Our research group is carrying out theoretical and computational studies of chemical reaction dynamics, quantum mechanics applied to molecular systems, and molecular modeling.
Additional work focuses on molecular energy levels and potential energy surfaces.
Application areas include quantum photochemistry, biomolecules, high-energy species, atmospheric and environmental chemistry, and combustion. We are applying quantum mechanical and semiclassical collision theory, including new variational basis set approaches, to reactive collisions. Another area of research is variational transition-state theory, which is being used for the calculation of chemical reaction rates. Reactions of polyatomic molecules involved in energy production processes and catalysis, various organic reactions in the gas phase, in solution, and on metallic surfaces, kinetic isotope effects, tunneling, quantum effects on microhydrated reactions, and state-selective chemistry are some areas of current application. Energy transfer problems are also under study.