A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage
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DOI: 10.1016/j.apsusc.2018.11.005
Abstract: Abstract Density functional theory (DFT), quantum theory of atom in molecule (QTAIM), and natural bond orbital (NBO) have been performed for geometry optimization, binding energy, electronic properties, and adsorption of drug isoniazid (INH) on the… read more here.
Keywords: doped mgonc; drug; mgo nanocage; electronic properties ... See more keywords