Accurate Modeling of Excitonic Coupling in Cyanine Dye Cy3
Mohammed I. Sorour, Kurt A. Kistler, Andrew H. Marcus, Spiridoula Matsika
Abstract
couplings and the widely used point-dipole approximation are also made. Results show that using the transition electrostatic potential is a reliable approach for generating the transition atomic charges. A high-quality set of charges, that can be used to model the Cy3 dye dimer excitonic coupling with high-accuracy and a reasonable computational cost, is obtained.
Topics & Concepts
Ab initioChemistryCoupling (piping)ExcitationCyanineDipoleTime-dependent density functional theoryMolecular physicsPopulationAtomic physicsDensity functional theoryComputational chemistryPhysicsMaterials scienceQuantum mechanicsDemographyFluorescenceSociologyMetallurgyOrganic chemistrySpectroscopy and Quantum Chemical StudiesPhotochemistry and Electron Transfer StudiesPhotoreceptor and optogenetics research