 605

Faucher-Gigu`ere, C.-A., Quataert, E., & Murray, N. 2012, MNRAS, 420, 1347

Kuhlen, M. & Faucher-Gigu`ere, C.-A. 2012, MNRAS, 423, 862

Kuhlen, M., Krumholz, M. R., Madau, P., Smith, B. D., & Wise, J. 2012, ApJ, 749, 36

Lecoanet, D., Parrish, I. J., & Quataert, E. 2012, MNRAS, 423, 1866

Lynn, J. W., Parrish, I. J., Quataert, E., & Chandran, B. D. G. 2012, ApJ, 758, 78

McQuinn, M. & O’Leary, R. M. 2012, ApJ, 760, 3

Noh, Y. & Cohn, J. D. 2012, MNRAS, 426, 1829 O’Leary, R. M. & McQuinn, M. 2012, ApJ, 760,

Parrish, I. J., McCourt, M., Quataert, E., & Sharma, P. 2012a, MNRAS, 422, 704 Parrish,

I. J., McCourt, M., Quataert, E., & Sharma, P. 2012b, MNRAS, 419, L29

Riquelme, M., Quataert, E., Sharma, P., & Spitkovsky, A. 2012, ApJ, 755,

Sharma, P., McCourt, M., Quataert, E., & Parrish, I. J. 2012, MNRAS, 420, 3174

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

McQuinn, Matthew & White, Martin, On using angular cross-correlations to determine source redshift distributions, Monthly Notices of the Royal Astronomical Society, 433, 2883, 2013

Carlson, Jordan, Reid, Beth, & White, Martin, Convolution Lagrangian perturbation theory for biased tracers, Monthly Notices of the Royal Astronomical Society, 429, 1685, 2013

Samushia, Lado, Reid, Beth A., White, Martin, Percival, Will J., Cuesta, Antonio J., Lombriser, Lucas, Manera, Marc, Nichol, Robert C., Schneider, Donald P., Bizyaev, Dmitry, Brewington, Howard, Malanushenko, Elena, Malanushenko, Viktor, Oravetz, Daniel, Pan, Kaike, Simmons, Audrey, Shelden, Alaina, Snedden, Stephanie, Tinker, Jeremy L., Weaver, Benjamin A., York, Donald G., & Zhao, Gong-Bo, The clustering of galaxies in the SDSS-III DR9 Baryon Oscillation Spectroscopic Survey: testing deviations from Λ and general relativity using anisotropic clustering of galaxies, Monthly Notices of the Royal Astronomical Society, 429, 1528, 2013

Conroy, Charlie & White, Martin, A Simple Model for Quasar Demographics, The Astrophysical Journal, 762, 2013

Reid, Beth A., Samushia, Lado, White, Martin, Percival, Will J., Manera, Marc, Padmanabhan, Nikhil, Ross, Ashley J., Sánchez, Ariel G., Bailey, Stephen, Bizyaev, Dmitry, Bolton, Adam S., Brewington, Howard, Brinkmann, J., Brownstein, Joel R., Cuesta, Antonio J., Eisenstein, Daniel J., Gunn, James E., Honscheid, Klaus, Malanushenko, Elena, Malanushenko, Viktor, Maraston, Claudia, McBride, Cameron K., Muna, Demitri, Nichol, Robert C., Oravetz, Daniel, Pan, Kaike, de Putter, Roland, Roe, N. A., Ross, Nicholas P., Schlegel, David J., Schneider, Donald P., Seo, Hee-Jong, Shelden, Alaina, Sheldon, Erin S., Simmons, Audrey, Skibba, Ramin A., Snedden, Stephanie, Swanson, Molly E. C., Thomas, Daniel, Tinker, Jeremy, Tojeiro, Rita, Verde, Licia, Wake, David A., Weaver, Benjamin A., Weinberg, David H., Zehavi, Idit, & Zhao, Gong-Bo, The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: measurements of the growth of structure and expansion rate at z = 0.57 from anisotropic clustering, Monthly Notices of the Royal Astronomical Society, 426, 2737, 2012

White, Martin, Myers, Adam D., Ross, Nicholas P., Schlegel, David J., Hennawi, Joseph F., Shen, Yue, McGreer, Ian, Strauss, Michael A., Bolton, Adam S., Bovy, Jo, Fan, X., Miralda-Escude, Jordi, Palanque-Delabrouille, N., Paris, I., Petitjean, P., Schneider, D. P., Viel, M., Weinberg, David H., Yeche, Ch., Zehavi, I., Pan, K., Snedden, S., Bizyaev, D., Brewington, H., Brinkmann, J., Malanushenko, V., Malanushenko, E., Oravetz, D., Simmons, A., Sheldon, A., & Weaver, Benjamin A., The clustering of intermediate-redshift quasars as measured by the Baryon Oscillation Spectroscopic Survey, Monthly Notices of the Royal Astronomical Society, 424, 950, 2012

Whitelam , Stephen

Microscopic evidence for liquid-liquid separation in supersaturated CaC03 solutions, A.F. Wallace, L.O. Hedges, A.J. Fernandez-Martinez, P. Raiteri, S. Whitelam, G.A. Waychunas, J.D Gale, J.F. Banfield, and J.J DeYoreo*, Science, 341 885 (2013).

