Zobrazeno 1 - 6
of 6
pro vyhledávání: '"Carlos A. Polanco-Ramírez"'
Publikováno v:
Theoretical Chemistry Accounts. 139
Using the ratio of two fluctuations in the temperature-dependent density functional theory, the local counterpart of a global response function and the linear (non-local) counterpart of a local response function can be constructed. Here, we analyze t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c19e2581316ab650119a6c9df58d452f
https://doi.org/10.1007/s00214-020-2557-4
https://doi.org/10.1007/s00214-020-2557-4
Publikováno v:
Physical Chemistry Chemical Physics. 20:9011-9014
This reply complements the comment of Guegan et al. about our recent work on the revision of the local hardness and the hardness kernel concepts. Guegan et al. analyze our work using a Taylor series expansion of the energy as a functional of the elec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2bf9c205eebc900d946353ea03ed19b
https://doi.org/10.1039/c7cp07974e
https://doi.org/10.1039/c7cp07974e
Publikováno v:
Physical Chemistry Chemical Physics. 19:16095-16104
We define three new linear response indices with promising applications for bond reactivity using the mathematical framework of τ-CRT (finite temperature chemical reactivity theory). The τ-Fukui kernel is defined as the ratio between the fluctuatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aef5658526d65cd1200a9c76a2730f4a
https://doi.org/10.1039/c7cp02613g
https://doi.org/10.1039/c7cp02613g
Autor:
Carlos A. Polanco-Ramírez, Marco Franco-Pérez, Javier Carmona-Espíndola, Paul W. Ayers, José L. Gázquez
Publikováno v:
Physical Chemistry Chemical Physics. 19:12355-12364
An analysis of the hardness kernel and local hardness is performed to propose new definitions for these quantities that follow a similar pattern to the one that characterizes the quantities associated with softness, that is, we have derived new defin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::720bf75b32507a62c1a98ad1d26eff3a
https://doi.org/10.1039/c7cp00691h
https://doi.org/10.1039/c7cp00691h
Publikováno v:
Journal of Molecular Modeling. 24
A new strategy, recently reported by us to develop local and linear (nonlocal) counterparts of global response functions, is applied to study the local behavior of the global softness and hardness reactivity descriptors. Within this approach a local
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d52cafe2ecc0badea8034d8858c15b9c
https://doi.org/10.1007/s00894-018-3823-4
https://doi.org/10.1007/s00894-018-3823-4