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.author | Amador, Davi H. T. | |
dc.contributor.author | Sambrano, Julio R. [UNESP] | |
dc.contributor.author | Gargano, Ricardo | |
dc.contributor.author | de Macedo, Luiz Guilherme M. | |
dc.contributor.institution | Universidade Federal do Pará (UFPA) | |
dc.contributor.institution | Universidade Estadual Paulista (Unesp) | |
dc.contributor.institution | Universidade de Brasília (UnB) | |
dc.date.accessioned | 2018-12-11T16:46:13Z | |
dc.date.available | 2018-12-11T16:46:13Z | |
dc.date.issued | 2017-04-01 | |
dc.description.abstract | As 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.affiliation | Faculdade de Biotecnologia Instituto de Ciências Biológicas Universidade Federal do Pará (UFPA) | |
dc.description.affiliation | Departamento de Matemática Universidade Estadual Paulista (UNESP), PO Box 473 | |
dc.description.affiliation | Instituto de Física Universidade de Brasília (UnB), PO Box 04455 | |
dc.description.affiliationUnesp | Departamento de Matemática Universidade Estadual Paulista (UNESP), PO Box 473 | |
dc.identifier | http://dx.doi.org/10.1007/s00894-017-3293-0 | |
dc.identifier.citation | Journal of Molecular Modeling, v. 23, n. 4, 2017. | |
dc.identifier.doi | 10.1007/s00894-017-3293-0 | |
dc.identifier.file | 2-s2.0-85014540454.pdf | |
dc.identifier.issn | 0948-5023 | |
dc.identifier.issn | 1610-2940 | |
dc.identifier.scopus | 2-s2.0-85014540454 | |
dc.identifier.uri | http://hdl.handle.net/11449/169515 | |
dc.language.iso | eng | |
dc.relation.ispartof | Journal of Molecular Modeling | |
dc.relation.ispartofsjr | 0,360 | |
dc.relation.ispartofsjr | 0,360 | |
dc.rights.accessRights | Acesso aberto | |
dc.source | Scopus | |
dc.title | 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) | en |
dc.type | Errata |
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