Outline

Our group focuses on elucidating the mechanisms of catalytic reactions through quantum chemical calculations. Catalysts play a crucial role in enabling seemingly impossible reactions by accelerating reaction rates or altering reaction pathways. Theoretical chemistry allows us to investigate catalysis at the atomic level by systematically exploring reaction pathways and evaluating the associated energy barriers.

In addition, we integrate quantum chemistry, informatics, and experimental data to accelerate the rational design of new reactions and catalytic systems.