Cis-Trans Isomerization Rate Estimation of Benzylideneanilines by means of Accelerated Molecular Dynamics
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- Shigemitsu Yasuhiro
- Industrial Technology Center of Nagasaki Graduate School of Engineering, Nagasaki University
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- Ohga Yasushi
- Faculty of Engineering, Oita University
Bibliographic Information
- Other Title
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- 加速分子動力学法によるベンジリデンアニリンの異性化反応速度解析
Abstract
Straightfoward molecular dynamics predictions were attempted on the Cis-Trans isomerization rate of benzylideneanilines in solution, where solute-solvent interactions plays crucial role in regulating the chemical equilibrium under extremely high pressure.
Journal
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- Proceedings of the Symposium on Chemoinformatics
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Proceedings of the Symposium on Chemoinformatics 2013 (0), P5-P5, 2013
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282680714306432
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- NII Article ID
- 130004730435
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- Text Lang
- ja
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- Data Source
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- JaLC
- CiNii Articles
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- Abstract License Flag
- Disallowed