Jesse McDaniel

Associate Professor

Education

• B.A., Washington University in St. Louis , 2008
• Ph.D., University of Wisconsin-Madison, 2014

Research

The research in our group bridges the gap between applied electronic structure theory and first-principles molecular simulation to enable predictions of chemical reactivity in complex environments. We develop multi-scale modeling methods and software, including novel QM/MM and quantum embedding approaches, and have a long standing interest in ab initio force field development for molecular simulations. Much of our current research falls under the umbrella of "physical electrochemistry", in which we utilize computer simulations to understand physical properties and chemical reactivity at electrochemical interfaces. Our computational electrosynthesis work is focused on understanding the reactivity of radical ions as modulated by complex electrochemical environments, and we utilize free energy simulations to predict kinetic rate parameters and provide design principles for optimizing reaction yield/selectivity. Furthermore, we utilize computer simulations to conduct fundamental studies of the structure and dynamics at electrochemical interfaces and of complex electrolytes such as room temperature ionic liquids. Please see our research group website for more details!