TAKETSUGU Tetsuya
Professor
Elucidating chemical reaction elementary process by theory and computation
Department of Chemistry, Physical Chemistry
| Theme | Development of reaction dynamics methodology based on ab initio computations and applications to photo-reaction and catalytic-reaction |
| Field | Theoretical chemistry, Computational chemistry, Quantum chemistry for chemical reaction, Reaction dynamics, Computational molecular spectroscopy |
| Keyword | Photo-excitonics, Ab initio molecular dynamics, Reaction path bifurcation, Spin-orbit coupling, Nonadiabatic coupling, Anharmonic vibrational theory, Theory-guiding design of catalyst |
Introduction of Research
Owing 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. We aim 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 an intrinsic reaction coordinate, 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.
Representative Achievements
Related industries
| Academic degree | Ph. D. |
| Self Introduction | I am from Takarazuka. I have worked on elucidating mechanism of the photoreaction and catalytic reaction by theoretical and computational chemistry. My hobby is reading and listening to music, and I am trying to walk ahead quickly in order to keep my health. |
| Academic background | 1989 B. S., Faculty of Engineering, The University of Tokyo 1991 M. S., Graduate School of Engineering, The University of Tokyo 1994 Ph.D., Graduate School of Engineering, The University of Tokyo 1995 Assistant Professor, Graduate School of Engineering, The University of Tokyo 1999 Associate Professor, Faculty of Science, Ochanomizu University 2005- Professor, Faculty of Science, Hokkaido University |
| Affiliated academic society | The Chemical Society of Japan, American Chemical Society, Japan Society for Molecular Science, Japan Society of Theoretical Chemistry |
| Project | Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) Photo-Excitonix Project |
| Room address | Science Building 7 7-501 |
