TSUTSUMI Takuro
Ambitious Special Assistant Professor
Elucidation of chemical reaction mechanisms based on potential energy landscape
Department of Chemistry, Physical Chemistry

Theme | Development of reaction dynamics analysis methods based on low-dimensional reaction route map |
Field | Theoretical chemistry, Computational chemistry, Reaction dynamics, Photochemistry, Information Science |
Keyword | Ab initio molecular dynamics, Reaction path analysis, Excited state calculation, Dimensionality reduction, Reaction Space Projector, Programming |
Introduction of Research
In the field of theoretical chemistry, chemical reaction analysis strategies have developed independently: the reaction path analysis, which discusses reaction processes on the basis of the minimum-energy path connecting reactant and product compounds, and the reaction dynamics analysis, which provides dynamical behaviors of atomic movements along simulation time. However, few attempts have been devoted to unifying these methodologies. I have been working to establish a chemical reaction analysis method based on a potential energy surface underlying the reaction path analysis and the reaction dynamics analysis. So far, I have developed the Reaction Space Projection (ReSPer), which enables us to reduce the dimension of a multi-dimensional reaction path network by using the dimensionality reduction method, to construct a low-dimensional potential energy landscape. Furthermore, I have implemented a scheme for projecting dynamical reaction processes obtained by the ab initio molecular dynamics simulation onto the low-dimensional energy landscape and clarified dynamical aspects of chemical reaction mechanisms (as shown in Figure). In recent years, I have applied the ReSPer method to excited-state chemistry to elucidate reaction mechanisms of ultrafast photochemical reactions.
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.
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 | I am working on general-purpose program developments using Python and GitHub. When I was an undergraduate student, I joined the Summer Challenge organized by the High Energy Accelerator Research Organization (KEK). |
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 |
Affiliated academic society | The Chemical Society of Japan, Japan Society of Theoretical Chemistry, Japan Society for Molecular Science |
Room address | Science Building 7, 7-512 |