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Due to the progress of molecular theory, computer technology, and quantum chemical computation program packages, computational chemistry is now expected as a role of “predictive chemical theory” beyond the reproduction and interpretation of experimental data. Our lab aims to establish a theoretical computation scheme that can investigate the mechanism and dynamics of chemical reaction based on the electronic structure calculation, involving an extension of the reaction path concept beyond IRC, ab initio molecular dynamics (AIMD) method, advanced electronic structure theory, informatics, and theory for near-field spectroscopy. Furthermore, in collaboration with experimental research, we are also working on application projects such as elucidating the mechanism and dynamics of excited chemical reactions, and proposing new catalysts based on Elements Strategy Initiative for Catalyst and Batteries.