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The Journal of Chemical Physics|May 28, 2005
Lifting the Pt[100] surface reconstruction through oxygen adsorption: a density functional theory analysisN Aaron Deskins, Jochen Lauterbach, Kendall T Thomson
The Journal of Physical Chemistry. B|August 18, 2006
Adsorption of small Au(n) (n = 1-5) and Au-Pd clusters inside the TS-1 and S-1 poresAjay M Joshi, W Nicholas Delgass, Kendall T Thomson
The Journal of Physical Chemistry. B|July 21, 2006
Comparison of the catalytic activity of Au3, Au4+, Au5, and Au5- in the gas-phase reaction of H2 and O2 to form hydrogen peroxide: a density functional theory investigationAjay M Joshi, W Nicholas Delgass, Kendall T Thomson
Journal of the American Chemical Society|March 5, 2004
Evidence of defect-promoted reactivity for epoxidation of propylene in titanosilicate (TS-1) catalysts: a DFT studyDavid H Wells, W Nicholas Delgass, Kendall T Thomson
The Journal of Physical Chemistry. B|February 14, 2006
Partial oxidation of propylene to propylene oxide over a neutral gold trimer in the gas phase: a density functional theory studyAjay M Joshi, W Nicholas Delgass, Kendall T Thomson
The Journal of Physical Chemistry. B|November 17, 2006
Analysis of O(2) adsorption on binary-alloy clusters of gold: energetics and correlationsAjay M Joshi, W Nicholas Delgass, Kendall T Thomson
The Journal of Physical Chemistry. B|July 28, 2006
A quantum chemical study of comparison of various propylene epoxidation mechanisms using H2O2 and TS-1 CatalystDavid H Wells, Ajay M Joshi, W Nicholas Delgass, et al.
The Journal of Chemical Physics|November 30, 2006
CO adsorption on pure and binary-alloy gold clusters: a quantum chemical studyAjay M Joshi, Mark H Tucker, W Nicholas Delgass, et al.
Dalton Transactions (Cambridge, England : 2003)|February 11, 2005
The nature of aryloxide and arylsulfide ligand bonding in dimethyltitanium complexes containing cyclopentadienyl ligationThomas A Manz, Andrew E Fenwick, Khamphee Phomphrai, et al.
The Journal of Physical Chemistry. B|July 21, 2006
Direct probing of sorbent-solvent interactions for amylose tris(3,5-dimethylphenylcarbamate) using infrared spectroscopy, X-ray diffraction, solid-state NMR, and DFT modelingRahul B Kasat, Yury Zvinevich, Hugh W Hillhouse, et al.
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