Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin
- 作者Satoshi Miyagi; Satoshi Sawamura; Eri Yoshikawa; Kenichi Dedachi; Satoshi Itoh; Mitsuko Ishihara-Sugano; Noriyuki Kurita
- 卷第112卷
- 期第1期
- 印刷ISSN0020-7608
- 电子ISSN1097-461X
- 文件大小497.95KB
- 发表时间2012
- DOI10.1002/qua.23212
- 页码289-299
Solvent structure of ionic liquid with carbon dioxideKikui, Kenichi; Hayaki, Seigo; Kido, Kentaro; Yokogawa, Daisuke; Kasahara, Kento; Matsumura, Yoshihiro; Sato, Hirofumi; Sakaki, Shigeyoshi · Journal of Molecular Liquids · 2015
A Theoretical Analysis of a Diels−Alder Reaction in Ionic LiquidsHayaki, Seigo; Kido, Kentaro; Yokogawa, Daisuke; Sato, Hirofumi; Sakaki, Shigeyoshi · The Journal of Physical Chemistry B · 2009
First Principle Theory for p <i>K</i> <sub/>a</sub> Prediction at Molecular Level: pH Effects Based on Explicit Solvent ModelKido, Kentaro; Sato, Hirofumi; Sakaki, Shigeyoshi · The Journal of Physical Chemistry B · 2009
Ab initio study on SN2 reaction of methyl p-nitrobenzenesulfonate and chloride anion in [mmim][PF6]Hayaki, Seigo; Kido, Kentaro; Sato, Hirofumi; Sakaki, Shigeyoshi · Physical Chemistry Chemical Physics · 2010
A molecular level study of selective cation capture by a host–guest mechanism for 25,26,27,28-tetramethoxycalix[4]arene in MClO <sub/>4</sub> solution (M = Na, K)Kido, Kentaro; Kasahara, Kento; Sato, Hirofumi; Sakaki, Shigeyoshi · Molecular Simulation · 2015