Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: A theoretical study
Abrar U. Hassan, Sajjad Hussain Sumrra, Ghulam Mustafa, Sadaf Noreen, Asad Ali, Syeda Sara, Muhammad Imran
Topics & Concepts
Natural bond orbitalIonization energyDensity functional theoryPolarizabilityChemistryMolecular orbitalComputational chemistryHOMO/LUMOElectron affinity (data page)Polarizable continuum modelTime-dependent density functional theoryPhysical chemistryMoleculeIonizationIonOrganic chemistrySolvationNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic CompoundsSynthesis and biological activity