Computational Chemical Dynamics of Complex Systems

We are focusing on addressing the challenges of accurately treating both the energetics and dynamics of molecular processes in both gas and condensed phases. The project includes tools for calculating reaction rates and transport properties and for investigating energetic processes, catalysis, and dynamics. We have developed protocols for calculating relevant thermodynamic and kinetic parameters and computational software for carrying out calculations based on these protocols. We have developed an array of methods for multi-time-scale simulation. The algorithms being developed are general enough to apply to a variety of problems, for example, catalysis in zeolites, catalysis on surfaces of metals and metal oxides, catalysis by and on nanoparticles, and partitioning and reactivity of aqueous solutions containing electrolytes at metal/water interfaces. In the computational photochemistry area, we have developed methods and software for excited state energies in the gas phase and we are working on those for the solution phase, as required to address condensed-phase effects on the excitation energies and couplings, couplings between excited states in the gas phase and the liquid phase, and new dynamics methods for non-Born-Oppenheimer processes in gaseous and liquid phases.