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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/38443
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dc.contributor.authorda Silva, FLB-
dc.contributor.authorOlivares-Rivas, W.-
dc.contributor.authorDegreve, L.-
dc.contributor.authorAkesson, T.-
dc.date.accessioned2014-05-20T15:28:41Z-
dc.date.accessioned2016-10-25T18:03:48Z-
dc.date.available2014-05-20T15:28:41Z-
dc.date.available2016-10-25T18:03:48Z-
dc.date.issued2001-01-08-
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.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/11449/38443-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/38443-
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.format.extent907-914-
dc.language.isoeng-
dc.publisherAmerican Institute of Physics (AIP)-
dc.sourceWeb of Science-
dc.titleApplication of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid wateren
dc.typeoutro-
dc.contributor.institutionUniv Lund-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidad de los Andes-
dc.contributor.institutionUniversidade de São Paulo (USP)-
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.identifier.doi10.1063/1.1321766-
dc.identifier.wosWOS:000166213000030-
dc.rights.accessRightsAcesso restrito-
dc.identifier.fileWOS000166213000030.pdf-
dc.relation.ispartofJournal of Chemical Physics-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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