Computational design and molecular modeling of the interaction of nicotinic acid hydrazide nickel-based complexes with H₂S gas

Chemically effect of small molecules (X = CF3, COOH, NH2, NO2) functionalized covalent organic framework (X–COF) as sensors for glyphosate: A computational study

Structural elucidation, DFT study, molecular docking, and biological studies of ruthenium polypyridyl mercaptopurine complexes

Synthesis of Thiamine HCl–Metal Complex of Zn(II) Ion and the Structural Elucidation Using Single Crystal X-Ray Crystallography (SCXRD), Density Functional Theory (DFT) and Biological Studies

Single-crystal X-ray, spectroscopy, quantum chemical calculations, and molecular docking investigation of ruthenium (II) polypyridyl complexes of curcumin as a potential chemotherapy drug in the treatment of malignant glioblastoma (GBM)

Ruthenium Polypyridyl Complexes with Hydroxypyridine: Experimental, DFT Studies, and In Silico Antitubercular Activity Investigation