Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic Spectra.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00520
Abstract: Local hybrid functionals are evaluated in linear-response TDDFT computations for a broad range of excited-state properties including excited-state structures, fluorescence and phosphorescence energies and the vibronic shape of absorption and phosphorescence spectra. Computation of such… read more here.
Keywords: excited state; phosphorescence; hybrid functionals; vibronic spectra ... See more keywords
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission Chromophores.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00699
Abstract: Chromophores suitable for singlet fission need to meet specific requirements regarding the relative energies of their S0, S1, and T1 (and T2) electronic states. Accurate quantum-chemical computations of the corresponding energy differences are thus highly… read more here.
Keywords: singlet fission; fission; hybrid functionals; tddft ... See more keywords