发明申请
US20110191390A1 CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, CHEMICAL REACTION TRANSITION STATE SEARCH METHOD, AND CHEMICAL REACTION TRANSITION STATE SEARCH PROGRAM
审中-公开
化学反应过渡状态搜索系统，化学反应过渡状态搜索方法和化学反应过渡状态搜索程序
- 专利标题： CHEMICAL REACTION TRANSITION STATE SEARCH SYSTEM, CHEMICAL REACTION TRANSITION STATE SEARCH METHOD, AND CHEMICAL REACTION TRANSITION STATE SEARCH PROGRAM
- 专利标题（中）： 化学反应过渡状态搜索系统，化学反应过渡状态搜索方法和化学反应过渡状态搜索程序
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申请号： US13087103申请日： 2011-04-14
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公开(公告)号： US20110191390A1公开(公告)日： 2011-08-04
- 发明人: Kenji Hori , Toru Yamaguchi
- 申请人： Kenji Hori , Toru Yamaguchi
- 申请人地址： JP Yamaguchi-shi
- 专利权人： Yamaguchi University
- 当前专利权人： Yamaguchi University
- 当前专利权人地址： JP Yamaguchi-shi
- 优先权： JP2008-266903 20081015
- 主分类号： G06F17/30
- IPC分类号： G06F17/30
摘要：
A chemical reaction transition state search system includes an input device, an arithmetic processing unit, and a storage device in order to find a chemical structure being in a targeted transition state in a chemical reaction. The arithmetic processing unit includes an IG forming unit, a CG-search calculating unit, a TS optimization calculating unit, a reactive-site fixing unit, a substituent processing unit, and a structural optimization calculating unit.
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