About the Research
Research Theme
Systematic exploration of non-radiative decay paths in photoreactions: toward the theoretical design of photo-functional molecules
Keyword
Excitated state calculation, Automated reaction path search, Molecular dynamics, Photoreaction
Research Outline
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 methods to design photo-functional molecules with a combination use of the systematic explorations and informatics methods.
Representative Research Achievements
- Exploring approximate geometries of minimum energy conical intersections by TDDFT calculations
Yu Harabuchi, Miho Hatanaka, Satoshi Maeda, Chem. Phys. Lett., in press 2019
DOI: 10.1016/j.cpletx.2019.100007 - Exploring radiative and nonradiative decay paths in indole, isoindole, quinoline, and isoquinoline
Yu Harabuchi, Kenichiro Saita and Satoshi Maeda, Photochem. Photobiol. Sci., 2018, 17, 315-322
DOI: 10.1039/C7PP00385D - 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., 2016, 12, 2335-2345
DOI: 10.1021/acs.jctc.6b00080 - 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., 2015, 17, 22561-22565
DOI: 10.1039/C5CP02103K - 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., 2015, 143, 014301
DOI: 10.1063/1.4923163
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