Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles (Journal of Molecular Modeling, (2017), 23, 3, (69), 10.1007/s00894-017-3252-9)

dc.contributor.authorAmador, Davi H. T.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorGargano, Ricardo
dc.contributor.authorde Macedo, Luiz Guilherme M.
dc.contributor.institutionUniversidade Federal do Pará (UFPA)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de Brasília (UnB)
dc.date.accessioned2018-12-11T16:46:13Z
dc.date.available2018-12-11T16:46:13Z
dc.date.issued2017-04-01
dc.description.abstractAs originally published, the article contained a few minor errors. In order to avoid any confusion or misunderstanding, we would like to make the following corrections: 1) The correct temperature for entropy calculations was 298.15 k and not 198.15 K; the correct grid quadrature employed for the numerical XC term was m3 and not m5. 2) The last line in abstract should be: “Finally, this methodology has the advantage…” instead of “Finally, our methodology has the advantage…”. 3) On page 69-4, before the equations (7) and (8) should be: “The values were calculated according the equations [44],” instead of “The values were calculated according the equations,”. 4) On page 69-4, after equations (7) and (8) should be: “We had to approximate ΔHH 0 by ΔEH since An(g) 4+H0 data were not available, as done by Wiebke et al [44].”. 5) On page 69-4, The ΔG Solv0 instead of “ΔG 0 Solv”. 6) On page 69-2, should be: “…the recommended values [47,48] of 172 and 130 pm were used.” instead of “the recommended values [47, 48] of r of 172 and…”. These corrections do not affect any results or conclusions of the published work.en
dc.description.affiliationFaculdade de Biotecnologia Instituto de Ciências Biológicas Universidade Federal do Pará (UFPA)
dc.description.affiliationDepartamento de Matemática Universidade Estadual Paulista (UNESP), PO Box 473
dc.description.affiliationInstituto de Física Universidade de Brasília (UnB), PO Box 04455
dc.description.affiliationUnespDepartamento de Matemática Universidade Estadual Paulista (UNESP), PO Box 473
dc.identifierhttp://dx.doi.org/10.1007/s00894-017-3293-0
dc.identifier.citationJournal of Molecular Modeling, v. 23, n. 4, 2017.
dc.identifier.doi10.1007/s00894-017-3293-0
dc.identifier.file2-s2.0-85014540454.pdf
dc.identifier.issn0948-5023
dc.identifier.issn1610-2940
dc.identifier.scopus2-s2.0-85014540454
dc.identifier.urihttp://hdl.handle.net/11449/169515
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.ispartofsjr0,360
dc.relation.ispartofsjr0,360
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.titleErratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles (Journal of Molecular Modeling, (2017), 23, 3, (69), 10.1007/s00894-017-3252-9)en
dc.typeErrata

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