Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water

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dc.contributor.authorda Silva, FLB
dc.contributor.authorOlivares-Rivas, W.
dc.contributor.authorDegreve, L.
dc.contributor.authorAkesson, T.
dc.contributor.institutionUniv Lund
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidad de los Andes
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:28:41Z
dc.date.available2014-05-20T15:28:41Z
dc.date.issued2001-01-08
dc.description.abstractUsing a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations. (C) 2001 American Institute of Physics.en
dc.description.affiliationUniv Lund, Ctr Chem, Div Theoret Chem, S-22100 Lund, Sweden
dc.description.affiliationUNESP, Fac Ciências, Dept Fis, BR-17033360 São Paulo, Brazil
dc.description.affiliationUniv Los Andes, Dept Quim, Grp Quim Teor Quim Fis Fluidos & Fenomenos Interf, Merida 5101, Venezuela
dc.description.affiliationUSP, FFCLRP, DQ, Grp Simulacao Mol, BR-14040901 Ribeirao Preto, SP, Brazil
dc.description.affiliationUnespUNESP, Fac Ciências, Dept Fis, BR-17033360 São Paulo, Brazil
dc.format.extent907-914
dc.identifierhttp://dx.doi.org/10.1063/1.1321766
dc.identifier.citationJournal of Chemical Physics. Melville: Amer Inst Physics, v. 114, n. 2, p. 907-914, 2001.
dc.identifier.doi10.1063/1.1321766
dc.identifier.fileWOS000166213000030.pdf
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/11449/38443
dc.identifier.wosWOS:000166213000030
dc.language.isoeng
dc.publisherAmerican Institute of Physics (AIP)
dc.relation.ispartofJournal of Chemical Physics
dc.relation.ispartofjcr2.843
dc.relation.ispartofsjr1,252
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleApplication of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid wateren
dc.typeArtigo
dcterms.licensehttp://publishing.aip.org/authors/web-posting-guidelines
dcterms.rightsHolderAmer Inst Physics
unesp.author.orcid0000-0003-2526-2085[1]
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentFísica - FCpt

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