Research Accelerating Single Atom Catalyst Design Though Multiples scale modeling and Machine Learning Approaches Using Grand-Canonical DFT, Kinetic Monte Carlo, and ML to study mechanism and design Single Atom Catalysts Roles of Water Structure at Electrode/Electrolyte Interface on Catalysis Using AIMD and ML potential to study the water structure at electrode/electrolyte interfaces at different electrode potentials. Investigate the Friction Reduction Mechanism of Diamond Surfaces under Different Working Conditions Using DFT, AIMD and ML potential to study mechanism leading to the low friction of diamond surfaces. Design Novel High Entropy Alloys for Extreme-Condition Applications. Using DFT, AIMD and ML potential to design superalloys and new high entropy alloys, with strength and corrosion resistance at high temperatures.
