Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect

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

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

Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight

Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen

DFT analysis of furan-based covalent organic framework as electrode materials for lithium and calcium ion batteries