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dc.contributor.authorCabaleiro Lago, Enrique Manuel
dc.contributor.authorRodríguez Otero, Jesús
dc.contributor.authorGil-Mestres, Adrià
dc.date.accessioned2017-10-19T11:54:25Z
dc.date.available2017-10-19T11:54:25Z
dc.date.issued2016-02-05
dc.identifier.citationCABALEIRO-LAGO, ENRIQUE M., RODRÍGUEZ-OTERO, JESÚS and GIL, ADRIÀ, 2016, Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746. Chem. Sci.. 2016. Vol. 7, no. 4, p. 2924-2928. DOI 10.1039/c5sc04676a. Royal Society of Chemistry (RSC)
dc.identifier.urihttp://hdl.handle.net/10347/15885
dc.description.abstractThe LC-BLYP functional accompanied with proper calculations leads to unreliable results for systems governed by π⋯π interactions. It seems quite clear that a good representation of dispersion interactions is required, so DFT must be supplemented (through the DFT-D formalism or the many-body dispersion method) in order to afford good results
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.rightsThis article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/
dc.subjectCarbonaceous molecular bearing
dc.subjectSoporte molecular carbonoso
dc.subject.classificationMaterias::Investigación::23 Química:: 2307 Química física
dc.titleComment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.1039/c5sc04676a
dc.relation.publisherversionhttps://doi.org/10.1039/C5SC04676A
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.e-issn2041-6539
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Física
dc.description.peerreviewedSI


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This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material
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