In pursuit of negative Fukui functions: Molecules with very small band gaps
| Author | dc.contributor.author | Echegaray, Eleonora | |
| Author | dc.contributor.author | Rabi, Sandra | |
| Author | dc.contributor.author | Cárdenas, Carlos | |
| Author | dc.contributor.author | Zadeh, Farnaz Heidar | |
| Author | dc.contributor.author | Rabi, Nataly | |
| Author | dc.contributor.author | Lee, Sungmin | |
| Author | dc.contributor.author | Anderson, James S. | |
| Author | dc.contributor.author | Toro Labbé, Alejandro | |
| Author | dc.contributor.author | Ayers, Paul W. | |
| Admission date | dc.date.accessioned | 2018-12-20T14:14:16Z | |
| Available date | dc.date.available | 2018-12-20T14:14:16Z | |
| Publication date | dc.date.issued | 2014 | |
| Cita de ítem | dc.identifier.citation | Journal of Molecular Modeling, Volumen 20, Issue 3, 2018, | |
| Identifier | dc.identifier.issn | 09485023 | |
| Identifier | dc.identifier.issn | 16102940 | |
| Identifier | dc.identifier.other | 10.1007/s00894-014-2162-3 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/155079 | |
| Abstract | dc.description.abstract | A justification for the likely presence of negative Fukui functions in molecules with small band gaps is given, and a computational study performed to check whether molecules with small band gaps have negative Fukui functions to a chemically significant extent is reported. While regions with negative Fukui functions were observed, significantly negative values for the atom-condensed Fukui functions were not observed. © 2014 Springer-Verlag. | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | Springer Verlag | |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| Source | dc.source | Journal of Molecular Modeling | |
| Keywords | dc.subject | Conceptual density functional theory | |
| Keywords | dc.subject | Negative Fukui function | |
| Keywords | dc.subject | Redox-induced electron transfer | |
| Keywords | dc.subject | Small band gap | |
| Título | dc.title | In pursuit of negative Fukui functions: Molecules with very small band gaps | |
| Document type | dc.type | Artículo de revista | |
| Cataloguer | uchile.catalogador | SCOPUS | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| uchile.cosecha | uchile.cosecha | SI |
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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile