First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface
Sidra Khan, Muhammad Yar, Naveen Kosar, Khurshid Ayub, Muhammad Arshad, Muhammad Nauman Zahid, Tariq Mahmood
Topics & Concepts
ChemistryPhysisorptionSarinNerve agentTabunvan der Waals forceIntramolecular forceNatural bond orbitalHOMO/LUMOComputational chemistryAdsorptionStereochemistryPhysical chemistryOrganic chemistryMoleculeDensity functional theoryEnzymeAcetylcholinesteraseGraphene research and applicationsBoron and Carbon Nanomaterials Research2D Materials and Applications