Publications

CSC research acknowledged in publications and presentations.

Please remember to continue to acknowledge the use of CSC resources with

 

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 2308708) at UC Santa Barbara.

Selected Publications

2008

Sources of Electrical Conductivity in SnO2
Singh, A. K., Janotti, A., Scheffler, M., & Van de Walle, C. G. (2008). Sources of Electrical Conductivity in SnO2. Phys. Rev. Lett., 101, 55502.
Sources of unintentional n-type conductivity in InN
Janotti, A., & Van de Walle, C. G. (2008). Sources of unintentional n-type conductivity in InN. Appl. Phys. Lett., 92, 32104.
Structure and stability of amyloid fibrils formed from synthetic beta-peptides
Bellesia, G., & Shea, J. -E. (2008). Structure and stability of amyloid fibrils formed from synthetic beta-peptides. Frontiers In Bioscience, 13(9), 6957-6965.
Vacancy formation and CO adsorption on gold-doped ceria surfaces
Nolan, M., Verdugo, S., & Metiu, H. (2008). Vacancy formation and CO adsorption on gold-doped ceria surfaces. Surface Science, 602, 2734-2742.
Variable density and viscosity, miscible displacements in capillary tubes
Vanaparthy, S. H., & Meiburg, E. (2008). Variable density and viscosity, miscible displacements in capillary tubes. European Journal Of Mechanics - B/Fluids, 27, 268-289.

2007

Catalysis by doped oxides: CO oxidation by AuxCe1-xO2
Shapovalov, V., & Metiu, H. (2007). Catalysis by doped oxides: CO oxidation by AuxCe1-xO2. Journal Of Catalysis, 245, 205-214.
Convergence of third order correlation energy in atoms and molecules
Kahn, K., Granovsky, A. A., & Noga, J. (2007). Convergence of third order correlation energy in atoms and molecules. Journal Of Computational Chemistry, 28, 547-554.
Dangling-bond defects and hydrogen passivation in germanium
Weber, J. R., Janotti, A., Rinke, P., & Van de Walle, C. G. (2007). Dangling-bond defects and hydrogen passivation in germanium. Appl. Phys. Lett., 91, 142101.
An Efficient Real Space Method for Orbital-Free Density-Functional Theory
ia-Cervera, C. J. G. \ \. (2007). An Efficient Real Space Method for Orbital-Free Density-Functional Theory. Comm. Comp. Phys., 2 (2), 334-357.
Hydrogen multicenter bonds
Janotti, A., & Van de Walle, C. G. (2007). Hydrogen multicenter bonds. Nature Materials, 6, 44-47.
Hydrogen-related defects in sodium alanate
Peles, A., & Van de Walle, C. G. (2007). Hydrogen-related defects in sodium alanate. Journal Of Alloys And Compounds, Proceedings of the International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2006), 446-447.
Microscopic origins of surface states on nitride surfaces
Van de Walle, C. G., & Segev, D. (2007). Microscopic origins of surface states on nitride surfaces. J. Appl. Phys., 101, 81704.
Numerical Simulation of an Electroweak Oscillon
Graham, N. (2007). Numerical Simulation of an Electroweak Oscillon. Physical Review D, 76, 85017.
Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin
Zhuang, Z., Jaeger, L., & Shea, J. -E. (2007). Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin. Nucleic Acids Res, 35, 6995-7002.

2006

Aggregation of polyalanine in a hydrophobic environment
Soto, P., Baumketner, A., & Shea, J. E. (2006). Aggregation of polyalanine in a hydrophobic environment. J Chem Phys., 124(13), 134904.
Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy
Khanna, V., Cochran, E. W., Hexemer, A., Stein, G. E., Fredrickson, G. H., Kramer, E. J., et al. (2006). Controlling the near surface orientation of block copolymer lamellae and cylinders using chain architecture and surface energy. Pmse Preprints, 95, 41ä\ o\~n42.
Defects and their removal in block copolymer thin film simulations
Bosse, A. W., Sides, S. W., Katsov, K., ia-Cervera, C. J. G. \ \, & Fredrickson, G. H. (2006). Defects and their removal in block copolymer thin film simulations. Journal Of Polymer Science. Part B, Polymer Physics, -44, 2495.
Density functional study of the CO oxydation on a doped rutile TiO2(110): effects of ionic Au in catalysis
etien, C. \, & Metiu, H. (2006). Density functional study of the CO oxydation on a doped rutile TiO2(110): effects of ionic Au in catalysis. Catal. Lett., 107, 143.
Effects of cation d states on III-nitride and II-oxide wide-band-gap semiconductors
Janotti, A., Segev, D., & Van de Walle, C. G. (2006). Effects of cation d states on III-nitride and II-oxide wide-band-gap semiconductors. Physical Review B, 74, 45202.
Effects of solvent on the structure of the Alzheimer amyloid-b(25-35) peptide
Wei, G., & Shea, J. -E. (2006). Effects of solvent on the structure of the Alzheimer amyloid-b(25-35) peptide. Biophys. J., 91, 1638.