Jesse McDaniel

The research in our group bridges the gap between applied electronic structure theory and first-principles molecular simulation to enable predictive computational discovery of new materials and new chemistry. This research relies heavily on sophisticated high-performance and high-throughput computing paradigms, employing modern graphics processing unit (GPU) based computing. A primary focus is electrochemistry and electrochemical energy storage applications, and we seek to develop a fundamental understanding of how redox chemistry and other chemical and physical processes are modulated by strong electric fields. We are interested in chemical reaction mechanisms within highly ionic and heterogeneous environments, and are developing multi-scale modeling approaches to study chemical reactivity in the condensed phase. This method development includes novel QM/MM approaches and machine-learning reactive force fields, which are combined with enhanced sampling molecular dynamics/Monte Carlo techniques. Please see our research group website for more details!