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Computational Chemistry Laboratory

Computational Chemistry Laboratory

Our group focuses on developing advanced computational methods to model complex reactions systems. Because a complicated reaction network could potentially involve hundreds of kinetically significant species, it is extremely difficult to derive a detailed mechanism that incorporates all the important reaction channels using experiments. Computer-generation of kinetic models should allow us to overcome this problem since it can keep track of all the important species, and thus can help us to move beyond the limitation of experimental techniques. By combining quantum mechanical calculations and machine learning algorithms, we are dedicated to making it practical to predict the reaction activity and selectivity of complex systems, based on fundamental understanding of the detailed chemistry.