Towards extending the applicability of density functional theory to weakly bound systems X Wu, MC Vargas, S Nayak, V Lotrich, G Scoles
The Journal of Chemical Physics 115 (19), 8748-8757, 2001
746 2001 A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic gold clusters X Wu, L Senapati, SK Nayak, A Selloni, M Hajaligol
The Journal of chemical physics 117 (8), 4010-4015, 2002
252 2002 Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO 2 (110) surface X Wu, A Selloni, M Lazzeri, SK Nayak
Physical Review B 68 (24), 241402, 2003
143 2003 First principles study of CO oxidation on TiO2 (110): The role of surface oxygen vacancies X Wu, A Selloni, SK Nayak
The Journal of chemical physics 120 (9), 4512-4516, 2004
113 2004 Density-functional study of water adsorption on the PuO 2 (110) surface X Wu, AK Ray
Physical Review B 65 (8), 085403, 2002
110 2002 A density functional study of small neutral and cationic vanadium clusters X Wu, AK Ray
The Journal of chemical physics 110 (5), 2437-2445, 1999
79 1999 Full-potential LAPW electronic structure study of X Wu, AK Ray
Physical Review B 72 (4), 045115, 2005
33 2005 Full-potential LAPW electronic structure study of δ-plutonium and the (001) surface X Wu, AK Ray
Physical Review B 72 (4), 045115, 2005
33 2005 A density functional study of plutonium dioxide X Wu, AK Ray
The European Physical Journal B-Condensed Matter and Complex Systems 19, 345-351, 2001
31 2001 A hybrid-density functional cluster study of the bulk and surface electronic structures of PuO2 X Wu, AK Ray
Physica B: Condensed Matter 301 (3-4), 359-369, 2001
19 2001 A hybrid density functional cluster study of the bulk and surface electronic structures of plutonium monoxide X Wu, AK Ray
Physica B: Condensed Matter 293 (3-4), 362-375, 2001
19 2001 An ab initio study of the use of Ag2− for catalytic oxidation of CO PP Dholabhai, X Wu, AK Ray
Journal of Molecular Structure: THEOCHEM 723 (1-3), 139-145, 2005
15 2005 Density-functional theory applied to d-and f-electron systems X Wu
The University of Texas at Arlington, 2001
13 2001 Sin n and all‐electron Hartree–Fock calculations for n =45 NH March, DJ Klein, AK Ray, X Wu
International journal of quantum chemistry 75 (4‐5), 829-838, 1999
5 1999 O-Vacancy mediated adsorption and reactions of molecular oxygen on the TiO2 (100) surface X Wu, A Selloni, SK Nayak
APS March Meeting Abstracts 2004, W33. 009, 2004
2004 Oxygen vacancy mediated O2 adsorption and CO oxidation on the rutile TiO2 (110) surface X Wu, A Selloni, M Lazzeri, S Nayak
APS March Meeting Abstracts 2003, N12. 014, 2003
2003 RAPID COMMUNICATIONS-Surface physics, low-dimensional systems, and related topics-Oxygen vacancy mediated adsorption and reactions of molecular oxygen on the TiO2 (110) surface X Wu, A Selloni, M Lazzeri, SK Nayak
Physical Review-Section B-Condensed Matter 68 (24), 241402R, 2003
2003 Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry-A density functional study of small neutral and cationic vanadium … X Wu, AK Ray
Journal of Chemical Physics 110 (5), 2437-2445, 1999
1999 