Jesse McDaniel

Position title: Professor of Chemistry, Georgia Tech


Current Position
Georgia Tech
Research Website
McDaniel Group

Google Scholar Page

Group Homepage


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


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.