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Chemical Kinetics and Dynamics of Complex Systems

        We develop theories and computer algorithms to reveal the underlying physical principles that govern the complex kinetics and dynamical behaviors of a variety of intriguing chemical systems, ranging from gas-phase collisions to interfacial and condensed-phase reactions. We are interested in understanding the electronic structure of reactive intermediates, the reaction mechanisms, and detailed kinetics of clean-energy driven catalysis, including electrocatalysis and photocatalysis. We are curious about how reliable that our theoretical tools can be for predicting the intricate catalytic kinetic information, for instance, activation energy, kinetic isotope effect, and selectivity. More importantly, if our current theoretical tools are not adequate, we strive to improve them or create new methods. Another topic in our group is to investigate the interaction between chemistry and our environment. We aim to establish reliable and comprehensive atmospheric chemical kinetics models for studying the fate and distributions of important trace gases and reactive intermediates in the troposphere.

        Our works are interdisciplinary. We apply quantum mechanics, statistical thermodynamics, solid-state physics, and other branches of physics and applied mathematics to tackle the challenges that arise from the intrinsic complexities of chemistry. If you are an incoming graduate student interested in joining us, here is a suggested list for your first-year curriculum. 

         Acknowledgment: We are grateful for the generous financial support provided by Boston College, and the Schiller Institute for Integrated Science and Society.  

Theory development

Apply, explore, and develop novel electronic-structure methods and kinetics/dynamics theories!

Atmospheric and environmental physical chemistry

Build comprehensive first-principle reaction networks, and couple reliable chemical thermodynamics and kinetics with transport simulations and meteorology!

Computational catalysis and materials chemistry

Model the complexities of transition-metal catalysts, understand the delicate external field–matter interactions, and explore the future of machine-intelligence driven catalysts and materials design!