Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Nataly Rabi"'
Publikováno v:
Conceptual Density Functional Theory and Its Application in the Chemical Domain
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c42d9c5c463bfa43efb382d7076875bf
https://doi.org/10.1201/b22471-3
https://doi.org/10.1201/b22471-3
Autor:
James S. M. Anderson, K. Dikmenli, Nataly Rabi, Farnaz Heidar-Zadeh, Eleonora Echegaray, Paul W. Ayers, Robert G. Parr, Alejandro Toro-Labbé, Sandra Rabi, Carlos Cárdenas
Publikováno v:
Correlations in Condensed Matter under Extreme Conditions ISBN: 9783319536637
We show that the orbital relaxation contribution to the Fukui function, first derived by Yang, Parr, and Pucci in 1984, is decisive for predicting redox-induced electron transfer. Specifically, we study a dinuclear cobalt complex which has been shown
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b6c2edd8c0c87d3a70561116075111d3
https://doi.org/10.1007/978-3-319-53664-4_19
https://doi.org/10.1007/978-3-319-53664-4_19
Autor:
Sungmin Lee, Alejandro Toro-Labbé, Farnaz Heidar Zadeh, Eleonora Echegaray, Nataly Rabi, Paul W. Ayers, Sandra Rabi, Carlos Cárdenas, James S. M. Anderson
Publikováno v:
Journal of molecular modeling. 20(3)
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 signific
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88c24712f3e843a3bbcabfd50f554f25
https://pubmed.ncbi.nlm.nih.gov/24573501
https://pubmed.ncbi.nlm.nih.gov/24573501
Autor:
Farnaz Heidar Zadeh, Carlos Cárdenas, Paul W. Ayers, Sungmin Lee, Eleonora Echegaray, Nataly Rabi, Sandra Rabi, Alejandro Toro-Labbé, James S. M. Anderson
Publikováno v:
JOURNAL OF MOLECULAR MODELING
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
In our quest to explore molecules with chemically significant regions where the Fukui function is negative, we explored reactions where the frontier orbital that indicates the sites for electrophilic attack is not the highest occupied molecular orbit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea4d8fd06cb64359b5c6206be31ac108
Publikováno v:
Physical chemistry chemical physics : PCCP. 13(43)
Developing a mathematical approach to the local hard/soft acid/base principle requires an unambiguous definition for the local hardness. One such quantity, which has aroused significant interest in recent years, is the unconstrained local hardness. K
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df50bd1f5f5522b9a512058a1e1c61c3
https://pubmed.ncbi.nlm.nih.gov/21984043
https://pubmed.ncbi.nlm.nih.gov/21984043
Autor:
Nataly Rabi, Paula Jaramillo, Patricio Fuentealba, Christophe Morell, Carlos Cárdenas, Paul W. Ayers
Publikováno v:
The journal of physical chemistry. A. 113(30)
The second-order response of the electron density with respect to changes in electron number, known as the dual descriptor, has been established as a key reactivity indicator for reactions like pericyclic reactions, where reagents accept and donate e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::554cde0571ab0a06c506c27f1e857b5b
https://pubmed.ncbi.nlm.nih.gov/19580251
https://pubmed.ncbi.nlm.nih.gov/19580251
Autor:
Carlos CaÌrdenas, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo, Patricio Fuentealba
Publikováno v:
Journal of Physical Chemistry A; Jul2009, Vol. 113 Issue 30, p8660-8667, 8p