K. T. Thomson

发表

Formation of hydrogen peroxide from H2 and O2 over a neutral gold trimer: a DFT study

W. Delgass, Kendall T. Thomson, D. H. Wells, 2004 .

Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O2

W. Delgass, Kendall T. Thomson, D. H. Wells, 2002 .

Chapter 11 – Propylene Epoxidation by O2 + H2 over Au Nanoparticles on Ti-Nanoporous Supports

W. Delgass, Kendall T. Thomson, A. Joshi, 2008 .

High ethane dehydrogenation activity of [GaH]2+Al pair sites in Ga/H-[Al]ZSM-5: A DFT thermochemical analysis of the catalytic sites under reaction conditions

Yogesh V. Joshi, Kendall T. Thomson, K. T. Thomson, 2007 .

The roles of gallium hydride and Brønsted acidity in light alkane dehydrogenation mechanisms using Ga-exchanged HZSM-5 catalysts: A DFT pathway analysis

Yogesh V. Joshi, Kendall T. Thomson, K. T. Thomson, 2005 .

The nature of aryloxide and arylsulfide ligand bonding in dimethyltitanium complexes containing cyclopentadienyl ligation.

I. P. Rothwell, Kendall T. Thomson, T. Manz, 2005, Dalton transactions.

Adsorption of water in activated carbons: Effects of pore blocking and connectivity

K. Gubbins, J. Brennan, Kendall T. Thomson, 2002 .

Molecular models of porous carbons

K. Gubbins, M. Biggs, K. Kaneko, 2003 .

Molecular modeling of carbon aerogels

K. Gubbins, K. Kaneko, S. Gavaldá, 2001 .

A quantum chemical study of comparison of various propylene epoxidation mechanisms using H2O2 and TS-1 Catalyst.

W. Delgass, Kendall T. Thomson, A. Joshi, 2006, The journal of physical chemistry. B.

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 investigation.

W. Delgass, Kendall T. Thomson, A. Joshi, 2005, The journal of physical chemistry. B.

Improved Molecular Models for Porous Carbons

J. Rouzaud, K. Gubbins, P. Levitz, 2001 .

Quantitative Effects of Ion Pairing and Sterics on Chain Propagation Kinetics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes

Krista A. Novstrup, J. Caruthers, W. Delgass, 2008 .

Kinetic Modeling of 1-Hexene Polymerization Catalyzed by Zr(tBu-ONNMe2O)Bn2/B(C6F5)3

J. Caruthers, W. Delgass, M. Abu‐Omar, 2012 .

Structure–Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis

J. Caruthers, W. Delgass, M. Abu‐Omar, 2012 .

Mechanistic detail revealed via comprehensive kinetic modeling of [rac-C(2)H4(1-indenyl)2ZrMe2]-catalyzed 1-hexene polymerization.

Krista A. Novstrup, J. Caruthers, W. Delgass, 2010, Journal of the American Chemical Society.

Structure-activity correlation in titanium single-site olefin polymerization catalysts containing mixed cyclopentadienyl/aryloxide ligation.

Krista A. Novstrup, J. Caruthers, W. Delgass, 2007, Journal of the American Chemical Society.

CO adsorption on pure and binary-alloy gold clusters: a quantum chemical study.

W. Delgass, W Nicholas Delgass, A. Joshi, 2006, The Journal of chemical physics.

Electronic Descriptors for the Adsorption Energies of Sulfur-Containing Molecules on Co/MoS2, Using DFT Calculations

Yogesh V. Joshi, W. Delgass, Kendall T. Thomson, 2009 .

Interpretation of chromatographic retentions of simple solutes with an amylose-based sorbent using infrared spectroscopy and DFT modeling

Rahul B. Kasat, E. Franses, C. Y. Chin, 2006 .

Direct probing of sorbent-solvent interactions for amylose tris(3,5-dimethylphenylcarbamate) using infrared spectroscopy, X-ray diffraction, solid-state NMR, and DFT modeling.

Rahul B. Kasat, H. Hillhouse, E. Franses, 2006, The journal of physical chemistry. B.

Water in porous carbons

K. Gubbins, J. Brennan, T. Bandosz, 2001 .

Evidence of defect-promoted reactivity for epoxidation of propylene in titanosilicate (TS-1) catalysts: a DFT study.

W. Delgass, Kendall T. Thomson, W Nicholas Delgass, 2004, Journal of the American Chemical Society.

H2 adsorption and H/D exchange on Au/TS-1 and Au/S-1 catalysts

W. Delgass, Kendall T. Thomson, A. Joshi, 2007 .

The effects of a dynamic lattice on methane self-diffusivity calculations in AlPO4-5

H. Davis, A. McCormick, K. T. Thomson, 2000 .

Brønsted Acid Catalyzed Cyclization of C7 and C8 Dienes in HZSM-5: A Hybrid QM/MM Study and Comparison with C6 Diene Cyclization

Yogesh V. Joshi, Kendall T. Thomson, K. T. Thomson, 2008 .

Embedded cluster (QM/MM) investigation of C6 diene cyclization in HZSM-5

Yogesh V. Joshi, Kendall T. Thomson, K. T. Thomson, 2005 .

Catalyst design: knowledge extraction from high-throughput experimentation

Venkat Venkatasubramanian, Santhoji Katare, James M. Caruthers, 2003 .

Density Functional Theory Investigation into Structure and Reactivity of Prenucleation Silica Species

Kendall T. Thomson, K. T. Thomson, C. Schaffer, 2008 .

Lifting the Pt[100] surface reconstruction through oxygen adsorption: a density functional theory analysis.

N. A. Deskins, J. Lauterbach, K. T. Thomson, 2005, The Journal of chemical physics.

DFT-based reaction pathway analysis of hexadiene cyclization via carbenium ion intermediates: Mechanistic study of light alkane aromatization catalysis

Yogesh V. Joshi, Kendall T. Thomson, K. T. Thomson, 2004 .

Interaction of Carbon Monoxide with Small Gold Clusters Inside TS-1 Pores

A. Joshi, K. T. Thomson, and W. Nicholas Delgass, 2007 .

Mechanistic implications of Aun/Ti-lattice proximity for propylene epoxidation

W. Delgass, Kendall T. Thomson, A. Joshi, 2007 .

Investigation of Gold−Silver, Gold−Copper, and Gold−Palladium Dimers and Trimers for Hydrogen Peroxide Formation from H2 and O2

Kendall T. Thomson, A. Joshi, K. T. Thomson, 2007 .

A density functional study of the electronic structure of sodalite

R. Wentzcovitch, K. T. Thomson, 1998 .

Adsorption of Copper Clusters in TS-1 Pores: Ti versus Si and Gold versus Copper

W. Delgass, A. Joshi, K. T. Thomson, 2007 .

Polymorphs of Alumina Predicted by First Principles: Putting Pressure on the Ruby Pressure Scale

R. Wentzcovitch, Kendall T. Thomson, K. T. Thomson, 1996, Science.

Partial oxidation of propylene to propylene oxide over a neutral gold trimer in the gas phase: a density functional theory study.

W. Delgass, Kendall T. Thomson, A. Joshi, 2006, The journal of physical chemistry. B.

A density functional study of sodalite: a new view on an old system

H. Davis, A. McCormick, R. Wentzcovitch, 1998 .

First-principles study of high-pressure alumina polymorphs

R. Wentzcovitch, W. Duan, K. T. Thomson, 1998 .

Nitrogen adsorption in carbon aerogels: A molecular simulation study

K. Gubbins, Y. Hanzawa, Kendall T. Thomson, 2002 .