Uncovering the intrinsic size dependence of hydriding phase transformations in nanocrystals, R. Bardhan, L.O. Hedges, C.L. Pint, A. Javey, S. Whitelam*, J.J. Urban*, Nature Materials (2013)

Selective nucleation in porous media, L.O. Hedges and S. Whitelam*, Soft Matter doi:10.1039/c3sm51946e (Cover article, Oct 2013)

Do hierarchical structures assemble best via hierarchical pathways?, T. K. Haxton and S. Whitelam*, Soft Matter 9, 6851 (2013)

Self-assembly of multicomponent structures in and out of equilibrium, S. Whitelam*, R. Schulman*, L.O. Hedges, Phys. Rev. Lett. 109, 265506 (2012)

Patterning a surface so as to speed nucleation from solution, L.O. Hedges and S. Whitelam*, Soft Matter, 8624 (2012)

Wilkins , John

1. Spin-polarized electronic current induced by sublattice engineering of graphene sheets with boron/nitrogen, Hyoungki Park, Amita Wadehra, John W. Wilkins, and Antonio H. Castro Neto Phys. Rev. B 87, 085441 (2013): PDF

Wippermann , Stefan

S. Wippermann, M. Voros, D. Rocca, A. Gali, G. Zimanyi, G. Galli, <>, Phys. Rev. Lett. 110, 046804 (2013) The work received news coverage on several websites, e. g.: http://www.sciencedaily.com/releases/2013/01/130128142900.htm

Wirth , Brian

F. Sefta, K.D. Hammond, N. Juslin and B.D. Wirth, “Tungsten Surface Evolution by Helium Bubble Nucleation, Growth and Rupture”, Nuclear Fusion 53 (2013) 073015.

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.

F. Sefta, N. Juslin, K.D. Hammond, and B.D. Wirth, “Molecular dynamics simulations of the effect of sub-surface helium bubbles on the sputtering yield of tungsten”, Journal of Nuclear Materials 438 (2013) 493-496.

Wood , Andrew

Harding, B. L., Wood, A. W., and Prairie, J. R.: The implications of climate change scenario selection for future streamflow projection in the Upper Colorado River Basin, Hydrol. Earth Syst. Sci., 16, 3989-4007, doi:10.5194/hess-16-3989-2012, 2012.

Woosley , Stan

Ma, H., Woosley, S.E., Malone, C.M., Almgren, A., and Bell, J., "Carbon Deflagration in Type Ia Supernova. I. Centrally Ignited Models", ApJ 771, 58 (2013).

Moll, R. and Woosley, S.E., "Multi-dimensional Models for Double Detonation in Sub-Chandrasekhar Mass White Dwarfs", ApJ 774, 137 (2013).

An Investigation into the Character of Pre-Explosion Core-Collapse Supernova Shock Motion," (Adam Burrows, Josh Dolence, & Jeremiah Murphy), 2012, Astrophys. J., 759, 5 (arXiv:1204.3088).

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).

Perspectives on Core-Collapse Supernova Theory," (Adam Burrows), Rev. Mod. Phys., 85, 245, 2013 (arXiv:1210.4921) (cover article).

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, 2012 (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).

Wu , Jianzhong

1) S. Zhao, Y. Liu, H. L. Liu, and J. Wu, ¡°Site-site direct correlation functions for three popular models of liquid water¡±, Journal of Chemical Physics, 139, 064509 (2013).

2) S. Lamperski, M. Kaja, L. Bhuiyan, J. Wu, and D. Henderson, ¡°Influence of anisotropic ion shape on structure and capacitance of an electric double layer. A Monte Carlo and density functional study¡±, The Journal of Chemical Physics 139, 054703 (2013).

3) Y. Liu and J. Wu, ¡°Long-range angular correlations in liquid water¡±, The Journal of Chemical Physics 139 (4), 041103, 2013.

4) D. Henderson, S. Lamperski, L. B. Bhuiyany, J. Wu, ¡°The tail effect on the shape of an electrical double layer differential capacitance curve¡±, Journal of Chemical Physics, 138(14), 144704, 2013.

5) Y. Liu, S. Zhao, and J. Wu, ¡°A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains¡±, Journal of Chemical Theory and Computation, 9(4), 1896¨C1908, 2013.

6) D. E. Jiang and J. Wu, ¡°Microscopic Insights into the Electrochemical Behavior of Non-aqueous Electrolytes in Supercapacitors¡±, The Journal of Physical Chemistry Letters, 4, 1260-1267, 2013 (Invited Perspective Article).

7) D.S. Li, F. Soberanis, J. Fu, W.T. Hou, J. Wu, and D. Kisailus, ¡°Growth mechanism of highly branched titanium dioxide nanowires via oriented attachment, Crystal Growth & Design, 13 (2), 422¨C428, 2013.

8) J. Wu, S.L. Zhao, L. Gao, J. Wu and D. Gao, ¡°Separation of Short ssDNA by Stretching in an Electric Field¡±, Journal of Physical Chemistry B, 117 (8), 2267¨C2272, 2013.

9) ¡°A liquid-state theory for electron correlation functions and thermodynamics¡±, S. Zhao, P. Feng, and J. Wu, Chemical Physics Letters, 556, 336¨C340, 2013.

10) D. Henderson, D. E. Jiang, Z. H. Jin, J. Wu, ¡°Application of Density Functional Theory to Study the Double Layer of an Electrolyte with an Explicit Dimer Model for the Solvent¡±, Journal of Physical Chemistry B, 116 (36), 11356¨C 11361, 2012.

11) L. B. Bhuiyany, S. Lamperski, J. Wu, D. Henderson, ¡°Monte Carlo simulation for the double layer structure of an ionic liquid using a dimer model: a comparison with the density functional theory¡±, Journal of Physical Chemistry B, 116 (34), 10364¨C10370, 2012.

12) D. E. Jiang, Z. H. Jin, D. Henderson, J. Wu, ¡°Role of Polar Solvent in Dependence of Capacitance on Pore Size¡±, The Journal of Physical Chemistry Letters, 3, 1727-1731, 2012

13) D. Henderson and J. Wu, ¡°Electrochemical properties of the double layer of an ionic liquid using a dimer model electrolyte and density functional theory¡±, Journal of Physical Chemistry B, 116, 2520-2525, 2012.

14) Z. Jin and J. Wu, ¡°Shape Effect on Nanoparticle Solvation: A Comparison of Morphometric Thermodynamics and Microscopic Theories¡±, Z. Jin, and J. Wu, Langmuir, 28 (17), 6997¨C7006, 2012.

15) Z. Jin and J. Wu, ¡°Density functional theory for encapsidated polyelectrolytes¡±, Journal of Chemical Physics, 137, 044905 2012.

Wu , Ruqian

1. 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).

