Wave function and molecular reactivity study of char with different edges and the chemisorption properties of nitric oxide
Xiuxia Zhang, Huixi Wu, Miao Xie, Xiaoxue Lv, Zhijun Zhou, Riyi Lin
Topics & Concepts
Density functional theoryHOMO/LUMOChemistryChemisorptionMolecular orbitalComputational chemistryMolecular orbital theoryChemical physicsZigzagElectronegativityMolecular physicsPhysical chemistryAdsorptionOrganic chemistryMoleculeGeometryMathematicsCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesMolecular Junctions and Nanostructures