DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim Hyun Woo | - |
dc.contributor.author | Rhee, YM | - |
dc.date.accessioned | 2016-03-31T08:59:03Z | - |
dc.date.available | 2016-03-31T08:59:03Z | - |
dc.date.created | 2012-07-04 | - |
dc.date.issued | 2012-07-30 | - |
dc.identifier.issn | 0192-8651 | - |
dc.identifier.other | 2012-OAK-0000025661 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/16421 | - |
dc.description.abstract | Recently, many polarizable force fields have been devised to describe induction effects between molecules. In popular polarizable models based on induced dipole moments, atomic polarizabilities are the essential parameters and should be derived carefully. Here, we present a parameterization scheme for atomic polarizabilities using a minimization target function containing both molecular and atomic information. The main idea is to adopt reference data only from quantum chemical calculations, to perform atomic polarizability parameterizations even when relevant experimental data are scarce as in the case of electronically excited molecules. Specifically, our scheme assigns the atomic polarizabilities of any given molecule in such a way that its molecular polarizability tensor is well reproduced. We show that our scheme successfully works for various molecules in mimicking dipole responses not only in ground states but also in valence excited states. The electrostatic potential around a molecule with an externally perturbing nearby charge also exhibits a near-quantitative agreement with the reference data from quantum chemical calculations. The limitation of the model with isotropic atoms is also discussed to examine the scope of its applicability. (c) 2012 Wiley Periodicals, Inc. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | John Wiley & Sons, Inc. | - |
dc.relation.isPartOf | JOURNAL OF COMPUTATIONAL CHEMISTRY | - |
dc.subject | molecular dynamics | - |
dc.subject | polarizable model | - |
dc.subject | force field | - |
dc.subject | atomic polarizability | - |
dc.subject | atomic multipole | - |
dc.subject | CLASSICAL DRUDE OSCILLATOR | - |
dc.subject | EMPIRICAL FORCE-FIELD | - |
dc.subject | ELECTRONICALLY EXCITED-STATES | - |
dc.subject | INITIO QUANTUM-CHEMISTRY | - |
dc.subject | CATION-PI INTERACTIONS | - |
dc.subject | BASIS-SETS | - |
dc.subject | INTRAMOLECULAR POLARIZATION | - |
dc.subject | INTERMOLECULAR INTERACTIONS | - |
dc.subject | POTENTIAL FUNCTIONS | - |
dc.subject | CHARGE-DISTRIBUTION | - |
dc.title | Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1002/JCC.22985 | - |
dc.author.google | Kim, HW | - |
dc.author.google | Rhee, YM | - |
dc.relation.volume | 33 | - |
dc.relation.issue | 20 | - |
dc.relation.startpage | 1662 | - |
dc.relation.lastpage | 1672 | - |
dc.contributor.id | 10200056 | - |
dc.relation.journal | JOURNAL OF COMPUTATIONAL CHEMISTRY | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF COMPUTATIONAL CHEMISTRY, v.33, no.20, pp.1662 - 1672 | - |
dc.identifier.wosid | 000305242600002 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 1672 | - |
dc.citation.number | 20 | - |
dc.citation.startPage | 1662 | - |
dc.citation.title | JOURNAL OF COMPUTATIONAL CHEMISTRY | - |
dc.citation.volume | 33 | - |
dc.contributor.affiliatedAuthor | Rhee, YM | - |
dc.identifier.scopusid | 2-s2.0-84862557946 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 4 | - |
dc.description.scptc | 4 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | EMPIRICAL FORCE-FIELD | - |
dc.subject.keywordPlus | CATION-PI INTERACTIONS | - |
dc.subject.keywordPlus | INTERMOLECULAR INTERACTIONS | - |
dc.subject.keywordPlus | POTENTIAL FUNCTIONS | - |
dc.subject.keywordPlus | INDUCTION ENERGIES | - |
dc.subject.keywordPlus | SOLVATION DYNAMICS | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | WATER MODEL | - |
dc.subject.keywordPlus | BASIS-SETS | - |
dc.subject.keywordAuthor | molecular dynamics | - |
dc.subject.keywordAuthor | polarizable model | - |
dc.subject.keywordAuthor | force field | - |
dc.subject.keywordAuthor | atomic polarizability | - |
dc.subject.keywordAuthor | atomic multipole | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
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