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DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses

Mustafa M. Kadhim, Ibraheem Waleed, Zainab Talib Abed, Safa K. Hachim, Sallal A.H. Abdullaha, Ahmed Mahdi Rheima

2022Computational and Theoretical Chemistry12 citationsDOI

Topics & Concepts

ChemistryPhysisorptionFullereneDensity functional theoryAdsorptionHOMO/LUMONatural bond orbitalAcroleinDopingMoleculePhysical chemistryComputational chemistryAnalytical Chemistry (journal)Organic chemistryMaterials scienceCatalysisOptoelectronicsFullerene Chemistry and ApplicationsGraphene research and applicationsCarbon Nanotubes in Composites
DFT investigation for the adsorption of acrolein onto the surface of pristine and doped C70: NBO and QTAIM analyses | Litcius