| Project/Area Number |
10185101
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas (A)
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | The University of Tokyo |
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Principal Investigator |
HIRAO Kimihiko Graduate School of Engineering, Professor, 大学院・工学系研究科, 教授 (70093169)
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| Co-Investigator(Kenkyū-buntansha) |
NAKAMURA Hiroki Okazaki National Research Institution, Institute for Moleculer Scieoce, Professor, 分子科学研究所, 教授 (10010935)
TAKATSUKA Kazuo Graduate School of Engineering, Professor, 大学院・総合文化研究科, 教授 (70154797)
IWATA Suehiro Faculty of University Evaluation and Research, NIAD, Education and Researoh Evaluation Division, Professor, 評価研究部, 教授 (20087505)
NAGASE Shigeru Okazaki National Research Institutionn, Institute for Molecuhr Science, Professor, 分子科学研究所, 教授 (30134901)
YAMASHITA Koichi Graduate School of Engineering, Professor, 大学院・工学系研究科, 教授 (40175659)
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| Project Period (FY) |
1998 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥142,100,000 (Direct Cost: ¥142,100,000)
Fiscal Year 2001: ¥7,900,000 (Direct Cost: ¥7,900,000)
Fiscal Year 2000: ¥23,400,000 (Direct Cost: ¥23,400,000)
Fiscal Year 1999: ¥106,100,000 (Direct Cost: ¥106,100,000)
Fiscal Year 1998: ¥4,700,000 (Direct Cost: ¥4,700,000)
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| Keywords | Molecular Physical Chemistry / Theoretical Chemistry / Electronic structure theory / Reaction dynamics / Molecular design / Reaction control |
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| Research Abstract |
The purpose of the present project is to develop a new research area called molecular physical chemistry by theoretical chemistry in collaboration with experimental chemistry. We are aiming at the molecular design and the control of chemical reactions leaded by theoretical chemistry. We continued, our research in the following four directions : (I) development' of new ab initio electronic structure theory and simulations, (ii) application and development of reaction dynamics, (iii) designing of new molecular systems with functionarls, and (iv) control of chemical reactions using computational chemistry. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries of new theory and new chemistry and we would like to share this, enthusiasm with others. We also organized two international symposiums during the research period.
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