Structural characterization of the (MeSH)4 potential energy surface

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dc.citation.journalTitleJOURNAL OF MOLECULAR MODELING
dc.contributor.authorGomez, Sara
dc.contributor.authorGuerra, Doris
dc.contributor.authorDavid, Jorge
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2013-05-01
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* * andMP2/6-311++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 predicted. © Springer-Verlag Berlin Heidelberg 2012.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1310
dc.identifier.doi10.1007/s00894-013-1765-4
dc.identifier.issn16102940spa
dc.identifier.issn09485023spa
dc.identifier.otherWOS;000318274700027
dc.identifier.otherPUBMED;23400491
dc.identifier.otherSCOPUS;2-s2.0-84886457477
dc.identifier.urihttp://hdl.handle.net/10784/27114
dc.language.isodeueng
dc.publisherSPRINGER
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-84886457477&doi=10.1007%2fs00894-013-1765-4&partnerID=40&md5=df1e1adeadd7d136fe8a952a587c3787
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/1610-2940
dc.sourceJOURNAL OF MOLECULAR MODELING
dc.subject.keywordhydrogeneng
dc.subject.keywordmethanethioleng
dc.subject.keywordmethanoleng
dc.subject.keywordsulfureng
dc.subject.keywordmethanethioleng
dc.subject.keywordmethanoleng
dc.subject.keywordthiol derivativeeng
dc.subject.keywordwatereng
dc.subject.keywordarticleeng
dc.subject.keywordbinding affinityeng
dc.subject.keywordchemical structureeng
dc.subject.keywordcomplex formationeng
dc.subject.keywordconformational transitioneng
dc.subject.keywordenergy transfereng
dc.subject.keywordgeometryeng
dc.subject.keywordhydrogen bondeng
dc.subject.keywordpriority journaleng
dc.subject.keywordproton transporteng
dc.subject.keywordchemistryeng
dc.subject.keywordisomerismeng
dc.subject.keywordpolymerizationeng
dc.subject.keywordquantum theoryeng
dc.subject.keywordthermodynamicseng
dc.subject.keywordHydrogen Bondingeng
dc.subject.keywordIsomerismeng
dc.subject.keywordMethanoleng
dc.subject.keywordModelseng
dc.subject.keywordMoleculareng
dc.subject.keywordPolymerizationeng
dc.subject.keywordQuantum Theoryeng
dc.subject.keywordSulfhydryl Compoundseng
dc.subject.keywordThermodynamicseng
dc.subject.keywordWatereng
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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