Art
J-GLOBAL ID：201802250332265987   Reference number：18A1588304

Quantum chemical replica-exchange umbrella sampling molecular dynamics simulations reveal the formation mechanism of iron phthalocyanine from iron and phthalonitrile

量子化学レプリカ交換アンブレラサンプリング分子動力学シミュレーションは鉄とフタロニトリルからの鉄フタロシアニンの生成機構を明らかにする【JST・京大機械翻訳】
Author (4)：
Ito Shingo

About Ito Shingo

(Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan)

About Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

, 
Wang Ying

About Wang Ying

(Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan)

About Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

, 
Okamoto Yuko

About Okamoto Yuko

(Department of Physics, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan)

About Department of Physics, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan

, 
Irle Stephan

About Irle Stephan

(Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan)

About Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan


Material：
Journal of Chemical Physics  (J Chem Phys)

About Journal of Chemical Physics


Volume： 149  Issue： 7  Page： 072332-072332-10  Publication year： 2018 
JST Material Number： C0275A  ISSN： 0021-9606  CODEN： JCPSA6  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)
Abstract/Point：
Abstract/Point
Japanese summary of the article(about several hundred characters).
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Phthalocyanine (Pc) and its me...
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Thesaurus term：
Thesaurus term/Semi thesaurus term
Keywords indexed to the article.
All keywords is available on JDreamIII(charged).
On J-GLOBAL, this item will be available after more than half a year after the record posted. In addtion, medical articles require to login to MyJ-GLOBAL.
*simulation

About simulation

, 
calculation

About calculation

, 
*Iron

About Iron

, 
stable structure

About stable structure

, 
trajectory (phase space)

About trajectory (phase space)

, 
*molecular dynamics

About molecular dynamics

, 
metal complex

About metal complex

, 
density functional method

About density functional method

, 
nitrene

About nitrene

, 
*Molecular Dynamics Simulation

About Molecular Dynamics Simulation

, 
*umbrella sampling

About umbrella sampling

, 
macrocyclic compound

About macrocyclic compound

, 
nitrogen heterocyclic compound

About nitrogen heterocyclic compound

, 
bridged compound

About bridged compound

, 
polynuclear aromatic compound

About polynuclear aromatic compound

, 
aromatic nitrile

About aromatic nitrile


Semi thesaurus term：
Thesaurus term/Semi thesaurus term
Keywords indexed to the article.
All keywords is available on JDreamIII(charged).
On J-GLOBAL, this item will be available after more than half a year after the record posted. In addtion, medical articles require to login to MyJ-GLOBAL.
形成機構

About 形成機構

, 
*レプリカ交換

About レプリカ交換

, 【Automatic Indexing@JST】
JST classification (3)：
JST classification
Category name(code) classified by JST.
Iron complex 
(CE01091H)

About Iron complex

,  Eight or more-membered heterocyclic compounds 
(CF07120T)

About Eight or more-membered heterocyclic compounds

,  Study of adsorption by physical means 
(CB12043P)

About Study of adsorption by physical means

Substance index (2)：
Substance index
Chemical Substance indexed to the Article.
Phthalocyanine

About Phthalocyanine

, 
Phthalonitrile

About Phthalonitrile

Terms in the title (7)：
Terms in the title
Keywords automatically extracted from the title.
量子化学

About 量子化学

, 
レプリカ交換

About レプリカ交換

, 
アンブレラサンプリング

About アンブレラサンプリング

, 
分子動力学シミュレーション

About 分子動力学シミュレーション

, 
鉄

About 鉄

, 
フタロニトリル

About フタロニトリル

, 
鉄フタロシアニン

About 鉄フタロシアニン


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