Title : The computational quantum mechanical study of sulfamide drug adsorption onto X12Y12 fullerene-like nanocages: detailed DFT and QTAIM investigations.

Pub. Date : 2021 Sep

PMID : 32662325






2 Functional Relationships(s)
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1 Upon the sulfamide drug adsorption onto the stated nanocages, the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were significantly changed, resulting in a decrease in the values of bandgap (E g) that caused enhance in their electrical conductivity. fusarubin ras homolog family member G Homo sapiens
2 Finally, The QTAIM analysis was investigated for both types of structural aspects and electronic properties (such as rho, " " ^"2" rho, G(r), V (r) and H(r)) associated with adsorption of sulfamide molecule on the stated nanocages. fusarubin ras homolog family member G Homo sapiens