Robert J. Cave, PhD, conducts theoretical research on the structure and reactivity of molecules with a particular focus on factors affecting the rate of electron transfer reactions.
He uses advanced techniques to describe the electronic wave functions of atoms and molecules to predict properties such as geometries, vibrational frequencies and charge distributions.
In addition, these wave functions and their properties can be used to predict how molecules “communicate” electronically in the course of electron transfer processes. These studies have been used to model electron transport in water, as well as in specific protein-mediated contacts observed in biological electron transport.
Similar ideas and methods can be used to help understand and refine synthetic charge transfer systems as, for example in solar energy conversion.
He has been a visiting researcher at Brookhaven National Laboratory, Rutgers University and University of Texas at Austin.