Structural characterization of the (MeSH) 4 potential energy surface

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dc.citation.journalTitleJournal of Molecular Modeling
dc.contributor.authorGuerra Tamayo, Doris Lucía
dc.contributor.authorRestrepo Cossio, Albeiro Alonso
dc.contributor.authorGómez Maya, Sara Luz
dc.contributor.authorDavid Caro, Jorge León
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.eafitauthorJorge León David Caro (jdavidca@eafit.edu.co)spa
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2015-02-20T15:39:12Z
dc.date.available2015-02-20T15:39:12Z
dc.date.issued2013-01-10
dc.description.abstractA random walk on the PES for (MeSH)4 clusters produced 50 structural isomers held together by hydrogenbonding networks according to calculations performed at the B3LYP/6–311++G** and MP2/6–311++G** levels -- The geometric motifs observed are somewhat similar to those encountered for the methanol tetramer, but the interactions responsible for cluster stabilization are quite different in origin -- Cluster stabilization is not related to the number of hydrogen bonds -- Two distinct, well-defined types of hydrogen bonds scattered over a wide range of distances are predictedeng
dc.identifier.issn1610-2940spa
dc.identifier.urihttp://hdl.handle.net/10784/5008
dc.language.isoengeng
dc.publisherSpringer-Verlagspa
dc.relation.ispartofJournal of Molecular Modelingspa
dc.relation.urihttp://doi.org/10.1007/s00894-013-1765-4
dc.rightsVer condiciones de uso en: http://www.sherpa.ac.uk/romeo/search.phpspa
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccessspa
dc.rights.localAcceso restringidospa
dc.subject.keywordIsomerismeng
dc.subject.keywordHydrogen bondingeng
dc.subject.keywordMolecular associationeng
dc.subject.keywordMethionineeng
dc.subject.keywordGenetic algorithmseng
dc.subject.keywordWeak interactionseng
dc.subject.keywordMoleculeseng
dc.subject.keywordMetanotiolspa
dc.subject.keywordOptimización estocásticaspa
dc.subject.lembISOMERÍAspa
dc.subject.lembENLACES DE HIDRÓGENOspa
dc.subject.lembASOCIACIÓN MOLECULARspa
dc.subject.lembMETIONINAspa
dc.subject.lembALGORITMOS GENÉTICOSspa
dc.subject.lembINTERACCIONES DÉBILESspa
dc.subject.lembMOLÉCULASspa
dc.titleStructural characterization of the (MeSH) 4 potential energy surfaceeng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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