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Article: Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods

TitleContributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods
Authors
Jin, YJohnson, EHu, XYang, WHu, H
Keywordsconfinement
electron density
linear-scaling fragment method
QM/MM vdW interactions; QM/MM boundary
Issue Date2013
Citation
Journal of Computational Chemistry, 2013, v. 34, n. 27, p. 2380-2388 How to Cite?
DOI: http://dx.doi.org/10.1002/jcc.23401
Persistent Identifierhttp://hdl.handle.net/10722/188895
ISI Accession Number ID
WOS:000325010300008

 

DC FieldValueLanguage
dc.contributor.authorJin, Yen_US
dc.contributor.authorJohnson, Een_US
dc.contributor.authorHu, Xen_US
dc.contributor.authorYang, Wen_US
dc.contributor.authorHu, Hen_US
dc.date.accessioned2013-09-17T14:19:52Z-
dc.date.available2013-09-17T14:19:52Z-
dc.date.issued2013en_US
dc.identifier.citationJournal of Computational Chemistry, 2013, v. 34, n. 27, p. 2380-2388en_US
dc.identifier.urihttp://hdl.handle.net/10722/188895-
dc.languageengen_US
dc.relation.ispartofJournal of Computational Chemistryen_US
dc.subjectconfinement-
dc.subjectelectron density-
dc.subjectlinear-scaling fragment method-
dc.subjectQM/MM vdW interactions; QM/MM boundary-
dc.titleContributions of pauli repulsions to the energetics and physical properties computed in QM/MM methodsen_US
dc.typeArticleen_US
dc.identifier.emailJin, Y: ydjin@hku.hken_US
dc.identifier.emailHu, H: haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.identifier.doi10.1002/jcc.23401-
dc.identifier.scopuseid_2-s2.0-84884901812-
dc.identifier.hkuros222957en_US
dc.identifier.isiWOS:000325010300008-

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