New dual descriptor for chemical reactivity
C Morell, A Grand, A Toro-Labbé - The journal of physical …, 2005 - ACS Publications
In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The
new index is defined in terms of the variation of hardness with respect to the external …
new index is defined in terms of the variation of hardness with respect to the external …
Unraveling different reaction characteristics of alkoxy radicals in a Co (II)-activated peracetic acid system based on dynamic analysis of electron distribution
Peracetic acid (PAA)-based advanced oxidation processes (AOPs) have shown broad
application prospects in organic wastewater treatment. Alkoxy radicals including CH3COO• …
application prospects in organic wastewater treatment. Alkoxy radicals including CH3COO• …
The adsorption mechanism of heavy metals from coal combustion by modified kaolin: Experimental and theoretical studies
Z Zhong, J Li, Y Ma, Y Yang - Journal of Hazardous Materials, 2021 - Elsevier
Experimental and theoretical studies are combined to analyze the adsorption properties of
modified kaolin for heavy metal (Pb, Cd, Zn and Cr) from coal combustion. The results …
modified kaolin for heavy metal (Pb, Cd, Zn and Cr) from coal combustion. The results …
Synthesis of new pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-one conjugates: Molecular modelling and docking as antimicrobial agents
A series of new functionalized pyridine-thiazolidin-4-one and pyridine-pyrazole-thiazolidin-4-
one conjugates was synthesized. The DFT/B3LYP approach revealed that the synthesized …
one conjugates was synthesized. The DFT/B3LYP approach revealed that the synthesized …
Critical thoughts on computing atom condensed Fukui functions
Different procedures to obtain atom condensed Fukui functions are described. It is shown
how the resulting values may differ depending on the exact approach to atom condensed …
how the resulting values may differ depending on the exact approach to atom condensed …
Exploration of the synthesis, crystal structure, Hirshfeld surface analysis, binding properties, antibacterial activities, and molecular docking of a Schiff base nickel (II) …
A new bidentate ligand, benzyl (E)-2-(4-hydroxy-3-methoxybenzylidene) hydrazine-1-
carbodithioate (L), featuring nitrogen and sulfur donor atoms, and its Ni (II) complex (NiL 2) …
carbodithioate (L), featuring nitrogen and sulfur donor atoms, and its Ni (II) complex (NiL 2) …
Application of titanate nanotubes for photocatalytic decontamination in water: challenges and prospects
Photocatalysis is an efficient technology for water decontamination and purification.
Development of photocatalysts with high activity becomes the key to this research area. In …
Development of photocatalysts with high activity becomes the key to this research area. In …
Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory
To develop novel nanomaterial for online detection and diagnosis of insulated faults in SF 6
insulated equipment, the nickel-doped single wall carbon nanotubes (Ni-SWCNTs) are …
insulated equipment, the nickel-doped single wall carbon nanotubes (Ni-SWCNTs) are …
Synthesis, characterization, and comprehensive computational analysis of aromatic hydrazone compounds: Unveiling quantum parameters, evaluating antioxidant …
This study presents a synergistic approach encompassing experimental synthesis,
computational analysis, and antioxidant activity evaluation of two aromatic hydrazone …
computational analysis, and antioxidant activity evaluation of two aromatic hydrazone …
Multiphilic descriptor for chemical reactivity and selectivity
J Padmanabhan, R Parthasarathi… - The Journal of …, 2007 - ACS Publications
In line with the local philicity concept proposed by Chattaraj et al.(Chattaraj, PK; Maiti, B.;
Sarkar, UJ Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand …
Sarkar, UJ Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Morell, Grand …