Researcher Information

Yu Harabuchi

Assistant Professor

An automated design of photo-functional molecules based on systematic explorations of conical intersections

Department of Chemistry, Physical Chemistry

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Theme

A design of new molecules is not easy, because it requires a knowledge of photochemistry and a number of synthetic experiments. Recently, it is possible to calculate energy barriers along non-radiative decay paths automatically. We develop an automated design method of photo-functional molecules based on systematic explorations and informatics methods.

FieldTheoretical Chemistry, Photochemistry, Information science
KeywordExcitated state calculation, Automated reaction path search, Molecular dynamics, Photoreaction, Computer program

Introduction of Research

In a photo reaction, a photo-excited molecule decays to the ground state by four processes, internal conversion via conical intersections (CI), intersystem crossing via seam of crossing (SX), fluorescence, and phosphorescence. Thus, photoreaction mechanisms can be discussed by computing the four decay processes. However, the estimation of CI and SX molecular geometries is not easy. We developed methods to search for CI and SX geometries automatically and systematically. Also, we develop an automated design method of photo-functional molecules with a combination use of the systematic explorations and informatics methods.

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A systematic exploration of non-radiative decay paths.
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An automated design of photo-functional molecules based on systematic explorations of conical intersections

Representative Achievements

Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations
Yu Harabuchi, Miho Hatanaka, Satoshi Maeda
Chem. Phys. Lett., in press (2019).
Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline
Yu Harabuchi, Kenichiro Saita and Satoshi Maeda,
Photochem. Photobiol. Sci., 17, 315-322 (2018).
Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics
Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, and Chantal Daniel
J. Chem. Theo. Comp., 12, 2335-2345 (2016).
Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields
Yu Harabuchi, Tetsuya Taketsugu, and S Maeda,
Phys. Chem. Chem. Phys., 17, 22561-22565 (2015).
Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu,
J. Chem. Phys., 143, 014301 (2015).
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Related industries

Chemistry
Academic degreePh.D.
Academic background2008 B.S. Hokkaido University
2010 M.S. Hokkaido University
2013 Ph.D. Hokkaido University
2013 Postdoctral fellow, Hokkaido University
2013 Postdoctral fellow, Iowa State University, U.S.A.
2014 Postdoctral fellow, Hokkaido University
2014 JST-CREST Postdoctral fellow, Hokkaido University
2016 Research Fellow, JST-PRESTO
2017 Assistant Prof., Hokkaido University
Affiliated academic societyTheoretical Chemistry Association of Japan, Japan Society of Molecular Science, The Chemical Society of Japan
ProjectJST, PRESTO "Materials Informatics"
Room addressFaculty of Science, Buidling 7 7-304