Art

J-GLOBAL ID：201902210108731054   Reference number：19A0039645

Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation

(ピリジルアミド)ハフニウム(IV)錯体触媒によるオレフィン重合反応の原子論的化学計算 赤色月シミュレーションの応用【JST・京大機械翻訳】

Author (12)： Matsumoto Kentaro (Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Takayanagi Masayoshi (The Center for Data Science Education and Research, Shiga University, 1-1-1 Banba, Hikone, Shiga, 522-8522, Japan) ,  Takayanagi Masayoshi (Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Suzuki Yuichi (Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Suzuki Yuichi (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi, 332-0012, Japan) ,  Koga Nobuaki (Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Koga Nobuaki (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi, 332-0012, Japan) ,  Koga Nobuaki (Future Value Creation Research Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Nagaoka Masataka (Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Nagaoka Masataka (Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (JST-CREST), Honmachi, Kawaguchi, 332-0012, Japan) ,  Nagaoka Masataka (Future Value Creation Research Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8601, Japan) ,  Nagaoka Masataka (Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University Katsura, Kyoto, 615-8520, Japan)
Material： Journal of Computational Chemistry  (J Comput Chem)
Volume： 40  Issue： 2  Page： 421-429  Publication year： 2019 
JST Material Number： C0111B  ISSN： 0192-8651  CODEN： JCCHDD  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： We have realized the microscop...

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Thesaurus term： *catalyst ,  molecular weight distribution ,  *complex (compound) ,  *simulation ,  reaction kinetics ,  *Polymerization ,  reaction system ,  time evolution ,  *Computer Simulation ,  model ,  average molecular weight ,  number-average molecular weight ,  molecular simulation ,  *olefin polymerization ,  Complex Catalysts ,  *computer application ,  *utilization

Author keywords (5)： nonmetallocene ,  (pyridylamido)hafnium(IV) complex ,  olefin polymerization ,  molecular weight distribution ,  Red Moon simulation

JST classification (1)： Molecular and genetic information processing  (JE15040B)

Terms in the title (8)： ハフニウム ,  錯体触媒 ,  オレフィン重合 ,  化学計算 ,  赤色 ,  月 ,  シミュレーション ,  応用