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We are a Theoretical and Computational Chemistry group interested in designing new generation of sustainable energy resources. This puts our research efforts in the junction of Computer Science, Quantum Chemistry, and Materials Science. On one hand, we develop novel mixed quantum-classical dynamics methods for an accurate description of quantum phenomena at the heart of (photo)electrochemical energy conversion reactions. We are actively developing computational schemes/software to allow applications of these theories and methodologies for efficient dynamics simulations of charge transfer reactions in high-energy condensed-phase materials. On the other hand, we are interested in the smart design of permanently porous and electrically conductive materials as electrodes for high-energy/high-power electronics. We are in the business of creating comprehensive and expandable materials databases and high-throughput screening discovery of electrode materials with desired structural and electrical properties. Please check our research projects and software page for more details.


We sincerely appreciate our funding supports from: