First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery

Molecular modeling investigation of adsorption of Zolinza drug on surfaces of the B12N12 and Al12N12 nanocages

Enhanced anodic performance of CTF0 monolayer for Li-ion batteries through F and Si co-doping: A DFT insight

A DFT-based design of B/N/P-co-doped oxo-triarylmethyl as a robust anode material for magnesium-ion batteries

Chitosan-based adsorptive membrane modified by carboxymethyl cellulose for heavy metal ion adsorption: Experimental and density functional theory investigations

A DFT modeling of 4-cyclohexene-1,3-dione embedded in covalent triazine framework as a stable anode material for Li-ion batteries