Professor Thomson's research is in the area of computational catalysis and nanoporous material design. His group uses state of the art molecular simulation and modeling tools, such as ab inito molecular dynamics and electronic density functional theory, to model the chemistry of complex materials. Ab initio electronic structure calculations provide the most accurate means for predicting and simulating molecular and solid state systems. In essence one obtains a complete description of the electronic states (through their wave functions) from which a variety of macroscopic and local properties can be obtained.

Current research involves theoretical studies into the fundamental chemistry of catalytic systems. Using state of the art quantum theoretical calculations, Professor Thomson's group investigates the electronic structure of materials and the chemical nature of catalytic activity. Ab initio calculations are used to study reactions in crystalline lattices (such as zeolites), on active surfaces, on metal aggregates, and in mixed metal-oxides. This leads to direct theoretical methods for (1) studying the nature of adsorbate-lattice interactions, (2) investigating reactivity dependence on lattice and surface microstructure, and (3) providing energetic analysis of activated reaction pathways. Using these techniques, Professor Thomson's group is discovering and designing better catalysts to serve society's needs.

Another goal of professor Thomson's research is to integrate the concept of rational materials design with fundamental molecular-scale computation. Purdue University and Professor Thomson are at the cutting edge in the pursuit of a new paradigm in computational materials design, providing novel computer tools to assist in the discovery of novel materials. Professor Thomson uses ab initio (quantum theory) based simulations to model materials design and function at the molecular scale. Much of this effort involves developing computational tools to assist in the design and discovery of novel materials---materials for important applications such as fuel cell technology, remediation and separation technology, chemical & biochemical sensing technology, molecular electronics, and environmental catalysis.

“Structure-Activity Correlation for Relative Chain Initiation to Propagation Rates in Single-Site Olefin Polymerization Catalysis,” T. A. Manz, J. M. Caruthers, S. Sharma, K. Phomphrai, K. T. Thomson, W. N. Delgass, and M. M. Abu-Omar, Organometallics, 31 (2), 602–618, (2012)

“Kinetic Modeling of 1-Hexene Polymerization Catalyzed by Zr(tBu-ONNMe2O)Bn2/B(C6F5)3” J. M. Switzer, N. E. Travia, D. K. Steelman, G. A. Medvedev, K. T. Thomson, W. N. Delgass, M. M. Abu-Omar, and J. M. Caruthers, Macromol., in press (2012)