Research

The focus of the chemical physics theory group is the theory of chemical processes: i.e., a multi-scale theoretical chemistry which would cover the description of processes on various scales, from a microscopic ab initio level to a macroscopic level, using diverse theoretical tools and stimulated by the contact to experiment. The main direction concerns chemical processes in condensed phases, where "condensed phase" is to be understood in a general sense, e.g., including solvation, energy transfer and reactions in bulk and confined fluids as well as enzymatic and other processes in biological systems and energy transfer processes in molecular nanostructures.

Within the general theme of condensed-phase processes, our research activities cover the following main areas:

• Solvation and molecular interactions in biology and confined media. (Daniel Borgis, Anne Boutin)
• Excited state processes in complex molecular systems. (Irene Burghardt)
• Solvation, Energy Transfer and Reaction Dynamics in water, at interfaces, and in biological environments. (Casey Hynes, Damien Laage)
• Reactivity and spectroscopy in solution and at interfaces by ab initio molecular dynamics. (Rodolphe Vuilleumier)