2. X. He, W. Zhou, Z.Y. Wang, Y.N. Zhang, J. Shi, R.Q. Wu, and J.A. Yarmoff, "Surface Termination of Cleaved Bi2Se3 Investigated by Low Energy Ion Scattering", Phys. Rev. Lett. 110, 156101 (2013).

3. D. Qu, S.Y. Huang, J. Hu, R.Q. Wu and C.L. Chien, "Intrinsic spin seebeck effect in Au/YIG", Phys. Rev. Lett. 110, 067206 (2013).

4. J. Hu, J. Alicea, R.Q. Wu, and M. Franz, "Giant topological insulator gap in graphene with 5d adatoms", Phys. Rev. Lett. 109, 266801 (2012).

5. C. Antoniak, H. C. Herper, Y. N. Zhang, A. Warland, T. Kachel, F. Stromberg, B. Krumme, C. Weiss, K. Fauth, W. Keune, P. Entel, R. Q. Wu, J. Lindner, and H. Wende, "Induced magnetism on Silicon in Fe3Si quasi-Heusler compound", Phys. Rev. B 85, 214432 (2012).

6. Z.X. Yang, Y.X. Zhang and R.Q. Wu, "High Stability and Reactivity of Pt-Based Core-Shell Nanoparticles for Oxygen Reduction Reaction", J. Phys. Chem. C 116, 13774 (2012).

7. L. Lang, C.D. Dong, G.H. Chen, J.H. Yang，X. Gu， H.J. Xiang, R.Q. Wu, and X.G. Gong, NanoScale, accepted.

Wu , Xifan

1. Charles Swartz and Xifan Wu, Ab initio studies of ionization potentials of hydrated hydroxide and hydronium, Physical Review Letters, 111, 087801 (2013).

2. Lingzhu Kong, Xifan Wu, and Roberto Car, Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice, Physical Review B 86, 134203 (2012).

2. Lingzhu Kong, Xifan Wu, and Roberto Car, Roles of quantum nuclei and inhomogeneous screening in the x-ray absorption spectra of water and ice, Physical Review B 86, 134203 (2012).

Wu , Zhigang

1. Paul Larson, Marc Dvorak, and Zhigang Wu, Role of the plasmon-pole model in the GW approximation, Phys. Rev. B 88, 125205 (2013).

2. Marc Dvorak, William Oswald, and Zhigang Wu, Bandgap opening by patterning graphene, (Nature) Scientific Reports 3, 2289 (2013).

3. Marc Dvorak, Suhuai Wei, and Zhigang Wu, Origin of the variation of exciton binding energy in semiconductors, Phys. Rev. Lett. 110, 016402 (2013). Selected as PRL cover.

Wuebbles , Donald

Wang, D., Jia, W., Olsen, S. C., Wuebbles, D. J., Dubey, M. K., and Rockett, A. A.: Impact of a future H2-based road transportation sector on the composition and chemistry of the atmosphere – Part 1: Tropospheric composition and air quality, Atmos. Chem. Phys., 13, 6117-6137, doi:10.5194/acp-13-6117-2013, 2013.

Wang, D., Jia, W., Olsen, S. C., Wuebbles, D. J., Dubey, M. K., and Rockett, A. A.: Impact of a future H2-based road transportation sector on the composition and chemistry of the atmosphere – Part 2: Stratospheric ozone, Atmos. Chem. Phys., 13, 6139-6150, doi:10.5194/acp-13-6139-2013, 2013.

Lee, H., Olsen, S. C., Wuebbles, D. J., and Youn, D.: Impacts of aircraft emissions on the air quality near the ground,Atmos. Chem. Phys., 13, 5505-5522, doi:10.5194/acp-13-5505-2013, 2013.

Lei, H., Wuebbles, D. J., Liang, X.-Z., Tao, Z., Olsen, S., Artz, R., Ren, X., and Cohen, M.: Projections of atmospheric mercury levels and their effect on air quality in the United States, Atmos. Chem. Phys. Discuss., 13, 20165-20194, doi:10.5194/acpd-13-20165-2013, 2013.

Wuebbles, D. J., D. Wang, K. O. Patten, and S. C. Olsen (2013), Analyses of new short-lived replacements for HFCs with large GWPs, Geophys. Res. Lett., 40, doi:10.1002/grl.50908.

Lei, H., D. J. Wuebbles, X.-Z. Liang, S. Olsen, Domestic versus international contributions on 2050 ozone air quality: How much is convertible by regional control? (2013), Atmos. Environ., 68, 315-325.

Xantheas , Sotiris

1. S. S. Xantheas, ���Low-lying energy isomers and global minima of aqueous nanoclusters: Structures and corresponding spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20���, Special issue on ���Nano-Thailand: Nanotechnology for A Sustainable World��� (invited), Canadian Journal of Chemical Engineering 90, 843 (2012)

2. E. Miliordos and S. S. Xantheas, ���Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates��� Joel M. Bowman Special Issue (invited), Journal of Physical Chemistry A 117, 7019 (2013)

3. E. Miliordos, E. Apr��� and S. S. Xantheas, ���Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n=2-6, and several hexamer local minima at the CCSD(T) level of theory��� Journal of Chemical Physics 139, 114302 (2013)

4. N. Mardirossian, D. S. Lambrecht, L. McCaslin, S. S. Xantheas, and M. Head-Gordon, ���The Performance of Density Functionals for Sulfate-Water Clusters���, Journal of Chemical Theory and Computation 9, 1368 (2013)

5. 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+���, Communication to the Editor, Physical Chemistry Chemical Physics (in press, accepted 17 Sept. 2013)

Xu , Ye

L. Semidey-Flecha, D. Teng, B.F. Habenicht, D.S. Sholl, and Y. Xu, "Adsorption and diffusion of the Rh and Au adatom on graphene moir�/Ru(0001)," Journal of Chemical Physics, 138 (2013) 184710.

Z. Zhou, B.F. Habenicht, Q. Guo, Z. Yan, Y. Xu, L. Liu, and D.W. Goodman, "Tuning the coupling of graphene to Ru(0001) via a pseudomorphic metal overlayer," Surface Science, 611 (2013) 67-73.

