Computational chemistry studies of chemical reactions of complex molecular systems

2014 Fiscal Year Final Research Report

• Project/Area Number: 24245005
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: MOROKUMA Keiji 京都大学, 福井謙一記念研究センター, シニアアーリサーチフェロー (40111083)
• Co-Investigator(Renkei-kenkyūsha): MAEDA Satoshi 北海道大学, 理学研究院, 准教授 (60584836) ; IRLE Stephan 名古屋大学, 大学院理学研究科, 教授 (00432336)
• Project Period (FY): 2012-10-31 – 2015-03-31
• Keywords: 計算化学 / 化学反応 / 反応経路探索 / 炭素ナノ構造 / 生体反応機構 / 理論化学 / ポテンシャル面 / 触媒反応

Outline of Final Research Achievements

In order to make further development of theoretical and computational studies of chemical reactions of complex molecular systems, this year studies of the following topics have been performed. 1.Development and applications of the automatic reaction path search method, the GRRM strategy. 2.Chemical reactions of excited electronic states of complex molecular systems. 3.Mechanism and control of homogenous catalytic reaction systems. 4.Mechanism and control of the growth and reaction of carbon nano structures. 5.Mechanism of chemical reactions of biomolecular systems using the ONIOM method

Free Research Field

理論化学、計算化学