Cis-Trans Isomerization Rate Estimation of Benzylideneanilines by means of Accelerated Molecular Dynamics
-
- Shigemitsu Yasuhiro
- Industrial Technology Center of Nagasaki Graduate School of Engineering, Nagasaki University
-
- Ohga Yasushi
- Faculty of Engineering, Oita University
Bibliographic Information
- Other Title
-
- アゾベンゼンのZ/E異性化反応速度に対する動的溶媒効果：クラマース理論の検証
Abstract
Solvent viscosity dependence of reaction rate is formulated by Kramers and Grote-Hynes. We succesfully reproduced Kramers turnover of reaction rate of azobenzene Z/E-isomerization using metadynamics methods.
Journal
-
- Proceedings of the Symposium on Chemoinformatics
-
Proceedings of the Symposium on Chemoinformatics 2014 (0), O07-O07, 2014
Division of Chemical Information and Computer Sciences The Chemical Society of Japan
- Tweet
Keywords
Details 詳細情報について
-
- CRID
- 1390001205736976512
-
- NII Article ID
- 130005146270
-
- Text Lang
- ja
-
- Data Source
-
- JaLC
- CiNii Articles
-
- Abstract License Flag
- Disallowed