B.F. Habenicht, Y. Xu, and L. Liu, "Graphene moir� supported metal clusters for model catalysis studies," in Graphene Chemistry: Theoretical Perspectives, ed. by Z. Chen and D. Jiang. Wiley; 2013.

B.F. Habenicht, D. Teng, L. Semidey-Flecha, D.S. Sholl, Y. Xu, "Adsorption and diffusion of 4d and 5d metal adatoms on graphene moir�/Ru(0001) and the implications for cluster nucleation," Topics in Catalysis, accepted.

Yakobson , Boris

1) Probing the Synthesis of Two-Dimensional Boron by First-Principles Computations Y. Liu, E. S. Penev, B. I. Yakobson Angew. Chem. Int. Ed., 2013, 52 (11), pp 315-3159

2) Feasibility of Lithium Storage on Graphene and Its Derivatives Y. Liu, V. I. Artyukhov, M. Liu, A. R. Harutyunyan, and B. I. Yakobson J. Phys. Chem. Lett., 2013, 4 (10), pp 1737-1742

3) Hexagonal Graphene Onion Rings Z. Yan, Y. Liu, J. Lin, Z. Peng, G. Wang, E. Pembroke, H. Zhou, C. Xiang, A.-R. O. Raji, E. L. G. Samuel, T. Yu, B. I. Yakobson, and J. M. Tour J. Am. Chem. Soc., 2013, 135 (29), pp 10755-10762

Yan , Yan

Y. Yan, S. Antal, B. Edge, D. Keyes, D. Shaver, I. Bolotnov, M. Podowski, Parallel linear solvers for simulations of reactor thermal hydraulics, in: 14th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-14) Sept. 25-30, 2011, Toronto, Canada.

Y. Yan, D. Keyes, Smooth and Robust Solutions for Dirichlet Boundary Control of Fluid-Solid Conjugate Heat Transfer Problems. The paper has passed a round of referee, and we are about to submit it, 2013.

Yan , Yanfa

(1) Carrier separation at dislocation pairs in CdTe Chen Li, Yelong Wu, Timothy J. Pennycook, Andrew R. Lupini, Donovan N. Leonard, Wanjian Yin, Naba Paudel, Mowafak Al-Jassim, Yanfa Yan, and Stephen J. Pennycook Phys. Rev. Lett. 111, 096403 (2013)

(2) From Atomic Structure to Photovoltaic Properties in CdTe Solar Cells C Li, J Poplawsky, Y Wu, AR Lupini, A Mouti, DN Leonard, N Paudel, K Jones ... Ultramicroscopy, in press (2013)

(3) Engineering Grain Boundaries in Cu2ZnSnSe4 for Better Cell Performance: A First‐Principle Study WJ Yin, Y Wu, SH Wei, R Noufi, MM Al‐Jassim, Y Yan Advanced Energy Materials, in press (2013)

(4) Defect segregation at grain boundary and its impact on photovoltaic performance of CuInSe 2 WJ Yin, Y Wu, R Noufi, M Al-Jassim, Y Yan Applied Physics Letters 102 (19), 193905-193905-4

(5) The electronic properties of point defects in earth-abundant photovoltaic material Zn 3 P 2: A hybrid functional method study WJ Yin, Y Yan Journal of Applied Physics 113 (1), 013708-013708-5

Yang , Chao

H. M. Aktulga, L. Lin, C. Haine, E. G. Ng, and C. Yang, Parallel Eigenvalue Calculation based on Multiple Shift-invert Lanczos and Contour Integral based Spectral Projection Method, submitted to Parallel Computing, 2012.

Z. Wen, C. Yang, X. Liu and Y. Zhang, A Penalty-based Trace Minimization Method for Large-scale Eigenspace Computation, submitted to SIAM J. Sci. Comp., 2013.

M. Jung, E. Wilson, W. Choi, J. Shaft, H. M. Aktulga, C. Yang, E. Saule, U. Catalyurek, M. Kandemir, Exploring the Future of Out-Of-Core Computing with Compute-Local Non-Volatile Memory, accepted, Supercomputing 2013.

H. M. Aktulga, C. Yang, E. G. Ng, P. Maris, J. P. Vary, Improving the Scalability of a Symmetric Iterative Eigensolver for Multi-core Platforms, in press, Concurrency and Computation: Practice and Experience, 2013.

L. Lin, M. Chen, C. Yang and L. He, Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion, J. Phys. Cond. Matter, vol 25, 295501, 2013.

Yao , Weiming

1) Higgs Boson Studies at the Tevatron T. Aaltonen et al., The CDF and D0 Collaborations, submitted to Phys. Rev. D March 25, 2013. Fermilab-Pub-13-081-E. arXiv: 1303.6346.

2) Combination of searches for the Higgs boson using the full CDF data set T. Aaltonen et al, The CDF Collaboration, submitted to Phys. Rev. D. January 2013. Fermilab-Pub-13-031-E. arXiv: 1301.6668.

3) Search for the Standard Model Higgs Boson Decaying to a bbÌ… Pair in Events with One Charged Lepton and Large Missing Transverse Energy Using the Full CDF Data Set T. Aaltonen et al, The CDF Collaboration, Phys. Rev. Lett. 109, 111804 (2012). arXiv: 1207.1703.

4) Introduction to HOBIT, a b-Jet Identification Tagger at the CDF Experiment Optimized for Light Higgs Boson Searches. J. Freeman et al. Nucl.Instrum.Meth. A697 (2013) 64-76

5) A Novel in situ Trigger Combination Method, A.~Buzatu, A.~Warburton, N.~Krumnack, and W.-M.~Yao, Nucl. Instrum. Meth. A711 (2013) 111-120

Yelick , Katherine

[1] Amir Kamil and Katherine Yelick, Hierarchical Computation in the SPMD Programming Model 
. To Appear in the 26th International Workshop on Languages and Compilers for Parallel Computing, San Jose, California, September 2013.

[2] Michael Driscoll, Evangelos Georganas, Penporn Koanantakool, Edgar Solomonik, Katherine Yelick, ``A Communication-Optimal N-Body Algorithm for Direct Interactions,’’ International Parallel and Distributed Processing Symposium (IPDPS), May 2013.

