Interaction of a synthetic bio-relevant drug-molecule with C24 and B12N12 fullerene: A first-principles quantum chemical investigation
A.K. Vishwkarma, Thakur Prasad Yadav, Amit Pathak, Goutam Brahmachari
Topics & Concepts
NanocagesMoleculeAdsorptionFullereneDensity functional theoryHOMO/LUMOAb initioElectronic structureChemical physicsComputational chemistryChemistryMaterials scienceNanotechnologyPhysical chemistryOrganic chemistryCatalysisFullerene Chemistry and ApplicationsBoron and Carbon Nanomaterials ResearchGraphene and Nanomaterials Applications