DFT and TD-DFT calculations for electronic, magnetic, and optical characteristics of the 3d transition metal complexes for hexaazabipyH2
H.M. Badran, Kh.M. Eid, H.O. Al-Nadary, H.Y. Ammar
Topics & Concepts
ChemistryAtom (system on chip)Magnetic momentTransition metalHOMO/LUMOBand gapDensity functional theorySemiconductorMetalMoleculeBinding energyMolecular physicsComputational chemistryAtomic physicsCondensed matter physicsOptoelectronicsPhysicsBiochemistryComputer scienceCatalysisOrganic chemistryEmbedded systemMagnetism in coordination complexesMetal complexes synthesis and propertiesOrganic and Molecular Conductors Research