Baron Peters

Associate Professor
Senior Investigator
UC Santa Barbara


Computational Chemistry


The Peters group uses and develops techniques in molecular simulation, computational chemistry, and rare events to understand reaction rates and mechanisms. Peters will use electrostatic models and computational methods to understand how ionic strength and double layers at Cu electrodes influence the free energy of different intermediates and transition states in electrochemical CO2 reduction. These theoretical analyses can predict trends which can then help reject or confirm specific mechanistic hypotheses using the findings of CenSURF experimentalists. The Peters group will also compute reorganization energies and redox free energies to understand CO2 reduction by molecular Cu complexes in solution.