Chi-Ho Lee, Ph.D.

My research focuses on understanding and predicting complex reaction kinetics in energy and environmental systems through multiscale and hybrid modeling approaches. I integrate DFT, AIMD, kMC, and generative AI based models to reveal how atomic scale interactions, interfacial environments, and dynamically evolving structures govern reaction pathways, selectivity, and performance.

Rather than studying materials in isolation, my work aims to connect fundamental physics with realistic reaction behavior under operating conditions. This framework allows me to address key processes involving hydrogen, oxygen, nitrogen, and carbon dioxide transformations, while also advancing general computational methodologies for chemically complex systems. My long term goal is to develop predictive and interpretable frameworks that uncover hidden mechanisms, track kinetic evolution in real time, and bridge the gap between theoretical interpretation and experimental observation.