Molecules are Our Business

Our research bridges the gap between traditional molecular dynamics (what are the atoms doing?) and quantum chemistry (what are the electrons doing?). We are especially interested in electronic excited states, where both of these questions must be answered before a cohesive picture of chemistry can emerge. We have developed the unique capability to perform first-principles simulations of photochemistry, simultaneously solving both the nuclear and electronic Schrodinger equations. We are developing new models of electronic structure theory which will improve our understanding of molecular interactions involving electronically excited states. We are currently investigating cis-trans isomerization of conjugated molecules, electronic excitation migration, ring-opening reactions, mechanisms of detonation and chemistry at high pressure, photoinduced electron transfer in solution, excited-state proton transfer in proteins, C-H bond activation by photoexcited metal atoms, and enzymes with strongly coupled transition metal centers.