Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
Author | dc.contributor.author | Florez, Elizabeth | es_CL |
Author | dc.contributor.author | Tiznado Vásquez, William | es_CL |
Admission date | dc.date.accessioned | 2010-06-17T20:31:32Z | |
Available date | dc.date.available | 2010-06-17T20:31:32Z | |
Publication date | dc.date.issued | 2010 | |
Cita de ítem | dc.identifier.citation | J. Chem. Theory Comput. 2010, 6, 1470–1478 | en_US |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119042 | |
Abstract | dc.description.abstract | In this work an alternative to the analysis of the Fukui function will be presented and
compared with the traditional condensed function. The topological analysis allows us to define
basins corresponding to different regions of the space, and the numerical integration of the
density over those volumes gives a number amenable of a chemical interpretation in line with
the Fukui function applications. Various examples are shown, a series of small molecules, a
couple of clusters, and aromatic molecules. They are discussed in comparison with other
methodologies and with the experimental evidence. | en_US |
Patrocinador | dc.description.sponsorship | Part of this work has been supported
by Fondecyt, Grants 1080184 and 1109043, MECESUP,
Grand FSM0605 and “Progama de Sostenilibidad 2009-2010
of Universidad de Antioquia”. | en_US |
Lenguage | dc.language.iso | en | en_US |
Título | dc.title | Topological Analysis of the Fukui Function | en_US |
Document type | dc.type | Artículo de revista | |