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Article: Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule

TitleLocalized-density-matrix calculation of circular dichroism spectrum of optically active molecule
Authors
Liang, WYokojima, SChen, G
Issue Date2003
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys
Citation
Chemical Physics, 2003, v. 289 n. 2-3, p. 175-189 How to Cite?
DOI: http://dx.doi.org/10.1016/S0301-0104(03)00019-3
AbstractA method to calculate the circular dichroism (CD) spectra of macromolecules has been developed. The intermediate neglect of differential overlap technique for spectroscopy (INDO/S) semiempirical Hamiltonian and the full multipole expansion is adopted. The method has been employed to calculate the CD spectra of pentahelicene, and excellent agreement with the experimental result is obtained. Combined with the localized-density-matrix (LDM) method, the new method can be employed to calculate the CD spectra of large molecules. © 2003 Elsevier Science B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/167785
ISSN
0301-0104
2021 Impact Factor: 2.552
2020 SCImago Journal Rankings: 0.494
ISI Accession Number ID
WOS:000182104000001
References
References in Scopus

 

DC FieldValueLanguage
dc.contributor.authorLiang, Wen_US
dc.contributor.authorYokojima, Sen_US
dc.contributor.authorChen, Gen_US
dc.date.accessioned2012-10-08T03:11:33Z-
dc.date.available2012-10-08T03:11:33Z-
dc.date.issued2003en_US
dc.identifier.citationChemical Physics, 2003, v. 289 n. 2-3, p. 175-189en_US
dc.identifier.issn0301-0104en_US
dc.identifier.urihttp://hdl.handle.net/10722/167785-
dc.description.abstractA method to calculate the circular dichroism (CD) spectra of macromolecules has been developed. The intermediate neglect of differential overlap technique for spectroscopy (INDO/S) semiempirical Hamiltonian and the full multipole expansion is adopted. The method has been employed to calculate the CD spectra of pentahelicene, and excellent agreement with the experimental result is obtained. Combined with the localized-density-matrix (LDM) method, the new method can be employed to calculate the CD spectra of large molecules. © 2003 Elsevier Science B.V. All rights reserved.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphysen_US
dc.relation.ispartofChemical Physicsen_US
dc.rightsChemical Physics. Copyright © Elsevier BV.-
dc.titleLocalized-density-matrix calculation of circular dichroism spectrum of optically active moleculeen_US
dc.typeArticleen_US
dc.identifier.emailChen, G:ghc@yangtze.hku.hken_US
dc.identifier.authorityChen, G=rp00671en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/S0301-0104(03)00019-3en_US
dc.identifier.scopuseid_2-s2.0-0037445998en_US
dc.identifier.hkuros76449-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037445998&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume289en_US
dc.identifier.issue2-3en_US
dc.identifier.spage175en_US
dc.identifier.epage189en_US
dc.identifier.isiWOS:000182104000001-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridLiang, W=7402026799en_US
dc.identifier.scopusauthoridYokojima, S=6701511038en_US
dc.identifier.scopusauthoridChen, G=35253368600en_US
dc.identifier.issnl0301-0104-

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