Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses
Sidra Khan, Hasnain Sajid, Khurshid Ayub, Tariq Mahmood
Topics & Concepts
PhysisorptionAdsorptionvan der Waals forceDensity functional theoryAtoms in moleculesChemistryNatural bond orbitalDispersion (optics)HOMO/LUMOChemical physicsBand gapLondon dispersion forceMoleculeInteraction energyComputational chemistryNanotechnologyMaterials sciencePhysical chemistryPhysicsOrganic chemistryQuantum mechanicsBoron and Carbon Nanomaterials ResearchGraphene research and applicationsCholinesterase and Neurodegenerative Diseases