Molecular modelling of Al24N24 nanocage for the chemical sensing of phosgene and mustard chemical warfare agents: First theoretical framework
Hafiz Ali Rizwan, Muhammad Usman Khan, Abdul Hamid, Junaid Yaqoob, Riaz Hussain, Saeed Ahmed, Manawwer Alam
Topics & Concepts
PhosgeneChemistryNatural bond orbitalMolecular orbitalCovalent bondAdsorptionNanocagesHeteroatomComputational chemistryDensity functional theoryMoleculePhotochemistryOrganic chemistryRing (chemistry)CatalysisEnergetic Materials and CombustionBoron and Carbon Nanomaterials ResearchMXene and MAX Phase Materials