Details of the available projects

Theoretical/Computational Molecular Science

Project Title: Theoretical study on photofucntional systems or heterogeneous catalysts
Professor: Masahiro EHARA
https://tc.ims.ac.jp/index-e.html
 

Details of the project:

1) Photofunctions of metal nanoclusters
2) Reaction mechanism of heterogeneous catalysts
 

References:

J. Am. Chem. Soc. 145, 23533 (2023)
J. Chem. Phys. 158, 134701 (2023).
 

Required skills:

Experience of quantum chemical calculations