Research Cluster for Computer Simulation of Interfaces

Development of the Methodology of Quantum Simulations and its Application to Chemical Processes at Interfaces

Akira NAKAYAMA

Satoru TAKAKUSAGI (ICAT, Hokkaido University), Ken-ichi SHIMIZU (ICAT, Hokkaido University), Tetsuya TAKETSUGU (Hokkaido Univ.), Hisao NAKAMURA (AIST), Nisanth N. NAIR (Indian Institute of Technology Kanpur)

Our research focuses on the understanding and theoretical modeling of the catalytic reactions with the help of computer simulations such as the first-principles molecular dynamics simulations and QM/MM methods.  In particular, we are interested in chemical processes occurring in the heterogeneous catalysis and aim to elucidate the underlying mechanisms of catalytic reactions by examining the electronic structure around the active site, a role of surface defects and interface, and environmental effects, and so on.  The theoretical modeling of the electron transport process at the interfaces is also a topic of our research.