Conformational analysis and quantum descriptors of two new imidazole derivatives by experimental, DFT, AIM, molecular do...
Published in Heliyon
Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry; DFT; Imidazole; MEP; QTAIM; Docking.
Development and validation of QSPR models for corrosion inhibition of carbon steel by some pyridazine derivatives in aci...
Published in Heliyon
Materials chemistry, Theoretical chemistry, Corrosion inhibition; DFT calculations; Principal components analysis; Partial least squares regression; Principal component regression; Artificial neural networks; Cross validation
Synthesis, spectral analysis, molecular docking and DFT studies of 3-(2, 6-dichlorophenyl)-acrylamide and its dimer thro...
Published in Heliyon
Organic chemistry, Theoretical chemistry, Hydroxamic acid; HOMO-LUMO; NLO; QTAIM; Molecular docking.
A simple Cu(II) complex of phenolic oxime: synthesis, crystal structure, supramolecular interactions, DFT calculation an...
Published in Heliyon
Inorganic chemistry; Theoretical chemistry, Saloxime based Cu(II) complex; Synthesis and crystal structure determination; Supramolecular interaction; UV-Vis spectral studies; TD-DFT/B3LYP calculations; Catecholase activity study.
In silico design and evaluation of novel 5-fluorouracil analogues as potential anticancer agents
Published in Heliyon
Pharmaceutical Chemistry, Theoretical Chemistry, 5-fluorouracil; Thymidylate synthase; Energy Optimization; Docking; ADME.
Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesiz...
Published in Heliyon
In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2'-substituted triclosan derivatives through a hybrid of the GA-MLR method. The model was found to have excellent statistical parameters (R2 = ...
Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO...
Published in Heliyon
Analytical chemistry, Organic chemistry, Theoretical chemistry, DFT; NBO; MEP; TD-DFT; Docking.
Theoretical study of internal rotational barriers of electrons donating and electrons withdrawing groups in aromatic com...
Published in Heliyon
The presence of internal rotation in sigma bonds is essential for conformational analysis of organic molecules and its understanding is of great relevance in chemistry, as well as in several other areas. However, for aromatic compounds that have substituent groups, withdrawers or donors of electron, there are no data in the literature to explain th...
Effects of SF6 decomposition components and concentrations on the discharge faults and insulation defects in GIS equipme...
...Published in Scientific Reports
Gas-insulated switchgear (GIS) is widely used across multiple electric stages and different power grid levels. However, the threat from several inevitable faults in the GIS system surrounds us for the safety of electricity use. In order to improve the evaluation ability of GIS system safety, we propose an efficient strategy by using machine learnin...
Computational mechanistic study of the unimolecular dissociation of ethyl hydroperoxide and its bimolecular reactions wi...
Published in Scientific Reports
A detailed computational study of the atmospheric reaction of the simplest Criegee intermediate CH2OO with methane has been performed using the density functional theory (DFT) method and high-level calculations. Solvation models were utilized to address the effect of water molecules on prominent reaction steps and their associated energies. The str...
