An automated design of photo-functional molecules based on systematic explorations of conical intersections
Department of Chemistry, Physical Chemistry
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.
|Field||Theoretical Chemistry, Photochemistry, Information science|
|Keyword||Excitated 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.
Yu Harabuchi, Miho Hatanaka, Satoshi Maeda
Chem. Phys. Lett., in press (2019).
Yu Harabuchi, Kenichiro Saita and Satoshi Maeda,
Photochem. Photobiol. Sci., 17, 315-322 (2018).
Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, and Chantal Daniel
J. Chem. Theo. Comp., 12, 2335-2345 (2016).
Yu Harabuchi, Tetsuya Taketsugu, and S Maeda,
Phys. Chem. Chem. Phys., 17, 22561-22565 (2015).
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu,
J. Chem. Phys., 143, 014301 (2015).
|Academic background||2008 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 society||Theoretical Chemistry Association of Japan, Japan Society of Molecular Science, The Chemical Society of Japan|
|Project||JST, PRESTO "Materials Informatics"|
|Room address||Faculty of Science, Buidling 7 7-304|