2011 Fiscal Year Final Research Report
Development of a High-Speed Automated Exploration Method for Reaction Routes and Application to Selective Reaction Control
| Project/Area Number |
21350007
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Toyota Physical & Chemical Research Institute |
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Principal Investigator |
OHNO Koichi 公益財団法人豊田理化学研究所, その他部局等, フェロー (60012499)
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| Co-Investigator(Kenkyū-buntansha) |
IWAMOTO Takeaki 東北大学, 大学院・理学研究科, 教授 (70302081)
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| Project Period (FY) |
2009 – 2011
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| Keywords | 化学反応 / 反応経路 / 反応制御 |
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| Research Abstract |
The GRRM method based on potential energies obtained by quantum chemical calculations has been considerably improved to search important structures and reaction routes quickly with preferential searching of the lower-energy parts and parallel procedures in the GRRM calculations. A graphical display system has also been developed for easier usage of the GRRM method. These methods were then applied to real reaction channels and some aspects of selective reaction control.
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