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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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥19,630,000 (Direct Cost: ¥15,100,000、Indirect Cost: ¥4,530,000)
Fiscal Year 2011: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2010: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2009: ¥9,620,000 (Direct Cost: ¥7,400,000、Indirect Cost: ¥2,220,000)
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| Keywords | 化学反応 / 反応経路 / 反応制御 / 反応経路探索 / 立体反応過程 / ケイ素化合物 / データ処理 / 反応機構 / 不斉触媒 / 表面反応過程 / 触媒作用 / クラスター / 自動探索 / 自動解析 / 遷移構造 |
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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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Report
(4 results)
Research Products
(73 results)
