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Linear Algerbra and Linear Operators in Engineering
with applications in Mathematica
H. Ted Davis and Kendall T. Thomson
in press (Academic Press, 2000)

Zeolites and Aluminosilicates

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

K.T.Thomson, R.M.Wentzcovitch, M.S.T.Bukowinski,
Science 274, 1880-1882 (1996).

First Principles Study of High Pressure Alumina Polymorphs
W.Duan, R.M.Wentzcovitch, K.T.Thomson,
Phys. Rev. B 57, 10363-10369 (1998).

A Density Functional Study of Sodalite:
A New View on an Old System

K.T.Thomson, R.M.Wentzcovitch, H.T.Davis, A.V.McCormick,
Chem. Phys. Lett. 283, 39-43 (1998).

A First Principles Study of the Electronic Structure of Sodalite
K.T.Thomson, R.M.Wentzcovitch,
J. Chem. Phys. 108, 8584-8588 (1998).

The Effects of a Dynamic Lattice on Methane Self-Diffusivity
Calculations in AlPO4-5

K.T.Thomson, A.V.McCormick, H.T.Davis,
J. Chem. Phys. 112, 3345-3350 (2000).

DFT Investigation of Alkoxide Formation from Olefins in H-ZSM-5
A. Bhan, Y.V. Joshi, W.N. Delgass, K.T.Thomson,
J. Phys. Chem. B 107, 10476-10487 (2003).

A DFT-Based Reaction Pathway Analysis of Hexadiene Cyclization via
Carbenium Ion Intermediates: Mechanistic Study of Light Alkane Aromatization Catalysis

Y.V. Joshi, A. Bhan, K.T.Thomson,
J. Phys. Chem. B accepted (2003).

Formation of Hydrogen Peroxide from H2 and O2 Over
Neutral Gold Trimer: A DFT Study

D.H.Wells Jr., W.N.Delagss, K.T.Thomson,
J. Catal. submitted (2003).

Evidence of Defect-Promoted Reactivity for Epoxidation of Propylene
in Titanosilicate (TS-1) Catalysts: A DFT Study

D.H.Wells Jr., W.N.Delagss, K.T.Thomson,
J. Am. Chem. Soc. 126, 2956-2962 (2004).

Activated Carbons and Porous Media

Modeling Structural Morphology of Micro-Porous Carbons by
Reverse Monte Carlo

K.T.Thomson and K.E.Gubbins
Langmuir 16, 5761-5773 (2000).

An Improved Model of Microporous Carbon Morphology Using
Molecular Simulation

K.T.Thomson, J. Pikunic, K.E.Gubbins
in Adsorption Science and Technology. D.D.Do Ed., World Scientific, London. 2000

Improved Molecular Models for Porous Carbons
J. Pikunic, R.J.-M Pellenq, K.T. Thomson, J.-N. Rouzaud, P. Levitz, K.E. Gubbins,
Stud. Surf. Sci. and Catal. 132, 647-652 (2000).

Review Article: Water in Porous Carbon
(with J.K. Brennan, T.J. Bandosz, and K.E.Gubbins)
Colloids and Surfaces A 187-188, 539-168 (2001)

Structure Models of Porous Carbons
T.J. Bandozs, M. Biggs, K.E. Gubbins, K. Kaneko, J. Pikunic, K.T. Thomson
in Chemistry and Physics of Carbon, Vol 28, L.R. Radovic ed., Marcel Dekker Inc., New York, 2003, pg 1-228.

Adsorption in Carbon Aerogels: A Molecular Simulation Study
S. Gavalda, K.E. Gubbins, Y. Hanzawa, K. Kaneko, K.T. Thomson
Langmuir 18, 2141-2151 (2002).

Adsorption of Water in Activated Carbons: Effects of Pore Blocking and Connectivity
J.K. Brennan, K.T. Thomson, K.E. Gubbins
Langmuir 18, 5438-5447 (2002).

Surface Chemistry and Adsorption

Electron-Sharing Indices in Extended Systems: Using DFT to Probe and Predict
Adsorbate/Substrate Resonance on Metal Surfaces

Chem. Phys. Lett., in review (2002).

Catalyst Design: Knowledge Extraction from High Throughput Experimentation
J.M. Caruthers, J.A. Lauterbach, K.T.Thomson, V. Venkatasubramanian, C.M. Snively,
A. Bahn, S. Katare, G. Oskarsdottir
J. catal., in review (2002).

Density Functional Theory Investigation of Gold Cluster Geometry and Gas-Phase
Reactivity with O2

D.H.Wells Jr., W.N.Delgass, K.T.Thomson,
J. Chem. Phys. 117, 10597-10603 (2002).


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