[3] Michael Garland, Manjunath Kudlur, Yili Zheng, “Designing a Unified Programming Model for Heterogeneous Machines”, Proceedings of the ACM/IEEE Conference on Supercomputing (SC12), Salt Lake City, UT, November 2012.

[4] Evangelos Georganas, Jorge González-Domínguez, Edgar Solomonik, Yili Zheng, Juan Touriño, Katherine A. Yelick, “Communication Avoiding and Overlapping for Numerical Linear Algebra,” Proceedings of the ACM/IEEE Conference on Supercomputing (SC12), Salt Lake City, UT, November 2012.

[5] Hongzhang Shan, Brian Austin, Nicholas J. Wright, Erich Strohmaier, John Shalf and Katherine Yelick, “Accelerating Massively Parallel Applications Using One-Sided Communication,” Proceedings of the Partitioned Global Address Space Conference, Santa Barbara, CA, October 2012.

Yeung , Pui-kuen

Yeung, P.K. and Sreenivasan, K.R. (2013) Spectrum of passive scalars of high molecular diffusivity in turbulent mixing. Journal of Fluid Mechanics Vol.~716, R14 (published, in ``JFM Rapids'' series).

Yoon , Mina

1. 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. (accepted, 2013).

2. Sung-Jae Woo, Eui-Sup Lee, Mina Yoon, and Yong-Hyun Kim, Finite-Temperature Dihydrogen Adsorption/Desorption Thermodynamics Driven by Soft Vibration Modes, Phys. Rev. Lett. 111, 066102 (2013).

3. M. Moses-DeBusk, M. Yoon, L.F. Allard, D.R. Mullins, Z. Wu, X. Yang, G. Veith, G.M. Stocks, and C.K. Narula, CO Oxidation on Supported Single Pt Atoms – Experimental and Ab Initio Density Functional Studies of CO interaction with Platinum Atom on θ-Al2O3(010) Surface, J. Am. Chem. Soc., (accepted, 2013).

4. L. Qiao, H. Y. Xiao, H. M. Meyer, J. N. Sun, C. M. Rouleau, A. A. Puretzky, D. B. Geohegan, I. Ivanov, M. Yoon, Y. Zhang, W.J. Weber, and M. D. Biegalski, Nature of the band gap and origin of the electro-/photo- activity of Co3O4, J. Mat. Chem. C 1, 4628-4633 (2013).

5. A. Merkulov, M. Yoon, and D.B. Geohegan, How the shape of catalyst nanoparticles determines their crystallographic orientation during carbon nanofiber growth, Carbon 60, 41-45 (2013).

6. K. Xiao, W. Deng, J.K.Keum, M. Yoon, I.V. Vlassiouk, K.W. Clark, A.P. Li, I.I. Kravchenko, G. Gu, E.A. Payzant, B.G. Sumpter, S.C. Smith, J. Browning, D.B. Geohegan, Surface-Induced Orientation Control of CuPc Molecules for the Epitaxial Growth of Highly Ordered Organic Crystals on Graphene, J. Am. Chem. Soc. 135, 3680 (2013) (selected as spotlights on recent JACS Publications).

7. P.A. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen, J.C. Idrobo, Y. Miyamoto, D.B. Geohegan, K. Xiao, Highly Responsive Ultrathin GaS Nanosheet Photodetectors on Rigid and Flexible Substrates. Nano Lett. 13, 1649 (2013).

8. K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schroeder, P. Hyldgaard, and B.I. Lundqvist, Benchmakring van der Waals density functionals with experimental data: potential energy curves for H2 molecules on Cu(111),(100), and (110) surfaces. J. of Phys.: Condens. Matter 24, 424213 (2012) (special issue on van der Waals interactions in advanced materials).

Yu , Hua-Gen

1. P.P. Dholabhai and H.-G. Yu, "Electronic structure and quantum dynamics of photoinitiated dissociation of O2 on rutile TiO2 nanocluster," J. Chem. Phys.

2. T.V. Tscherbul, T.A. Grinev, H.-G. Yu, A. Dalgarno, J. Klos, L. Ma and M.H. Alexander, "Cold collision of polyatomic molecular radicals with S-state atoms in a magnetic field: An ab initio study of He + CH2 (X3B1)," J. Chem. Phys. 137, 104302 (2012).

3. H.-G. Yu and G. Nyman, "The infrared and UV-visible spectra of polycyclic aromatic hydrocarbons containing (5,7)-member ring defects: A theoretical study," Astrophys. J. 751, 3 (2012).

4. G. Nyman and H.-G. Yu, "Quantum approaches to polyatomic reaction dynamics," Int. Rev. Phys. Chem. 32, 39 (2013).

Zabaras , Nicholas

Peng Chen and N Zabaras, A nonparametric belief propagation method for uncertainty quantification with applications to flow in random porous media, Journal of Computational Physics, Volume 250, 1 October 2013, Pages 616-643

Jiang Wan and N. Zabaras, A probabilistic graphical model approach to stochastic multiscale partial differential equations, Journal of Computational Physics, Volume 250, 1 October 2013, Pages 477-510

Bin Wen and N. Zabaras, A Multiscale Approach for Model Reduction of Random Microstructures, Computational Materials Science, Vol. 63, pp. 269-285, 2012

Peng Chen and Nicholas Zabaras, Adaptive locally weighted projection regression method for uncertainty quantification, Commun. Comput. Phys., 14 (2013), pp. 851-878.

J. T. Kristensen, I. Bilionis, and N. Zabaras. Relative Entropy as model selection tool in cluster expansions. Physical Review B., 87, 174112, 2013.

I. Bilionis and N. Zabaras, A stochastic optimization approach to coarse-graining using a relative-entropy framework. Journal of Chemical Physics, 138, 044313, 2013.

I. Bilionis, N. Zabaras, B. A. 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.

I. Bilionis and N. Zabaras. Multidimensional adaptive relevance vector machines for uncertainty quantification. SIAM Journal for Scientific Computing, Vol. 34, No. 6, pp. B881–B908 2012.

