Department of Chemical Engineering
Engineering II, Office 3339
Santa Barbara, CA 93106-5080
Professor Peters' research focuses on the kinetics of nucleation, electron transfer, and catalytic reactions depend on the properties of short-lived and rarely-visited transition states that cannot be directly observed in experiments. We gain insight into the properties of transition states using molecular simulation and electronic structure theory. Examples include the effects of solution additives on nucleation rates for crystallization, the dominant electron transfer conduits in realistic fluctuating environments, and catalytic reaction mechanisms. When applications pose new challenges beyond the scope of available techniques, we develop theories and algorithms to address those challenges. In particular, we specialize in path sampling methods for free energies and reaction coordinate identification, metrics for reaction coordinate error, methods to obtain accurate rate constants, and multiscale simulation approaches.