Dr. Cave’s research involves development of methods in electronic structure theory and their applications to understand the reactivity of atoms and molecules.
His group applies ab initio and semi-empirical methods to investigate the ground and excited states of chemical systems in order to predict structure, energetics and reactivity of chemical systems. Of particular interest of late in the group have been studies of the electronic coupling element for electron transfer.
This quantity is related to the likelihood of an electron tunneling from reactant to product and is of chief importance in determining the distance and orientation dependence of long-range electron transfer processes. In collaboration with the Van Ryswyk group we have been using theoretical methods to predict the magnitude of the coupling in porphyrin oligomers in order to attempt to guide their synthetic efforts. Other recent work has been concerned with multi-state effects on the electronic coupling and corrections to time-dependent density functional theory for treatments of classically “multiply excited” states.