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Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study

Mohsen Doust Mohammadi, Hewa Y. Abdullah

2020Theoretical Chemistry Accounts38 citationsDOI

Topics & Concepts

Density functional theoryNatural bond orbitalNanosheetAtoms in moleculesBoron nitrideComputational chemistryAdsorptionMoleculeIntermolecular forceMaterials scienceChemical physicsvan der Waals forceBasis setChemistryNanotechnologyPhysical chemistryOrganic chemistryBoron and Carbon Nanomaterials ResearchGraphene research and applicationsFullerene Chemistry and Applications
Theoretical study of the adsorption of amantadine on pristine, Al-, Ga-, P-, and As-doped boron nitride nanosheets: a PBC-DFT, NBO, and QTAIM study | Litcius