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The effects of Cu, Zn doped, and static electrical field on the interaction of mercaptopyridine drug with B12P12 nanocage: Insight from DFT, TD-DFT

G. Mehraein, M. Rezaei–Sameti, E. Asgary, Mohammad Aghamohammadi

2021Journal of Molecular Structure14 citationsDOI

Topics & Concepts

NanocagesNatural bond orbitalChemistryDensity functional theoryAdsorptionCovalent bondDopingComputational chemistryPhysical chemistryOrganic chemistryMaterials scienceCatalysisOptoelectronicsBoron and Carbon Nanomaterials ResearchSynthesis and Properties of Aromatic CompoundsBoron Compounds in Chemistry
The effects of Cu, Zn doped, and static electrical field on the interaction of mercaptopyridine drug with B12P12 nanocage: Insight from DFT, TD-DFT | Litcius