Grant-in-Aid for Scientific Research on Priority Areas.
|Research Institution||OKAZAKI National Research Institutes|
諸熊 奎治 岡崎国立共同研究機構, 分子科学研究所, 教授 (40111083)
IWATA Suehiro OKAZAKI National Research Institutes Institute for molecular science, Professor, 分子科学研究所, 教授 (20087505)
HOSOYA Haruo Ochanomizu University, Faculty of Science, Professor, 理学部, 教授 (10017204)
NAKAMURA Hiroki OKAZAKI National Research Institutes Institute for molecular science, Professor, 教授 (10010935)
KATO Shigeki Kyoto University, Faculty of Science, Professor, 理学部, 教授 (20113425)
NAKATSUJI Hiroshi Kyoto University, Faculty of Engineering, Professor, 工学部, 教授 (90026211)
HIRAO Kimihiko University of Tokyo, Faculty of Engineering, Professor, 工学部, 教授 (70093169)
|Project Fiscal Year
1992 – 1996
Completed(Fiscal Year 1996)
|Budget Amount *help
¥26,200,000 (Direct Cost : ¥26,200,000)
Fiscal Year 1996 : ¥3,000,000 (Direct Cost : ¥3,000,000)
Fiscal Year 1995 : ¥4,400,000 (Direct Cost : ¥4,400,000)
Fiscal Year 1994 : ¥5,500,000 (Direct Cost : ¥5,500,000)
Fiscal Year 1993 : ¥7,500,000 (Direct Cost : ¥7,500,000)
Fiscal Year 1992 : ¥5,800,000 (Direct Cost : ¥5,800,000)
|Keywords||Theory of Chemical Reaction / Computational Chemistry / Theoretical Chemistry / 化学反応理論 / 計算化学 / 理論化学|
The purposes of the research project, "Theory of Chemical Reactions : Theoretical and Computational Approach", are (1) Exploration of the reaction dynamics of the excited molecules, (2) Quanitative prediction of the reaction paths, reaction intermediates and transition states, and inquiry of the inevitability of chemical reactions, (3) Theoretical analysis of the homogeneous and inhomogeneous catalysis reaction mechanism, and (4) Quantitative exploration of chemical reactions in solution. To achieve the targets, we organized four research projects ; A01 : Many-electron theory of molecules, A02 : Electronic theory of chemical reactions, A03 : Theory of chemical reaction dynamics, and A04 : Theories of chemical reactions in molecular assemblies.
In last four years, our members published more than 900 papers in the international journals, and gave more than 130 invited talks in the international scientific meetings. During the research project, we are proud of the great advance we have mad
e in the theory of chemical reactions, both in the purely theoretical and conceptional study and in the applied and computational study. In addition, in these years, the number of the research groups of the theoretical chemistry in Japan has substantially increased, and the research activity in this field has been very high. As a result of the present research project, we successfully established a network of the research groups related to the chemical reactions, not only among theoretical groups but also with the experimental group. This project has demonstrated the importance of theoretical approaches in studying the chemical reactions and the need of more emphasis on establishing the theoretical groups in Departments related with chemical study in the Universities and research Institutes.