TSUTSUMI Takuro
Assistant Professor
Molecular understanding of solution dynamics
Department of Chemistry, Physical Chemistry
| Theme | Development of Chemical Reaction Analysis Theory Using Dimensionality Reduction Method and Extension to Solution Dynamics Analysis |
| Field | Theoretical chemistry, Computational chemistry, Reaction dynamics, Information Science, Polymer Chemistry |
| Keyword | Ab initio molecular dynamics, Molecular dynamics simulation, Reaction path analysis, Dimensionality reduction, Informatics, Photochemistry |
Introduction of Research
In theoretical chemistry, reaction analysis concepts have developed independently: reaction path based on a minimum-energy path describing an elementary reaction process and reaction dynamics providing atomic-level understandings of a chemical reaction. So far, I have developed Reaction Space Projection (ReSPer), integrating their advantages. ReSPer enables us to extract principal coordinates, representing structural similarity, and construct a low-dimensional reaction space spanned by principal coordinates. ReSPer can also project reactive trajectories onto the low-dimensional space and then clarify dynamical aspects of chemical reaction mechanisms (as shown in Figure). In recent years, by extending ReSPer to polymer dynamics, I have tackled elucidating molecular understandings of polymer properties.
Representative Achievements
T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu,
Phys. Chem. Chem. Phys., 2018, 20, 1364-1372.
T. Tsutsumi, Y. Ono, T. Taketsugu,
Chem. Commun., 2021, 57, 11734-11750.
T. Tsutsumi, Y. Ono, T. Taketsugu,
Top. Curr. Chem. (Z), 2022, 380, 19.
T. Tsutsumi, Y. Ono, T. Taketsugu,
J. Chem. Theory Comput., 2022, 18, 7483.
Y. Nitta, O. Schalk, H. Igarashi, S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, T. Sekikawa,
J. Phys. Chem. Lett., 2021, 12, 674-679.
Related industries
| Academic degree | Ph. D. |
| Self Introduction | As a child, I longed to be a scientist working on experiments that would make flasks explode. Now I work as a computational chemist. Computers don't explode, but I spend exciting days with my students. |
| Academic background | 2016 B. S., School of Science, Hokkaido University 2016 Ambitious Leader's Program, Hokkaido University 2018 M. S., Graduate School of Chemical Sciences and Engineering, Hokkaido University 2018 Research Fellowship for Young Scientists, Japan Society for the Promotion of Science (DC1) 2021 Ph. D., Graduate School of Chemical Sciences and Engineering, Hokkaido University 2021 Postdoctoral Research Fellow, Hokkaido University 2022 Specially Appointed Assistant Professor (Ambitious Special Assistant Professor), Hokkaido University 2023- Assistant Professor, Hokkaido University |
| Affiliated academic society | The Chemical Society of Japan, Japan Society of Theoretical Chemistry, Japan Society for Molecular Science |
| Room address | Science Building 7, 7-215 |
