Catalysis Theory Research Division

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Development of Theoretical and Computational Methods for Complex Molecular Systems and Application to Catalytic Reactions

Professor Jun-ya HASEGAWA@Assistant Professor Min GAO@

To overcome multiple complexities in catalytic mechanisms, we are developing QM/MM method, AIMD method, and analytical methods based on quantum and statistical mechanics. These methods are applied to the catalytic reactions  of organic catalysts, transition-metal reagents, and heterogeneous catalysts.