Dr. Woo’s research focuses on using computer simulations model chemical processes at the atomic and electronic level. When examining individual molecules at this microscopic scale, quantum mechanical effects are important, in fact a sub-discipline of chemistry has evolved that is known as quantum chemistry. Quantum chemical simulations can provide detailed information and insights into processes that are difficult or impossible to obtain experimentally. Dr. Woo's research lab is focused on developing new simulation methods and applying them to study problems of technological importance. There is a particular focus on studying catalytic systems which are important for energy storage and energy conversion; there is also focus on catalysts used in the synthesis of new compounds and pharmaceuticals.
Selected publications
- Alavi, S., and T.K. Woo. How Much Carbon Dioxide Can be Stored in Structure H Clathrate Hydrates? A Molecular Dynamics Study. Journal of Chemical Physics,126, 044703/1-7, 2007
- Yang, Z., T.K. Woo, M. Baudin, and K. Hermansson. Atomic and Electronic Structure of Unreduced and Reduced CeO2 Surfaces: A First-principles Study. J. Chem. Phys., 120, 7741-7749. , 2004
- Lafrance, M., C.N. Rowley, T.K. Woo, and K. Fagnou. Catalytic Intermolecular Direct Arylation of Perfluorobenzenes. Journal of the American Chemical Society, 128, 8754-8756., 2006
- Zahariev, F., S.V. Dudiy, J. Hooper, F. Zhang, and T.K. Woo. Systematic Method to New Phases of Polymeric Nitrogen Under High-pressure. Physical Review Letters, 97, 155503/1-4., 2006
- Mosey, N.J., M.H. Müser, T.K. Woo. Molecular Mechanism for the Functionality of Lubricant Additives. Science, 307, 1612-1615. , 2005