Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution.
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- 林 重彦
- 京都大学
書誌事項
- タイトル
- Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution.
- 著者
- Masahiro Higashi, Shigehiko Hayashi, and Shigeki Kato
収録刊行物
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- Journal of Chemical Physics 126
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Journal of Chemical Physics 126 144503-, 2007