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- W3148975225 abstract "The electronic excited states structure and their processes determine the optoelectronic properties for conjugated organic molecules and polymers: According to Kasha's rule, the ordering of the lowest-lying excited states determines whether a molecule or material can emit light or not; the luminescence quantum efficiency stems from the competition between the radiative and the non-radiative transition determines the light-emitting efficiency, the latter being dictated by non-adiabatic coupling(electron-phonon interaction); charge carrier transport is determined by the scattering/relaxation of electron distribution function with vibrations or impurities or disorders. In this review, we summarized the advances in theoretical methodology development towards quantitative prediction of the optoelectronic properties for organic materials, including the quantum chemistry density matrix renormalization group theory for the excited state structure in conjugated chains, and the multi-mode mixing non-radiative decay formalism for light-emitting efficiency. The methods have been applied to the prediction of optoelectronic properties of organic functional materials and molecular design." @default.
- W3148975225 created "2021-04-13" @default.
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- W3148975225 date "2013-01-01" @default.
- W3148975225 modified "2023-09-24" @default.
- W3148975225 title "Computational methodologies for the electronic excited states structure and processes for organic optoelectronic materials" @default.
- W3148975225 hasPublicationYear "2013" @default.
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