Department
Theoretical and Computational Molecular Science, Computational Molecular Science
Research Center for Computational Science (Concurrent Position)
Biography
2016 B.S. University of Hyogo
2021 Ph.D. The Graduate University for Advanced Studies
2019 Japan Society for the Promotion of Science (JSPS) Research Fellow (DC2)
2021 JSPS Postdoctoral Research Fellow (PD), Institute for Catalysis, Hokkaido University
2023 Assistant Professor, Institute for Molecular Science
2023 Assistant Professor, The Graduate University for Advanced Studies
Awards
2022 The Best Presentation Award at the 16th Annual Meeting of Japan Society for Molecular Science
2021 The 7th Hokkaido University Cross-Departmental Symposium Best Poster Prize
2019 Best Poster Award at Annual Meeting of Japan Society for Molecular Science
2019 Best Poster Award (PCCP Award) at Annual Meeting of Japan Society of Theoretical Chemistry
Main research themes
Theoretical investigation and exploration of chemical space, the set of possible molecules and materials
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Quantum chemistry, Electronic structure theory, Chemical space, Inverse molecular design, Chemical reaction, Photophysical properties, Machine learning |
Selected Publications
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Takafumi Shiraogawa, Jun-ya Hasegawa, “Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability,” J. Phys. Chem. Lett. 13, 8620–8627 (2022).
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Takafumi Shiraogawa, Jun-ya Hasegawa, “Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach,” J. Phys. Chem. A 127, 4345–4353 (2023).
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Takafumi Shiraogawa, Masahiro Ehara, “Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach,” J. Phys. Chem. C 124, 13329–13337 (2020).
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Hirotaka Yonezawa, Shohei Tashiro, Takafumi Shiraogawa, Masahiro Ehara, Rintaro Shimada, Takeaki Ozawa, Mitsuhiko Shionoya, “Preferential Photoreaction in a Porous Crystal, Metal–Macrocycle Framework: PdII-Mediated Olefin Migration over [2+2] Cycloaddition,” J. Am. Chem. Soc. 140, 16610−16614 (2018).
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Takafumi Shiraogawa, Masahiro Ehara, Sandro Jurinovich, Lorenzo Cupellini, Benedetta Mennucci, “Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems,” J. Comput. Chem. 39, 931–935 (2018).
