DFT study of the intrinsic electronic, optical, NBO, transport, and thermodynamic properties of 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN)
Pierre Ferdinand Bissi Nyandou, P. Noudem, C. D. D. Mveme, D. Fouejio, S. S. Zekeng
Topics & Concepts
Density functional theoryMaterials scienceHOMO/LUMOAbsorption (acoustics)MoleculeBand gapComputational chemistryOptoelectronicsChemistryOrganic chemistryComposite materialNonlinear Optical Materials ResearchOrganic Light-Emitting Diodes ResearchPhotochemistry and Electron Transfer Studies