Date & Time |
30 January 2013 (Wed), 16:00 - 17:00
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|---|---|
Place |
Auditorium, 1F, WPI-MANA bldg. Namiki site
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Speaker |
Prof. Tetsuya Taketsugu / 武次徹也教授
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Affiliation |
Dept. of Chemistry, Faculty of Science, Hokkaido University/北海道大学 大学院理学研究院化学部門
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Title |
Recent advances in computational chemistry:from excited state dynamics to gold nanocatalysts
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Abstract |
In this talk, I introduce our recent researches in the field of computational chemistry: (1) surface-hopping ab initio molecular dynamics (SH-AIMD) study and (2) theoretical study of gold nanocatalysts. In the first topic, I briefly explain theoretical methodology of the SH-AIMD method, and then discuss recent application to the photoisomerization of cis- and trans-azobenzene. The present SH-AIMD simulations at the SA-CASSCF level, as well as examination of the excited-state potential energy surfaces at the CASPT2 level, are shown to clarify the reaction pathways and dynamics of photo-excited azobenzene. In the second topic, I discuss electronic and geometric features of small gold clusters, and show some application of global reaction route mapping (GRRM) to gold clusters. The role of support effect in the catalytic activity of gold clusters is also discussed.
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Contact |
Dr. Yoshitaka Tateyama(館山佳尚) 
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Recent advances in computational chemistry:from excited state dynamics to gold nanocatalysts
