Catalysis Theory Research Division
Development of Theoretical and Computational Methods for Complex Molecular Systems and Application to Catalytic Reactions
Jun-ya HASEGAWA@ Akira NAKAYAMA@ Min GAO@ Masatoshi OSAWA
To overcome multiple complexities in catalytic mechanisms, we are developing QM/MM method, AIMD method, and analytical methods based on quantum and statistical mechanics. These methods are applied to the catalytic reactions of organic catalysts, transition-metal reagents, and heterogeneous catalysts.