Research Interests

As a theoretical physical chemist, my research interests are understanding and predicting, at the microscopic level, the rates and mechanisms of chemical reactions in solution and at surfaces, as well as phenomena allied to them, including reorientation, vibrational energy transfer and solvation dynamics. Methods employed include quantum chemistry, classical and quantum dynamics simulations, and (as often as possible) analytic modeling. Typically, we focus on reactions which involve transfer of charge, such as SN1 ionic dissociations, SN2 nuclear substitutions, acid-base proton transfer reactions, and electron transfer reactions, all occurring in a polar solvent, most often water; for such reactions and solvents, the microscopic dynamics will different considerably from those in the gas phase, due to strong electrostatic interactions. We attempt, to the extent possible, to connect our work to existing (and future) experiments exploring these reactions and phenomena. Examples include connecting reaction dynamics, as probed by ultrafast electronic spectroscopy, to dynamical solvent measures such as dielectric relaxation times, and connecting water reorientation dynamics to ultrafast multidimensional infrared spectroscopy signatures. In the past decade or so, we have extended our research to heterogeneous reactions related to atmospheric ozone depletion, Interstellar Medium prebiotic production of amino acids, biochemical enzymatic reactions, and water splitting catalysis important for solar energy conversion.

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Section 14: Chemistry