Art

J-GLOBAL ID：201302293415092395   Reference number：13A1438888

A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution

稀な事象の駆動機構を用いたハイブリッドMC/MD反応法 DMF溶液中での2-クロロブタン ラセミ化過程の原子的実現

Author (6)： NAGAOKA Masataka (Graduate School of Information Sci., Nagoya Univ., Furo-cho, Chikusa-ku, Nagoya 464-8601, JPN) ,  NAGAOKA Masataka (ESICB, Kyoto Univ., Kyodai Katsura, Nishikyo-ku, Kyoto 615-8520, JPN) ,  SUZUKI Yuichi (Graduate School of Information Sci., Nagoya Univ., Furo-cho, Chikusa-ku, Nagoya 464-8601, JPN) ,  OKAMOTO Takuya (Graduate School of Information Sci., Nagoya Univ., Furo-cho, Chikusa-ku, Nagoya 464-8601, JPN) ,  TAKENAKA Norio (Graduate School of Information Sci., Nagoya Univ., Furo-cho, Chikusa-ku, Nagoya 464-8601, JPN) ,  TAKENAKA Norio (ESICB, Kyoto Univ., Kyodai Katsura, Nishikyo-ku, Kyoto 615-8520, JPN)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 583  Page： 80-86  Publication year： Sep. 17, 2013 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 短報  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Thesaurus term： racemization ,  mixture ,  Computer Simulation ,  *molecular dynamics ,  solution (liquid) ,  *liquid phase reaction ,  chemical equilibrium ,  enantiomer ,  stereochemistry ,  aliphatic carboxylic acid ,  carboxamide ,  Monte Carlo simulation ,  atomistic simulation ,  *solution reaction ,  enantiomer mixture ,  computer application ,  utilization
Semi thesaurus term： racemic mixture

JST classification (1)： Reaction kinetics and catalyst in general  (CB06010G)

Substance index (2)： 2-Chlorobutane ,  Dimethylformamide

Terms in the title (9)： 事象 ,  MC ,  Md ,  DMF ,  溶液 ,  2-クロロブタン ,  ラセミ化 ,  過程 ,  原子