Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study
Hasnain Sajid, Sidra Khan, Khurshid Ayub, Tariq Mahmood
Topics & Concepts
AdsorptionIntermolecular forceNon-covalent interactionsDensity functional theoryCounterpoiseChemistryChemical physicsDispersion (optics)Computational chemistryHOMO/LUMOSteric effectsMoleculeHydrogen bondPhysical chemistryOrganic chemistryBasis setPhysicsOpticsCholinesterase and Neurodegenerative DiseasesCarbon and Quantum Dots ApplicationsPesticide Exposure and Toxicity