The goal of our research is to use statistical mechanical theory to understand chemical processes in molecular liquids and solids. Recently, we have made progress combining electronic structure calculations with condensed phase simulation methods, enabling us to obtain the fluctuating electronic energy levels of a solute embedded in a condensed phase. We have applied these techniques to predict the absorption spectrum of metal atoms in rare gas solvents. Current applications include studies of proton transfer reactions in water and in zeolite catalysts, the latter being of great industrial importance. We are also interested in the statistical mechanics of self-organization in biological systems. Using a combination of analytical and numerical methods, we model the formation of biological structures like surfactant micelles, and the complex domains observed in surfactant monolayers.

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