Researcher Information


Assistant Professor

Molecular understanding of solution dynamics

Department of Chemistry, Physical Chemistry


Development of Chemical Reaction Analysis Theory Using Dimensionality Reduction Method and Extension to Solution Dynamics Analysis

FieldTheoretical chemistry, Computational chemistry, Reaction dynamics, Information Science, Polymer Chemistry
KeywordAb 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.

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.
Multi-state Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene ,
T. Tsutsumi, Y. Ono, T. Taketsugu,
J. Chem. Theory Comput., 2022, 18, 7483.
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, Polymer Science
Academic degreePh. 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 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
2023- 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, 7-215