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Testing Reactivity Descriptors for the Electrocatalytic Activity of OPG Hybrid Electrodes Modified with Iron Macrocyclic Complexes and MWCNTs for the Oxidation of Reduced Glutathione in Basic Medium
(Springer Nature, 2019)
In this work we have tested the Fe(III)/(II) redox potential of the catalysts as a reactivity descriptors of iron macrocyclic complexes (FeN4) adsorbed on multi-walled carbon nanotubes (MWCNTs) and deposited on ordinary ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(Wiley, 2017)
The prediction of reactivity is one of the long-standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the ...
Multiphilic Descriptor for Chemical Reactivity and Selectivity
(2007)
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A.2003, 107, 4973) and a dual descriptor derived by Morell, Grand and Toro-Labbé, (J. Phys. Chem. ...
Local reactivity descriptors from degenerate frontier molecular orbitals
(2009)
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting ...
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
(Springer, 2015)
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights ...
Recent Advances of Fe-N-C pyrolyzed catalysts for the oxygen reduction reaction
(2020)
This review summarizes recent advances in the development of pyrolyzed M–N–C catalysts for the oxygen reduction reaction, focusing on activity, stability, and the reactivity descriptors proposed for the rational design of ...
QSAR Classification of Anticancer Heterocyclichydrazones with Reactivity Descriptors
(IGI GLOBAL, 2021-01)
In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potentanticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 ...