Selected Publications

2008

Energetics of infinite homopolypeptide chains: a new look at commonly used force fields
Penev, E., Ireta, J., & Shea, J. E. (2008). Energetics of infinite homopolypeptide chains: a new look at commonly used force fields. J Phys Chem B, 112, 6872.
Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules
etien, C. \, & Metiu, H. (2008). Enhanced adsorption energy of Au1 and O2 on the stoichiometric TiO2(110) surface by coadsorption with other molecules. J. Chem. Phys., 128, 44714.
Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides
Janotti, A., Reunchan, P., Limpijumnong, S., & Van de Walle, C. G. (2008). Mutual Passivation of Electrically Active and Isovalent Impurities in Dilute Nitrides. Phys. Rev. Lett., 100, 45505.
A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water
Jho, Y. S., Kim, M. W., Pincus, P. A., & Brown, F. L. H. (2008). A numerical study of the electrostatic properties of two finite-width charged dielectric slabs in water. J. Chem. Phys., 129, 134511.
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.