Research efforts are aimed at the elucidation of the fundamental molecular-level origins of chemical behavior in condensed phases, with emphasis on liquids. While most chemistry occurs in a condensed environment, a detailed mechanistic understanding presents a challenge since intimate interactions exist between many molecules. Current specific research thrusts include topics in chemical physics, biophysical chemistry, and materials science. These include:

• Aqueous solvation effects on molecular conformation and solute electronic structure, including biomolecular solvation.
• Chemistry in supercritical solvents, particularly CO₂, with an emphasis on understanding the novel elements of surfactant design in such solvents.
• Quantum dynamics - electronic excited state dynamics in condensed phases, including dynamics in molecular electronic materials and mechanistic photochemistry; nuclear quantum effects, including vibrational relaxation.

To realize this research plan, we emphasize realistic atomistic descriptions of complex molecular systems, and we focus on the development and application of theoretical and computational approaches to structural and dynamic chemical processes. These approaches are founded in classical and quantum statistical mechanics and in quantum chemistry, and involve the development of algorithms and the implementation of numerical methods underlying effective computer simulation tools.