DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Yeonjoon | ko |
dc.contributor.author | Choi, Sunghwan | ko |
dc.contributor.author | Kim, Woo Youn | ko |
dc.date.accessioned | 2014-09-01T08:08:17Z | - |
dc.date.available | 2014-09-01T08:08:17Z | - |
dc.date.created | 2014-07-01 | - |
dc.date.created | 2014-07-01 | - |
dc.date.issued | 2014-06 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.10, no.6, pp.2419 - 2426 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/10203/189403 | - |
dc.description.abstract | Basin-hopping sampling has been widely used for searching local minima on a potential energy surface. Reaction intermediates including reactants and products are also local minima composed of a reaction path, but their brute-force sampling is too demanding because of large degrees of freedom. We developed an efficient Monte Carlo basin-hopping method to sample reaction intermediates through the fragmentation of molecules and a postanalysis scheme using the graph theory with a matrix representation of molecular structures. The former greatly reduces the dimension of a given potential energy surface, while the latter offers not only the effective screening of resulting local minima toward desirable intermediates but also their automatic ordering along a reaction path. We combined it with the density functional tight binding method for rapid calculations and tested its performance for organic reactions. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | POTENTIAL-ENERGY SURFACES | - |
dc.subject | LENNARD-JONES CLUSTERS | - |
dc.subject | GLOBAL OPTIMIZATION | - |
dc.subject | CHEMICAL APPLICATIONS | - |
dc.subject | STRUCTURE PREDICTION | - |
dc.subject | REACTION-MECHANISMS | - |
dc.subject | WATER CLUSTERS | - |
dc.subject | SEARCH METHOD | - |
dc.subject | DFTB METHOD | - |
dc.subject | BIOMOLECULES | - |
dc.title | Efficient Basin-Hopping Sampling of Reaction Intermediates through Molecular Fragmentation and Graph Theory | - |
dc.type | Article | - |
dc.identifier.wosid | 000337199300020 | - |
dc.identifier.scopusid | 2-s2.0-84902211188 | - |
dc.type.rims | ART | - |
dc.citation.volume | 10 | - |
dc.citation.issue | 6 | - |
dc.citation.beginningpage | 2419 | - |
dc.citation.endingpage | 2426 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.identifier.doi | 10.1021/ct500136x | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Kim, Woo Youn | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACES | - |
dc.subject.keywordPlus | LENNARD-JONES CLUSTERS | - |
dc.subject.keywordPlus | GLOBAL OPTIMIZATION | - |
dc.subject.keywordPlus | CHEMICAL APPLICATIONS | - |
dc.subject.keywordPlus | STRUCTURE PREDICTION | - |
dc.subject.keywordPlus | REACTION-MECHANISMS | - |
dc.subject.keywordPlus | WATER CLUSTERS | - |
dc.subject.keywordPlus | SEARCH METHOD | - |
dc.subject.keywordPlus | DFTB METHOD | - |
dc.subject.keywordPlus | BIOMOLECULES | - |
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