Selected Publications

2010

Origin of high solubility of silicon in La2O3: A first-principles study
Umezawa, N., & Shiraishi, K. (2010). Origin of high solubility of silicon in La2O3: A first-principles study. Appl. Phys. Lett., 97, 202906.
Oxygen vacancies and donor impurities in beta-Ga2O3
Varley, J. B., Weber, J. R., Janotti, A., & Van de Walle, C. G. (2010). Oxygen vacancies and donor impurities in beta-Ga2O3. Appl. Phys. Lett., 97, 142106.
Population resequencing reveals local adaptation of Arabidopsis lyrata to serpentine soils
Turner, T. L., Bourne, E. C., Von Wettberg, E. J., Hu, T. T., & Nuzhdin, S. (2010). Population resequencing reveals local adaptation of Arabidopsis lyrata to serpentine soils. Nature Genetics, 42, 260-263.
The properties of small Ag clusters bound to DNA bases
Soto-Verdugo, V. \ \ictor, Metiu, H., & Gwinn, E. (2010). The properties of small Ag clusters bound to DNA bases. J. Chem. Phys., 132, 195102.
Quantum Computing with Defects
Weber, J. R., Koehl, W. F., Varley, J. B., Janotti, A., Buckley, B. B., Van de Walle, C. G., & Awschalom, D. D. (2010). Quantum Computing with Defects. Proc. Natl. Acad. Sci., 107, 8513. https://doi.org/http://dx.doi.org/10.1073/pnas.1003052107
Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO\_2
Corr, S. A., Shoemaker, D. P., Melot, B. C., & Seshadri, R. (2010). Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in VO\_2. Physical Review Letters, 105, 056404. https://doi.org/10.1103/PhysRevLett.105.056404 (Original work published 07/2010 C.E.)
Role of strain in polarization switching in semipolar InGaN/GaN quantum wells
Yan, Q., Rinke, P., Scheffler, M., & Van de Walle, C. G. (2010). Role of strain in polarization switching in semipolar InGaN/GaN quantum wells. Appl. Phys. Lett., 97, 181102.
Sequence periodicity and secondary structure propensity in model proteins
Bellesia, G., Jewett, A. I., & Shea, J. -E. (2010). Sequence periodicity and secondary structure propensity in model proteins. Protein Science, 19, 141.
Strain-induced isosymmetric phase transition in BiFeO3
Hatt, A. J., Spaldin, N. A., & Ederer, C. (2010). Strain-induced isosymmetric phase transition in BiFeO3. Phys. Rev. B, 81, 54109.
Structural diversity of dimers of the Alzheimer amyloid-β(25\textendash35) peptide and polymorphism of the resulting fibrils
Wei, G., Jewett, A. I., & Shea, J. -E. (2010). Structural diversity of dimers of the Alzheimer amyloid-β(25\textendash35) peptide and polymorphism of the resulting fibrils. Phys. Chem. Chem. Phys, 12, 3622.
Structural phases of strained LaAlO3 driven by octahedral tilt instabilities
Hatt, A. J., & Spaldin, N. A. (2010). Structural phases of strained LaAlO3 driven by octahedral tilt instabilities. Phys. Rev. B, 82, 195402.
Temperature-Dependent Magnetoelectric Effect from First Principles
Mostovoy, M., Scaramucci, A., Spaldin, N. A., & Delaney, K. T. (2010). Temperature-Dependent Magnetoelectric Effect from First Principles. Phys. Rev. Lett., 105, 87202.
Theoretical Study of Schottky-Barrier Formation at Epitaxial Rare-Earth-Metal/Semiconductor Interfaces
Delaney, K. T., Spaldin, N. A., & Van de Walle, C. G. (2010). Theoretical Study of Schottky-Barrier Formation at Epitaxial Rare-Earth-Metal/Semiconductor Interfaces. Phys. Rev. B, 81, 165312.
Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity
Bousquet, E., Spaldin, N. A., & Delaney, K. T. (2010). Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity. Phys. Rev. Lett., 106, 107202.
Unusual dielectric response in B-site size-disordered hexagonal transition-metal oxides
Choudhury, D., Venimadhav, A., Kakarla, C., & Delaney, K. T. (2010). Unusual dielectric response in B-site size-disordered hexagonal transition-metal oxides. Appl. Phys. Lett., 96, 162903.

2009

Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment
Murray, M. M., Griffin-Krone, M., Bernstein, S. L., Baumketner, A., Condron, M. M., Lazo, N. D., et al. (2009). Amyloid-beta-Protein: Experiment and Theory on the 21-30 Fragment. Phys. Chem. B, 113, 6041.
Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials
Van de Walle, C. G., 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.
Diversity of kinetic pathways in amyloid fibril formation
Bellesia, G., & Shea, J. -E. (2009). Diversity of kinetic pathways in amyloid fibril formation. J. Chem. Phys., 131, 111102.
Effect of beta-sheet propensity on peptide aggregation.
Bellesia, G., & Shea, J. -E. (2009). Effect of beta-sheet propensity on peptide aggregation. J. Chem. Phys., 130, 145103.
The effect of surface tethering on the folding of the src-SH3 protein domain
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.