Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems
Chioma G. Apebende, Goodness J. Ogunwale, Hitler Louis, Innocent Benjamin, Michael T. Kadiri, Aniekan E. Owen, Amanda‐Lee E. Manicum
Topics & Concepts
Density functional theoryFullerenePhysisorptionHOMO/LUMODopingMaterials scienceAdsorptionReactivity (psychology)Binding energyMetalBand gapNanomedicineComputational chemistryPhysical chemistryNanotechnologyChemistryOrganic chemistryMoleculeNanoparticleAtomic physicsPhysicsMedicineAlternative medicinePathologyOptoelectronicsMetallurgyFullerene Chemistry and ApplicationsBoron and Carbon Nanomaterials ResearchGraphene research and applications