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Article: Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule
Title | Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule |
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Authors | |
Issue Date | 2003 |
Publisher | Elsevier 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? |
Abstract | A 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 Identifier | http://hdl.handle.net/10722/167785 |
ISSN | 2023 Impact Factor: 2.0 2023 SCImago Journal Rankings: 0.439 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Liang, W | en_US |
dc.contributor.author | Yokojima, S | en_US |
dc.contributor.author | Chen, G | en_US |
dc.date.accessioned | 2012-10-08T03:11:33Z | - |
dc.date.available | 2012-10-08T03:11:33Z | - |
dc.date.issued | 2003 | en_US |
dc.identifier.citation | Chemical Physics, 2003, v. 289 n. 2-3, p. 175-189 | en_US |
dc.identifier.issn | 0301-0104 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167785 | - |
dc.description.abstract | A 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.language | eng | en_US |
dc.publisher | Elsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/chemphys | en_US |
dc.relation.ispartof | Chemical Physics | en_US |
dc.rights | Chemical Physics. Copyright © Elsevier BV. | - |
dc.title | Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule | en_US |
dc.type | Article | en_US |
dc.identifier.email | Chen, G:ghc@yangtze.hku.hk | en_US |
dc.identifier.authority | Chen, G=rp00671 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1016/S0301-0104(03)00019-3 | en_US |
dc.identifier.scopus | eid_2-s2.0-0037445998 | en_US |
dc.identifier.hkuros | 76449 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-0037445998&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 289 | en_US |
dc.identifier.issue | 2-3 | en_US |
dc.identifier.spage | 175 | en_US |
dc.identifier.epage | 189 | en_US |
dc.identifier.isi | WOS:000182104000001 | - |
dc.publisher.place | Netherlands | en_US |
dc.identifier.scopusauthorid | Liang, W=7402026799 | en_US |
dc.identifier.scopusauthorid | Yokojima, S=6701511038 | en_US |
dc.identifier.scopusauthorid | Chen, G=35253368600 | en_US |
dc.identifier.issnl | 0301-0104 | - |