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J-GLOBAL ID：201902212586661920   Reference number：19A1914059

Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation

ジルコニウムビス(フェノキシ-イミン)カチオンの最も安定な異性体の探索:計算研究【JST・京大機械翻訳】

Author (15)： Saha Soumen (Graduate School of Informatics, Nagoya University,, Japan) ,  Saha Soumen (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Takayanagi Masayoshi (Graduate School of Informatics, Nagoya University,, Japan) ,  Takayanagi Masayoshi (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Takayanagi Masayoshi (The Center for Data Science Education and Research, Shiga University, Japan) ,  Matsumoto Kentaro (Graduate School of Information Science, Nagoya University, Japan) ,  Sankaran Sandhya Karakkadparambil (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Sankaran Sandhya Karakkadparambil (Graduate School of Information Science, Nagoya University, Japan) ,  Tanaka Yuichi (Graduate School of Informatics, Nagoya University,, Japan) ,  Tanaka Yuichi (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Koga Nobuaki (Graduate School of Informatics, Nagoya University,, Japan) ,  Koga Nobuaki (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Nagaoka Masataka (Graduate School of Informatics, Nagoya University,, Japan) ,  Nagaoka Masataka (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Japan) ,  Nagaoka Masataka (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Japan)
Material： Journal of Physical Chemistry A  (Journal of Physical Chemistry A. Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory)
Volume： 122  Issue： 8  Page： 2198-2208  Publication year： 2018 
JST Material Number： C0334B  ISSN： 1089-5639  CODEN： JPCAFH  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： The possibility of coexistence...

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Thesaurus term： catalyst ,  *Zirconium ,  transition state ,  *imine ,  Polymerization ,  single mode ,  *isomer (molecule) ,  steric conformation ,  free energy ,  *cation ,  multimode ,  modeling ,  optimization ,  nitrogen atom ,  Molecular Dynamics Simulation ,  modification

JST classification (4)： Configuration and conformation of molecules  (BH05022J) ,  Photochemistry in general  (CB08010U) ,  Other physical chemistry in general  (CB01030T) ,  Atomic reaction and radical reaction  (CB06030C)

Terms in the title (8)： ジルコニウム ,  ビス ,  イミン ,  カチオン ,  異性体 ,  探索 ,  計算 ,  研究