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Electronic structure, physico-chemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods

Materials ScienceEngineeringNatural SciencesWb97xd MethodsOrganic ChemistryComputational ChemistryChemistryQuantum ChemistryMolecule-based MaterialElectronic StructureSpectra-structure CorrelationLinear Chain Compound