Theoretical investigations of functionalization of graphene and ZnO monolayers with mercaptopurine at aqueous media: A dispersion-corrected DFT calculations and molecular dynamic simulations
Azadeh Aghahosseini, Ladan Edjlali, Saeed Jamehbozorgi, Mahyar Rezvani, Elnaz Ghasemi
Topics & Concepts
GrapheneDensity functional theoryMonolayerAdsorptionMaterials scienceChemical physicsComputational chemistryMoleculeMercaptopurineDispersion (optics)Molecular dynamicsSubstrate (aquarium)NanotechnologyChemistryPhysical chemistryOrganic chemistryInternal medicineMedicineOceanographyGeologyOpticsPhysicsNanomaterials for catalytic reactionsGraphene research and applicationsAdvanced biosensing and bioanalysis techniques