Researcher Information

TSUTSUMI Takuro

Ambitious Special Assistant Professor

Elucidation of chemical reaction mechanisms based on potential energy landscape

Department of Chemistry, Physical Chemistry

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Theme

Development of reaction dynamics analysis methods based on low-dimensional reaction route map

FieldTheoretical chemistry, Computational chemistry, Reaction dynamics, Photochemistry, Information Science
KeywordAb 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.

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Reaction Space Projector (ReSPer) analysis: construction of low-dimensional reaction space and projection of dynamical trajectory

Representative Achievements

Analyses of trajectory on-the-fly based on the global reaction route map,
T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda, and T. Taketsugu,
Phys. Chem. Chem. Phys., 2018, 20, 1364-1372.
Visualization of reaction route map and dynamical trajectory in reduced dimension,
T. Tsutsumi, Y. Ono, T. Taketsugu,
Chem. Commun., 2021, 57, 11734-11750.
Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimension Space,
T. Tsutsumi, Y. Ono, T. Taketsugu,
Top. Curr. Chem. (Z), 2022, 380, 19.
Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o-Nitrophenol,
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

Chemical industry
Academic degreePh. 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 background2016 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 societyThe Chemical Society of Japan, Japan Society of Theoretical Chemistry, Japan Society for Molecular Science
Room addressScience Building 7, 7-512
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