Summary: The dynamics of molecules in condensed phases control phenomena ranging from biological processes to the course of liquid phase chemical reactions to the mechanical properties of materials. Our group develops theoretical methods for interpreting and predicting the motions of both small molecules and macromolecules in the liquid state. A principal research area is the development of semiclassical approximations to quantum mechanics that can be applied to the interpretation of multidimensional infrared spectroscopy of biomolecules.

Summary: Our research is concerned with the bound state and reaction dynamics of molecular and atomic systems. Processes of interest include intramolecular vibrational energy transfer, unimolecular dissociation, and collisional energy transfer. Classical trajectory methods, semiclassical theories, and direct solution of the nuclear Schrodinger equation are employed as appropriate to investigate fundamental problems in intramolecular and collision dynamics. We are also interested in novel semiclassical ap

Summary: 2000 electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong electronic correlation problems. Of particular theoretical interest are the construction of fast (polynomial) algorithms to solve the quantum many-particle problem, and the treatment of correlation in time-dependent processes

Summary: 1973 Our research uses a combination of theory and experiment to study fundamental questions of reaction mechanism. On the theoretical side we use ab initio electronic-structure calculations and quasiclassical molecular dynamics simulations. The experimental work frequently involves organic synthesis, followed typically by kinetics studies, some of which are carried out in supercritical fluids.