DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Jin Woo | ko |
dc.contributor.author | Kim, Yeonjoon | ko |
dc.contributor.author | Baek, Kyung Yup | ko |
dc.contributor.author | Lee, Kyunghoon | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2019-07-08T07:50:02Z | - |
dc.date.available | 2019-07-08T07:50:02Z | - |
dc.date.created | 2019-07-01 | - |
dc.date.created | 2019-07-01 | - |
dc.date.created | 2019-07-01 | - |
dc.date.issued | 2019-06 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY A, v.123, no.22, pp.4796 - 4805 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10203/263112 | - |
dc.description.abstract | Accurate analysis of complex chemical reaction networks is necessary for reliable prediction of reaction mechanism. Though quantum chemical methods provide a desirable accuracy, large computational costs are unavoidable as considering numerous reaction pathways on the networks. We proposed a graph-theoretic approach combined with chemical heuristics (named ACE-Reaction) in previous work [Chem. Sci. 2018, 9, 825], which automatically and rapidly finds out the most essential part of reaction networks just from reactants and products, and here we extended it by incorporating a stochastic approach for microkinetic modeling. To show its performance and broad applicability, we applied it to 26 organic reactions, which include 16 common functional groups. As a result, we could demonstrate that ACE-Reaction successfully found the accepted mechanism of all reactions, most within a few hours on a single workstation, and additional microkinetic modeling automatically discovered new competitive paths as well as a major path. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis | - |
dc.type | Article | - |
dc.identifier.wosid | 000470938000017 | - |
dc.identifier.scopusid | 2-s2.0-85067131760 | - |
dc.type.rims | ART | - |
dc.citation.volume | 123 | - |
dc.citation.issue | 22 | - |
dc.citation.beginningpage | 4796 | - |
dc.citation.endingpage | 4805 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.identifier.doi | 10.1021/acs.jpca.9b02161 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.contributor.nonIdAuthor | Baek, Kyung Yup | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | CATALYZED BENZOIN CONDENSATION | - |
dc.subject.keywordPlus | MINIMUM CHEMICAL DISTANCE | - |
dc.subject.keywordPlus | REACTION-MECHANISMS | - |
dc.subject.keywordPlus | STOCHASTIC SIMULATION | - |
dc.subject.keywordPlus | PREDICTION | - |
dc.subject.keywordPlus | COMPLEX | - |
dc.subject.keywordPlus | DISCOVERY | - |
dc.subject.keywordPlus | EFFICIENT | - |
dc.subject.keywordPlus | CYANIDE | - |
dc.subject.keywordPlus | INTERMEDIATE | - |
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