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.
Published in Heliyon
Pharmaceutical Chemistry, Theoretical Chemistry, 5-fluorouracil; Thymidylate synthase; Energy Optimization; Docking; ADME.
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 = ...
Published in Heliyon
Analytical chemistry, Organic chemistry, Theoretical chemistry, DFT; NBO; MEP; TD-DFT; Docking.
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...
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...
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...
Published in Heliyon
Pharmaceutical chemistry, Theoretical chemistry, Multicomponent reactions (MCRs); nsp3 of CHIKV; Docking; DFT study; MD simulations.
Published in Scientific Reports
The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine stat...
Published in Heliyon
Molecular physics; Quantum mechanics; Theoretical chemistry; DFT; FTIR; ADMET; Hirshfeld surface; Docking studies.