Zhang , Guoping

1. G P Zhang and Thomas F George, Thermal or nonthermal? That is the question for ultrafast spin switching in GdFeCo, J. Phys.: Condens. Matter 25, 366002 (2013).

2. Mingqiang Gu, G. P. Zhang, X. S. Wu, Laser Induced Multiphoton Effects in Nano- Graphene Molecules, Applied Sciences 3, 278-287 (2013).

3. G. P. Zhang Hidden identity in a generic Λ system: applications to coherent popu- lation trapping, J. Phys. B: At. Mol. Opt. Phys. 46, 035504 (2013).

4. G. P. Zhang and Thomas F. George, Proposed Coherent Trapping of a Population of Electrons in a C60 Molecule Induced by Laser Excitation, Phys. Rev. Lett. 109, 257401(2012).

5. Mingqiang Gu, Jianli Wang, Xiaoshan Wu, and Guoping Zhang, Stabilities of the Intrinsic Defects on SrTiO3 Surface and SrTiO3ŁaAlO3 Interface, Journal of Phys- ical Chemistry C, 116, 24993-24998 (2012)

6. Mingqiang Gu, Qiyun Xie, Xuan Shen, Rubin Xie, Jianli Wang, Gang Tang, Di Wu, G. P. Zhang, and X. S. Wu, Magnetic Ordering and Structural Phase Transitions in a Strained Ultrathin SrRuO3/SrTiO3 Superlattice, Phys. Rev. Lett. 109, 157003 (2012).

7. G. P. Zhang, Charge and spin responses under pump-probe excitations in comparison with single pump excitations, Phys. Rev. B 85, 224407 (2012).

Zhang , Shengbai

[1] J. Bang, Y. Y. Sun, T. A. Abtew, A. Samanta, P. Zhang, and S. B. Zhang, “Difficulty in predicting shallow defects with hybrid functionals: Implication of the long- range exchange interaction”, Phys. Rev. B, 88, 035134 (2013).

[2] J. Bang, Z. Li, Y. Y. Sun*, A. Samanta, Y. Zhang, W. Zhang, L. Wang, X. Chen, X. Ma, Q.-K. Xue, and S. B. Zhang, “Atomic and Electronic Structures of Single-Layer FeSe on SrTiO3(001): The Role of Oxygen Deficiency”, Phys. Rev. B (Rapid Communication) 87, 220503 (2013). (Editor's Suggestion article)

[3] D. Han, Y. Y. Sun*, J. Bang, Y. Y. Zhang, H.-B. Sun, X.-B. Li, and S. B. Zhang, “Deep Electron Traps and Origin of p-type Conductivity in Earth-Abundant Solar-Cell Material Cu2ZnSnS4”, Phys. Rev. B 87, 155206 (2013).

[4] W. Xie, D. West, Y. Y. Sun, and S. B. Zhang, “Role of nano in catalysis: Palladium catalyzed hydrogen desorption from nanosized magnesium hydride”, Nano Energy, in press (DOI: 10.1016/j.nanoen.2012.12.010). (Cover-page article)

Zhang , Zhenyu

1. W. Chen, H. Chen, H. P. Lan, P. Cui, T. P. Schulze, W. G. Zhu, Z. Y. Zhang, "Suppression of Grain Boundaries in Graphene Growth on Superstructured Mn-Cu(111) Surface", Phys. Rev. Lett. 109, 265507 (2012).

2. S.F. Wu, J.S. Ross, G.-B. Liu, G. Aivazian, A. Jones, Z.Y. Fei, W.G. Zhu, D. Xiao, W. Yao, D. Cobden, X.D. Xu, "Electrical tuning of valley magnetic moment via symmetry control in bilayer MoS2", Nature Phys. 9, 149 (2013).

3. W. Chen, E. J. G. Santos, W. G. Zhu, E. Kaxiras, Z. Y. Zhang, "Tuning the Electronic and Chemical Properties of Monolayer MoS2 Adsorbed on Transition Metal Substrates", Nano Lett. 13, 509 (2013).

4. 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).

5. H. X. Liang, L. Cheng, X. F. Zhai, N. Pan, H. L. Guo, J. Zhao, H. Zhang, L. Li, X. Q. Zhang, X. P. Wang, C. G. Zeng, Z. Y. Zhang, J. G. Hou, "Giant photovoltaic effects driven by residual polar field within unit-cell-scale LaAlO3 films on SrTiO3", Sci. Rep. 3, 1975 (2013).

6. J. H. Choi, Z. C. Li, P. Cui, X. D. Fan, H. Zhang, C. G. Zeng, Z. Y. Zhang, "Drastic reduction in the growth temperature of graphene on copper via enhanced London dispersion force", Sci. Rep. 3, 1925 (2013).

7. G. F. Wu, H. Chen, Y. Sun, X. G. Li, P. Cui, C. Franchini, J. L. Wang, X. Q. Chen, Z. Y. Zhang, "Tuning the vertical location of helical surface states in topological insulator heterostructures via dual-proximity effects", Sci. Rep. 3, 1233 (2013).

8. H. Chen, Q. Niu, Z. Y. Zhang, A. H. MacDonald, "Gate-tunable exchange coupling between cobalt clusters on graphene", Phys. Rev. B 87, 144410 (2013).

Zheng , Linjin

Wendell Horton, Turbulent Transport in Magnetized Plasmas, Word Scientific, 2012, ISBN: 978-981-4383-53-0.

Aydemir, A, Pfirsch-Schluter current-driven edge electric fields and their effect on the L-H transition power threshold, NUCLEAR FUSION 52, 063026 (2012).

Waelbroeck, FL; Joseph, I; Nardon, E; Becoulet, M; Fitzpatrick, R, Role of singular layers in the plasma response to resonant magnetic perturbations, NUCLEAR FUSION 52, 074004 (2012).

Fitzpatrick, R, Nonlinear error-field penetration in low density ohmically heated tokamak plasmas, PLASMA PHYSICS AND CONTROLLED FUSION 54, 094002 (2012).

