Publications

2010
Corr SA, Shoemaker DP, Melot BC, Seshadri R.  2010.  Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO{\_}2. Physical Review Letters. 105:056404.
Yan Q, Rinke P, Scheffler M, Van de Walle CG.  2010.  Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Appl. Phys. Lett.. 97:181102.
Bellesia G., Jewett A.I, Shea J.-E..  2010.  Sequence periodicity and secondary structure propensity in model proteins. Protein Science. 19:141.
Hatt AJ, Spaldin NA, Ederer C.  2010.  Strain-induced isosymmetric phase transition in BiFeO3. Phys. Rev. B. 81:54109.
Wei G, Jewett AI, Shea J-E.  2010.  Structural diversity of dimers of the Alzheimer amyloid-β(25–35) peptide and polymorphism of the resulting fibrils. Phys. Chem. Chem. Phys. 12:3622.
Hatt AJ, Spaldin NA.  2010.  Structural phases of strained LaAlO3 driven by octahedral tilt instabilities. Phys. Rev. B. 82:195402.
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.

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