Research Outline

In theoretical chemistry, reaction analysis approaches are mainly classified into two concepts: the reaction path analysis based on the minimum energy path connecting a reactant and a product compound and the reaction dynamics analysis considering atomic momenta. Although both approaches have been developed independently, they are closely related via the potential energy surface. My research interest is to establish a reaction analysis theory based on a potential energy surface, which incorporates the advantages of reaction path and reaction dynamics analyses. Based on the dimensionality reduction method, I recently developed the Reaction Space Projector (ReSPer) method, which uniquely defines a reduced-dimensionally reaction space from a reaction path network in a high-dimensional coordinate space, and implemented a methodology for projecting dynamical trajectories obtained from ab initio molecular dynamics simulations into the pre-constructed low-dimensional potential energy landscape. Recently, I have applied the ReSPer method to excited-state reactions to uncover complicated relaxation processes in photochemistry.