Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Sandra Rabi"'
Publikováno v:
Structural Chemistry. 28:1501-1511
The mechanisms of human soluble epoxide hydrolase (sEH) and the corresponding epoxide hydrolase enzyme from Mycobacterium tuberculosis (EHB) are studied computationally, using the quantum mechanics/molecular mechanics (QM/MM) method. To do this, we m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f705997b28e09c1a3ea6979d34467cf
https://doi.org/10.1007/s11224-017-0982-3
https://doi.org/10.1007/s11224-017-0982-3
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