L. J. Zheng, Free boundary ballooning mode representation, Phys. Plasmas 19, 102506 (2012).

Fitzpatrick, R.; Waelbroeck, FL, Spontaneous healing and growth of locked magnetic island chains in toroidal plasmas, PHYSICS OF PLASMAS 19, 112501 (2012)

E. G. Highcock, A. A. Schekochihin, S. C. Cowley, M. Barnes, F. I. Parra, C. M. Roach, and W. Dorland, Zero-turbulence manifold in a toroidal plasma, Physical Review Letters 109, 265001 (2012).

T. Tatsuno, G. G. Plunk, M. Barnes, W. Dorland, G. G. Howes, and R. Numata, Freely decaying turbulence in two-dimensional electrostatic gyrokinetics, Physics of Plasmas 19, 122305 (2012).

M. Barnes, F. I. Parra, and W. Dorland, Turbulent transport and heating of trace heavy ions in hot, magnetized plasmas, Physical Review Letters 109, 185003 (2012).

Todo, Y; Berk, H L; Breizman, B N, Saturation of a toroidal Alfven eigenmode due to enhanced damping of nonlinear sidebands, NUCLEAR FUSION 52, 094018 (2012).

Wang, G; Berk, H L, Simulation and theory of spontaneous TAE frequency sweeping, NUCLEAR FUSION 52, 094003 (2012).

Fitzpatrick, R, Influence of wall thickness on the stability of the resistive wall mode in tokamak plasmas, PHYSICS OF PLASMAS 20, 012504 (2013).

M. Barnes, F. I. Parra, J. P. Lee, E. A. Belli, M. F. F. Nave, and A. E. White, Intrinsic rotation driven by non-Maxwellian equilibria in tokamak plasmas, Physical Review Letters 111, 055005 (2013).

X. R. Fu, W. Horton, I. O. Bespamyatnov, W. L. Rowan, S. Benkadda, C. L. Fiore, S. Futatant and K. T. Liao, Turbulent impurity transport modeling for Alcator C-Mod, Journal of Plasma Physics 79, 837 (2013).

L. J. Zheng, M. T. Kotschenreuther, and P. Valanju, Behavior of n = 1 magnetohydrodynamic modes of infernal type at high-mode pedestal with plasma rotation, Phys. Plasmas 20, 012501 (2013).

L. J. Zheng, M. T. Kotschenreuther, and P. Valanju, Low-nmagnetohydrodynamic edge instabilities in quiescent H-mode plasmas with a safety-factor plateau, Nuclear Fusion 53, 063009 (2013).

A. E. White, N. T. Howard, M. J. Greenwald, M. L. Reinke, C. Sung, S. Baek, M. Barnes et al., Multi-channel transport experiments at Alcator C-Mod and comparison with gyrokinetic simulations, Physics of Plasmas 20, 056106 (2013).

W. Horton, M. Goniche, Y. Peysson, J. Decker, A. Ekedahl and X. Lituadon, Penetration of Lower Hybrid Current Drive Waves in Tokamaks, Physics of Plasmas, 2013.

S. Futatani, W. Horton, and T. D. Kaladze, Nonlinear Propagation of Rossby-Khantadze Electromagnetic Planetary Waves in the Ionospheric E-Layer, Physics of Plasmas, 2013.

I. Pusztai, P. J. Catto, F. I. Parra, and M. Barnes, A current driven electromagnetic mode in sheared and toroidal configurations, arXiv:1309.1189.

J. P. Lee, F. I. Parra, and M. Barnes, Turbulent momentum pinch of diamagnetic flows in a tokamak, Plamsa Phys. Control. Fusion, submitted, arXiv:1301.4260.

Zhou , Bi-Cheng

Sung Hoon Lee, Venkateswara Rao Manga, Michael F. Carolan, and Zi-Kui Liu, "Defect chemistry and phase equilibria of (La1-xCax)FeO3-d: Thermodynamic modeling", J. Electrochem. Soc. 2013 volume 160, issue 10, F1103-F1108. http://dx.doi.org/10.1149/2.105309

Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, "First-principles lattice dynamics and heat capacity of BiFeO3″, Acta Mater. 59 (2011) 4229-4234. http://dx.doi.org/10.1016/j.actamat.2011.03.047

Zhu , Ping

P. Zhu and J. Raeder, Plasmoid formation in current sheet with finite normal magnetic component, Phys. Rev. Lett. 110, 235005 (2013).

P. Zhu, J. Raeder, C. C. Hegna, and C. R. Sovinec, Nature of axial tail instability and bubble-blob formation in near-Earth plasma sheet, J. Geophys. Res. Space Physics 118, 653-663 (2013).

J. Raeder, P. Zhu, Y. Ge, and G. Siscoe, Auroral signatures of ballooning mode near substorm onset: Open Geospace General Circulation Model simulations, Geophys. Monogr. Ser. 197, 389-395 (2012).

Zingale , Michael

Low-Mach Number Modeling of Core Convection in Massive Stars, Gilet, C., Almgren, A. S., Bell, J. B., Nonaka, A. Woosley, S. E., & Zingale, M. 2013, ApJ, 773, 137

Zunger , Alex

[1] Zhang, Lijun, Jun-Wei Luo, Andre Saraiva, Belita Koiller, and Alex Zunger. 2013. “Genetic Design of Enhanced Valley Splitting Towards a Spin Qubit in Silicon.” Nature Communications 4 (September 9): 2396. doi:10.1038/ncomms3396.

[2] Heiss, M., Y. Fontana, A. Gustafsson, G. Wüst, C. Magen, D. D. O’Regan, J. W. Luo, et al. “Self-assembled Quantum Dots in a Nanowire System for Quantum Photonics.” Nature Materials 12 (May 1, 2013): 439–444. doi:10.1038/nmat3557.

[3] B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, and S. Mukamel, 2D optical photon echo spectroscopy of a self-assembled quantum dot, Annalen der Physik, 525, 31 (2013).

