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2010

Mostovoy M, Scaramucci A, Spaldin NA, Delaney KT. 2010. Temperature-Dependent Magnetoelectric Effect from First Principles. Phys. Rev. Lett.. 105:87202.

Delaney KT, Spaldin NA, Van de Walle CG. 2010. Theoretical Study of Schottky-Barrier Formation at Epitaxial Rare-Earth-Metal/Semiconductor Interfaces. Phys. Rev. B. 81:165312.

Bousquet E, Spaldin NA, Delaney KT. 2010. Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity. Phys. Rev. Lett.. 106:107202.

Choudhury D., Venimadhav A., Kakarla C., Delaney KT. 2010. Unusual dielectric response in B-site size-disordered hexagonal transition-metal oxides. Appl. Phys. Lett.. 96:162903.

2009

Murray M.M, Griffin-Krone M., Bernstein S.L, Baumketner A., Condron M.M, Lazo N.D, Teplow D.B, Wyttenbach T., Shea J.-E., Bowers J.MT. 2009. Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B. 113:6041.

Van de Walle CG, Pelesa A., Janottia A., Wilson-Short G.B.. 2009. Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B: Condensed Matter. 404(5-7):793.

Bellesia G, Shea J-E. 2009. Diversity of kinetic pathways in amyloid fibril formation. J. Chem. Phys.. 131:111102.

Bellesia G, Shea J-E. 2009. Effect of beta-sheet propensity on peptide aggregation.. J. Chem. Phys.. 130:145103.

Zhuang Z., Jewett A.I, Soto P., Shea J.E. 2009. The effect of surface tethering on the folding of the src-SH3 protein domain. Phys. Biol.. 6:15004.

Umezawa N.. 2009. Effects of barium incorporation into HfO2 gate dielectrics on reduction in charged defects: First-principles study. Appl. Phys. Lett.. 94:22903.

Wilson-Short G.B., Janottia A., Pelesa A., Van de Walle CG. 2009. First-principles investigations of F and Cl impurities in NaAlH4. Journal of Alloys and Compounds. 484:247.

Wilson-Short GB, Janotti A, Hoang K, Peles A, Van de Walle CG. 2009. First-principles study of the formation and migration of native defects in NaAlH4. Phys. Rev. B. 80:224102.

Park MSik, Janotti A, Van de Walle CG. 2009. Formation and migration of charged point defects in MgH2: First-principles calculations. Phys. Rev. B. 80:64102.

Gonzalez-Juez E.D, Meiburg E., Constantinescu S.G. 2009. Gravity currents impinging on submerged cylinders: flow fields and associated forces. J. Fluid Mech.. 631:65-102.

Varley J.B, Janotti A., Singh A.K, Van de Walle C.G. 2009. Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B. 79:245206.

Varley J.B, Janotti A., Singh A.K, Van de Walle C.G. 2009. Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B. 79:245206.

Hoang K, Van de Walle CG. 2009. Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study. Phys. Rev. B. 80:214109.

Gonzalez-Juez E.D, Meiburg E., . E, Constantinescu S.G. 2009. The interaction of a gravity current with a circular cylinder mounted above a wall: Effect of the gap size. J. Fluid Struct.. 25:629-640.

Ismer L, Park MSik, Janotti A, Van de Walle CG. 2009. Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory.. Phys. Rev. B. 80:184110.

Smith A., Mizoguchi H., Delaney KT, Spaldin N.A, Sleight A., Subramanian M.A. 2009. Mn3+ in Trigonal Bipyramidal Coordination: a New Blue Chromophore. J. Am. Chem. Soc.. 131:17084-17086.

Janotti A, Snow E, Van de Walle CG. 2009. A pathway to p-type wide-band-gap semiconductors. Appl. Phys. Lett.. 95:172109.

Weber J.R., Janotti A., Van de Walle C.G.. 2009. Point defects in Al2O3 and their impact on gate stacks. Microelectronic Engineering. 86:1756.

Weber J.R., Janotti A., Van de Walle C.G.. 2009. Point defects in Al2O3 and their impact on gate stacks. Microelectronic Engineering. 86:1756.

Lyons J.L, Janotti A., Van de Walle C.G. 2009. Role of Si and Ge as impurities in ZnO. Phys. Rev. B. 80:205113.

Peng Y, Xie S, Zheng Y, Brown FLH. 2009. Single-molecule photon emission statistics for systems with explicit time dependence: Generating function approach. J. Chem. Phys.. 131:214107.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.