Probing hydrogen–nitrogen chemistry: A theoretical study of important reactions in NxHy, HCN and HNCO oxidation
Yang Li, S. Mani Sarathy
Topics & Concepts
Isocyanic acidChemistryThermochemistryCombustionHydrogen atom abstractionHydrogen cyanideQuantum chemistryComputational chemistryIsomerizationCoupled clusterBasis setBond-dissociation energyElementary reactionPhysical chemistryPhotochemistryHydrogenDissociation (chemistry)Reaction mechanismMoleculeKineticsDensity functional theoryOrganic chemistryCatalysisPhysicsQuantum mechanicsAtmospheric chemistry and aerosolsAdvanced Chemical Physics StudiesCatalytic Processes in Materials Science