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
Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition
Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition. Phys. Rev. B, 78, 155107.
. (2008). Energetics of infinite homopolypeptide chains: a new look at commonly used force fields
Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B, 112, 6872.
. (2008). Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules
Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys., 128, 44714.
. (2008). Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides
Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides. Phys. Rev. Lett., 100, 45505.
. (2008). A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water
A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water. J. Chem. Phys., 129, 134511.
. (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
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.
. (2008). Optimizing optical absorption of TiO2 by alloying with TiS2
Optimizing optical absorption of TiO2 by alloying with TiS2. Appl. Phys. Lett., 92, 41104.
. (2008). Preface to special topic: A survey of some new developments in heterogeneous catalysis
Preface to special topic: A survey of some new developments in heterogeneous catalysis. J. Chem. Phys., 128 (18), art. no. 182501.
. (2008). Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study
Reduction in charged defects associated with oxygen vacancies in hafnia by magnesium incorporation: First-principles study. Appl. Phys. Lett., 93, 223104.
. (2008). Role of hydrogen at germanium/dielectric interfaces
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.
. (2008). Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO (101bar0) surface
Selective promotion of different modes of methanol adsorption via the cation substitutional doping of a ZnO (101bar0) surface. J. Catalysis, 254(2), 325-331.
. (2008). Sources of Electrical Conductivity in SnO2
Sources of Electrical Conductivity in SnO2. Phys. Rev. Lett., 101, 55502.
. (2008). Sources of unintentional n-type conductivity in InN
Sources of unintentional n-type conductivity in InN. Appl. Phys. Lett., 92, 32104.
. (2008). Structure and stability of amyloid fibrils formed from synthetic beta-peptides
Structure and stability of amyloid fibrils formed from synthetic beta-peptides. Frontiers In Bioscience, 13(9), 6957-6965.
. (2008). Vacancy formation and CO adsorption on gold-doped ceria surfaces
Vacancy formation and CO adsorption on gold-doped ceria surfaces. Surface Science, 602, 2734-2742.
. (2008). Variable density and viscosity, miscible displacements in capillary tubes
Variable density and viscosity, miscible displacements in capillary tubes. European Journal Of Mechanics - B/Fluids, 27, 268-289.
. (2008). 2007
Catalysis by doped oxides: CO oxidation by AuxCe1-xO2
Catalysis by doped oxides: CO oxidation by AuxCe1-xO2. Journal Of Catalysis, 245, 205-214.
. (2007). Convergence of third order correlation energy in atoms and molecules
Convergence of third order correlation energy in atoms and molecules. Journal Of Computational Chemistry, 28, 547-554.
. (2007). Dangling-bond defects and hydrogen passivation in germanium
Dangling-bond defects and hydrogen passivation in germanium. Appl. Phys. Lett., 91, 142101.
. (2007). An Efficient Real Space Method for Orbital-Free Density-Functional Theory
An Efficient Real Space Method for Orbital-Free Density-Functional Theory. Comm. Comp. Phys., 2 (2), 334-357.
. (2007).