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. Applications of particular focus are materials and chemical systems utilized in electrochemical energy storage. Current research projects target fundamental understanding of electrode/electrolyte interfaces in supercapacitors, optimizing ion transport in solid-state electrolytes for next-generation batteries, and development of new theoretical methods for modeling proton transport over larger length and timescales. To characterize the physics of these systems, we are developing new synergistic molecular dynamics/Monte Carlo techniques to explicitly model electron transfer and ion transport in the condensed phase, and we employ reactive force fields and QM/MM methods for describing chemical reactivity. Please see our research group website for more details!