AI4Catalysis Group

Welcome to the AI4Catalysis Group. I am an incoming Assistant Professor in the Department of Chemistry at the National University of Singapore under NUS Presentidential Young Professorship.

Our research interests focus on

(1) Catalyst design for electrochemical reactions (reaction mechanism, transition states, and reaction thermodynamics and kinetics) using ab initio DFT calculations, cluster expansion, and microkinetic modeling.

(2) Dynamic simulations of chemical processes under reaction conditions (applied potential, field/solvation effect) using (ab initio) molecular dynamics simulations and grand canonical DFT.

(3) Methods development for accelerated catalyst discovery (active learning and Bayesian optimization) using AI/ML, open databases, and data science.

Please see the Research Section for more information about our research interests. Please also see my faculty information at the website of NUS Chemistry. If you have any questions or inquiries, please feel free to contact me via email.