Publications

CSC research acknowledged in publications and presentations.

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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

O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: The importance of spin conservation
etien, C. \, & Metiu, H. (2008). O2 evolution on a clean partially reduced rutile TiO2(110) surface and on the same surface precovered with Au1 and Au2: The importance of spin conservation. J. Chem. Phys., 129, 74705.
Optimizing optical absorption of TiO2 by alloying with TiS2
Umezawa, N., Janotti, A., Rinke, P., Chikyow, T., & Van de Walle, C. G. (2008). Optimizing optical absorption of TiO2 by alloying with TiS2. Appl. Phys. Lett., 92, 41104.
Preface to special topic: A survey of some new developments in heterogeneous catalysis
Metiu, H. (2008). Preface to special topic: A survey of some new developments in heterogeneous catalysis. J. Chem. Phys., 128 (18), art. no. 182501.
Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study
Umezawa, N., Sato, M., & Shiraishi, K. (2008). Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study. Appl. Phys. Lett., 93, 223104.
Role of hydrogen at germanium/dielectric interfaces
Van de Walle, C. G., Weber, J. R., & Janotti, A. (2008). Role of hydrogen at germanium/dielectric interfaces. Thin Solid Films, Volume 517, Issue 1, Fifth International Conference on Silicon Epitaxy and Heterostructures (ICSI-5), 144-147.
Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO (101bar0) surface
Pala, R. G. S., & Metiu, H. (2008). Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO (101bar0) surface. J. Catalysis, 254(2), 325-331.
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.