[4] Zhang, Lijun, Mayeul D’Avezac, Jun-Wei Luo, and Alex Zunger. “Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires.” Nano Letters 12 (February 1, 2012): 984–991. doi:10.1021/nl2040892.

[5] B. P. Fingerhut, M. Richter, J.W. Luo, A. Zunger, and S. Mukamel, Dissecting biexciton wave functions of self-assembled quantum dots by double-quantum-coherence optical spectroscopy, Phys. Rev. B 86, 235303 (2012).

[6] Zhang, L., Lin, Z., Luo, J.-W. & Franceschetti, A. The Birth of a Type-II Nanostructure: Carrier Localization and Optical Properties of Isoelectronically Doped CdSe:Te Nanocrystals. ACS Nano 6, 8325–8334 (2012).

[7] Popescu, V. & Zunger, A. Three-dimensional assemblies of semiconductor quantum dots in a wide-gap matrix providing an intermediate band for absorption. Journal of Applied Physics 112, 114320 (2012).

[8] Luo, J.-W., Singh, R., Zunger, A. & Bester, G. Influence of the atomic-scale structure on the exciton fine-structure splitting in InGaAs and GaAs quantum dots in a vertical electric field. Phys. Rev. B 86, 161302 (2012).

[9] Popescu, V. & Zunger, A. Extracting E versus k effective band structure from supercell calculations on alloys and impurities. Phys. Rev. B 85, 085201 (2012).

[1] "Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design", H. Peng, A. Zakutayev, S. Lany, T.R. Paudel, M. d'Avezac, P.F. Ndione, J.D. Perkins, D.S. Ginley, A.R. Nagaraja, N.H. Perry, T.O. Mason, and A. Zunger, Advanced Functional Materials, online, doi:DOI: 10.1002/adfm.201300807 (2013).

[2] "Inverse Design of High Absorption Thin-Film Photovoltaic Materials", L. Yu, R.S. Kokenyesi, D.A. Keszler, and A. Zunger, Advanced Energy Materials, 3, 43, doi:10.1002/aenm.201200538 (2013).

[3] "Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach", A. Zakutayev, X. Zhang, A.R. Nagaraja, L.P. Yu, S. Lany, T.O. Mason, D.S. Ginley, and A. Zunger, J. American Chemical Society, online, doi:10.1021/ja311599g (2013).

[4] "Genomic Design of Strong Direct-Gap Optical Transition in Si/Ge Core/Multishell Nanowires", L. Zhang, M. d'Avezac, J.W. Luo, and A. Zunger, Nano Letter, 12, 984, doi:10.1021/nl2040892 (2012).

[5] "Genetic-algorithm discovery of a direct-gap and optically-allowed superstructure from indirect-gap Si and Ge semiconductors", M. d'Avezac, J.W. Luo, T. Chanier, and A. Zunger, Phys. Rev. Lett., 108, 027401, doi:10.1103/PhysRevLett.108.027401 (2012).

[6] "Cation off-stoichiometry leads to high p-type conductivity and enhanced transparency in Co2ZnO4 and Co2NiO4 thin films", A. Zakutayev, T.R. Paudel, P.F. Ndione, J.D. Perkins, S. Lany, A. Zunger, and D.S. Ginley, Physical Review B, 85, 085204, doi:10.1103/PhysRevB.85.085204 (2012).

[7] "Co3O4-Co2ZnO4 spinels: The case for a solid solution", N.H. Perry, T.O. Mason, C.C. Ma, A. Navrotsky, Y.Z. Shi, J.S. Bettinger, M.F. Toney, T.R. Paudel, S. Lany, and A. Zunger, Journal of Solid State Chemistry, 190, 143, doi:10.1016/j.jssc.2012.02.022 (2012).

[8] "Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials", L.P. Yu, and A. Zunger, Phys. Rev. Lett., 108, 068701, doi:10.1103/PhysRevLett.108.068701 (2012).

[9] "Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures", X.W. Zhang, L.P. Yu, A. Zakutayev, and A. Zunger, Advanced Functional Materials, 22, 1425, doi:10.1002/adfm.201102546 (2012).

[10] "Prediction of A(2)BX(4) metal-chalcogenide compounds via first-principles thermodynamics", X. Zhang, V. Stevanovic, M. d'Avezac, S. Lany, and A. Zunger, Physical Review B, 86, 014109, doi:10.1103/PhysRevB.86.014109 (2012).

de Jong, (Bert) Wibe

1) Odoh, Samuel, Eric J. Bylaska, and Wibe A. De Jong (2013) COORDINATION AND HYDROLYSIS OF PLUTONIUM IONS IN AQUEOUS SOLUTION USING CAR-PARINELLO MOLECULAR DYNAMICS FREE ENERGY SIMULATIONS, Journal of Physical Chemistry A, submitted

2) Niranjan Govind, Wibe A. de Jong (2013) Simulating Cl K-Edge X-ray Absorption Spectroscopy in MCl62- (M= U, Np, Pu) complexes and UOCl5 – using Time-Dependent Density Functional Theory, Theoretical Chemistry Accounts, submitted

3) Atta-Fynn, Raymond, Donald F. Johnson, Eric J. Bylaska, Eugene S. Ilton, Gregory K. Schenter, and Wibe A. De Jong. "Structure and Hydrolysis of the U (IV), U (V), and U (VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic chemistry 51, no. 5 (2012): 3016-3024.

4) Johnson, Donald F., Kiran Bhaskaran Nair, Eric Jon Bylaska, and Wibe A. de Jong. "Thermodynamics of Tetravalent Thorium and Uranium Complexes from First-Principles Calculations." The Journal of Physical Chemistry A (2013).

5) Atta-Fynn, Raymond, Eric Jon Bylaska, and Wibe A. de Jong. "The Importance of Counter Anions on the Hydration Structure of the Curium Ion." The Journal of Physical Chemistry Letters (2013).

6) Atta-Fynn, Raymond, Eric J. Bylaska, and Wibe A. De Jong. "Free energies and mechanisms of water exchange around Uranyl from first principles molecular dynamics." In MRS Proceedings, vol. 1383, pp. mrsf11-1383. Cambridge University Press, 2012.