Publications

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.

Pages