Details of the available projects

Theoretical/Computational Molecular Science

Project Title: Theoretical Study on the Photochemistry of Functional Molecules and the Chemical Reactions on Nano-Particle/Metal Surface
Professor: Masahiro EHARA
http://tc.ims.ac.jp/index-e.html

Details of the project:

1) Excited-state dynamics of photofunctional molecules using the SAC-CI method
2) Theoretical study of the chemical reactions on nano-particles and metal surface

References:

J. Chem. Phys., 2012, 136, 114304; Phys. Chem. Chem. Phys.2012, 14, 3103-3111; J. Phys. Chem. A 2012, 116, 924-937; Theo. Chem. Acc., 2011, 130, 161-173.

Required skills:

Experience of computational chemistry is requested.