ab initio MO-MD法の開発と水溶液内反応への応用
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- 相田 美砂子
- Department of Chemistry, Faculty of Science, Hiroshima University
書誌事項
- タイトル別名
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- Ab initio MO-MD Simulations
説明
The classical molecular dynamics (MD) simulation method, which makes use of empirical potential functions, is widely used in many fields of chemistry, ranging from inorganic materials to biological systems. It is laborious and impractical, however, to construct empirical potential functions to describe bond breaking and bond formation for systems with many atoms. Instead of requiring such empirical potential functions to investigate chemical reactions, the method of direct dynamics can be applied, in which the energy and forces of the system are computed directly from a quantum mechanical treatment. Ab initio MO-MD method, which is the molecular dynamics method based on ab initio MO calculations, has been extended to be able to take account of many solvent molecules based on the hybrid QM/MM-vib approach. We apply this method to organic reactions in solution to get an insight into the reaction mechanisms.
収録刊行物
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- ＪＣＰＥ Ｊｏｕｒｎａｌ
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ＪＣＰＥ Ｊｏｕｒｎａｌ 12 (2), 85-92, 2000
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390001204482043008
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- NII論文ID
- 130003624517
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- ISSN
- 18838367
- 13449826
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- データソース種別
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- JaLC
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可
