Researcher Information



Elucidating chemical reaction elementary process by theory and computation

Department of Chemistry, Physical Chemistry


Development of reaction dynamics methodology based on ab initio computations and applications to photo-reaction and catalytic-reaction

FieldTheoretical chemistry, Computational chemistry, Quantum chemistry for chemical reaction, Reaction dynamics, Computational molecular spectroscopy
KeywordPhoto-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.

Dynamic Reaction Route going beyond the Intrinsic ReactionCoordinate (IRC)-network.
A scheme of cis-trans photo-isomerization and photo-cyclization of cis-stilbene
Theoretical suggestion and experimental proof: non-platinum catalyst for oxygen reduction reaction, BN/Au(111)

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 (2018).
Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search, S. Maeda, Y. Harabuchi, Y. Ono, T. Taketsugu, and K. Morokuma, Int. J. Quantum Chem. (Special Issue: Theoretical Chemistry in Japan), 2015, 115, 258-269.(Cover Art)
Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – Theoretical suggestion and experimental proof, K. Uosaki, G. Elumalai, H. Noguchi, T. Masuda, A. Lyalin, A. Nakayama, and T. Taketsugu, J. Am. Chem. Soc. (Communication), 2014, 136, 6542-6545.
Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state, Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu, J. Chem. Phys., 2009, 131, 194306.
Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization, S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and T. Tahara, Science, 2008, 322, 1073-1077.

Related industries

Chemical industry, Information and communication industry, Pharmaceutical manufacturing industry
Academic degreePh. 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 background1989 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 societyThe Chemical Society of Japan, American Chemical Society, Japan Society for Molecular Science, Japan Society of Theoretical Chemistry
ProjectInstitute for Chemical Reaction Design and Discovery (WPI-ICReDD)
Elements Strategy Initiative for Catalysts and Batteries (ESICB)
Photo-Excitonix Project
Room addressScience Building 7 7-501