Rahim Bazvand
Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran.
[ 1 ] - Adsorption of Metronidazole drug on the surface of nano fullerene C60 doped with Si, B and Al: A DFT study
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, gap energy, adsorption ener...
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