Our primary research goal is to use computational methods to design novel molecular catalysts with optimized activity and high selectivity for the conversion of solar energy to fuels, and the activation of small molecules. Electronic structure calculations provide both kinetic and thermodynamic information. This includes the ability to identify rate-determining steps and critical intermediates, such as which factors control the bond breaking and bond making processes that occur at the active site(s). Most of our work is performed in close collaboration with experimentalists
