Research

• Chemical Kinetics: Transition-state theory, ring polymer molecular dynamics rate theory
• Collision Dynamics: collisional energy transfer cold collisions, hyperthermal collisions, stereodynamics, state-to-state reaction dynamics
• Density functional theory: 
• Drug discovery: free energy methods, small-molecule drug discovery, biologics design, AI-driven drug design/screening
• Heterogeneous Catalysis: Single-atom catalysis, reaction mechanisms and kinetics
• Machine Learning: Potential energy surfaces, electronic structure theory, ro-vibrational spectra, experimental-data-driven protein structure ensemble reconstruction.
• Photo-induced Processes and Nonadiabatic Dynamics: Photodissociation, photodetachment, and electronic excitation and quenching
• Protein dynamics: sequence-structure-dynamics-function relationships of biomolecules, allosteric regulation
• Surface Reaction Dynamics: Gas-surface collision, diffusion and spillover, energy dissipation, dissociative chemisorption and recombinative desorption, surface reactions
• Protein Design and Engineering: AlphaFold, RosettaFold, RFDiffusion, and general diffusion model-based protein design and enzyme engineering