In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, […]
In this work, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of some corticosteroid drugs (clobetasol, beclometasone, prednisolone, and methylprednisolone) on the surface of C60 nano-fullerene using density functional theory (DFT) at B3LYP/6-31G (d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, energy gap, adsorption […]
