Electrochemical and theoretical investigation for some pyrazolone derivatives as inhibitors for the corrosion of C-steel in 0.5 M hydrochloric acid

Lower rim thiacalixarenes derivatives incorporating multiple coordinating carbonyl groups: Synthesis, characterization, ion-responsive ability and DFT computational analysis

The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

Insights into different toxic molecular gases on the Fe-dimer anchored at C2N monolayer as potential sorbents and gas sensors: A theoretical approach

Design, synthesis, molecular docking, ADMET studies, and biological activity evaluation of new 2-({[3-aryl-1,2,4-oxadiazol-5-yl)methyl]thio}-1H-benzimidazoles and 6-amino-6-aryl-5,6-dihydro[1,6,2,4]oxathiadiazocino[4,5-a]benzimidazol-3(2H)-ones