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분자분광학및동력학연구단
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Distributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings

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dc.contributor.authorBartosz Błasiak-
dc.contributor.authorMichal Maj-
dc.contributor.authorMinhaeng Cho-
dc.contributor.authorGóra R.W.-
dc.date.available2017-12-13T01:08:47Z-
dc.date.created2015-12-21-
dc.date.issued2015-07-
dc.identifier.issn1549-9618-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/4038-
dc.description.abstractWe propose a new approach for estimating the electrostatic part of the excitation energy transfer (EET) coupling between electronically excited chromophores based on the transition density-derived cumulative atomic multipole moments (TrCAMM). In this approach, the transition potential of a chromophore is expressed in terms of truncated distributed multipolar expansion and analytical formulas for the TrCAMMs are derived. The accuracy and computational feasibility of the proposed approach is tested against the exact Coulombic couplings, and various multipole expansion truncation schemes are analyzed. The results of preliminary calculations show that the TrCAMM approach is capable of reproducing the exact Coulombic EET couplings accurately and efficiently and is superior to other widely used schemes: the transition charges from electrostatic potential (TrESP) and the transition density cube (TDC) method. © 2015 American Chemical Society-
dc.language영어-
dc.publisherAMER CHEMICAL SOC-
dc.titleDistributed Multipolar Expansion Approach to Calculation of Excitation Energy Transfer Couplings-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000358104800036-
dc.identifier.scopusid2-s2.0-84949479979-
dc.identifier.rimsid21900ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorBartosz Błasiak-
dc.contributor.affiliatedAuthorMichal Maj-
dc.contributor.affiliatedAuthorMinhaeng Cho-
dc.identifier.doi10.1021/acs.jctc.5b00216-
dc.identifier.bibliographicCitationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.7, pp.3259 - 3266-
dc.relation.isPartOfJOURNAL OF CHEMICAL THEORY AND COMPUTATION-
dc.citation.titleJOURNAL OF CHEMICAL THEORY AND COMPUTATION-
dc.citation.volume11-
dc.citation.number7-
dc.citation.startPage3259-
dc.citation.endPage3266-
dc.date.scptcdate2018-10-01-
dc.description.wostc6-
dc.description.scptc8-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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