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Research: Welcome

Chemical Kinetics and Dynamics of Complex Systems


Theory development

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

Atmospheric & environmental physical chemistry

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

Computational catalysis & materials chemistry

Model the complexities of transition-metal catalysts, understand delicate external field-matter interactions, design new materials for solar and electric energy storage and conversion, and explore the future of machine-intelligence-driven catalysts and materials design! 

Ab initio
kinetics & catalysis of biomolecules

Build structural models, investigate atomistic motions of biomolecules and their interactions with small molecules, and unmask the myths of the electronic structures of transition-metal catalytic centers!

What is the mechanism behind a reaction? How rapidly does the chemical transformation take place? How can we leverage our in-depth understanding of atomistic-level reactive collisions to manipulate and create novel chemical processes? Chemical kinetics and dynamics occupy a crucial position within the realm of chemical sciences.

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, and to biological systems. We are interested in understanding the electronic structures and geometries of reactive intermediates, the reaction mechanisms, and the detailed kinetics of clean-energy-driven catalysis, including electrocatalysis and photocatalysis. We are curious about how reliable our theoretical tools can be for predicting the intricate catalytic kinetic information, for instance, activation energy, binding kinetics, kinetic isotope effect, and selectivity. More importantly, if our current theoretical tools are not adequate, we strive to improve them or create new methods. With the basic knowledge acquired, we aim to design new materials for sustainable energy storage and conversion.


We also embrace the power of data science and machine learning in some aspects of our research (e.g., materials design, quantum chemistry) but with a focus centered on the underlying physics. 


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.

Interdisciplinary and innovative, our team brings together 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, the Schiller Institute for Integrated Science and Society, ACS Petroleum Research Fund (PRF), and the National Science Foundation (NSF).  

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