Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3341-9
Abstract: The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that a reasonable agreement between the calculated and experimental… read more here.
Keywords: cis; exciplexes aromatic; fluorescence; fluorescence 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
Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00750
Abstract: Time-dependent density-functional theory (TDDFT) is widely used for calculating electron excitations in clusters and large molecules. For optical excitations, TDDFT is customarily applied in two distinct approaches: transition-based linear-response TDDFT (LR-TDDFT) and the real-time formalism… read more here.
Keywords: time evolution; time; tddft calculations; fourier transform ... See more keywords
Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.9b00209
Abstract: Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex systems. Linear-Response… read more here.
Keywords: real time; time propagation; density; exciton coupling ... See more keywords
Benchmark Study on Phosphorescence Energies of Anthraquinone Compounds: Comparison between TDDFT and UDFT
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DOI: 10.3390/molecules28073257
Abstract: Phosphorescent material is widely used in light-emitting devices and in the monitoring of cell phenomena. Anthraquinone compounds (AQs), as important phosphorescent materials, have potential applications as emitters for highly efficient organic light-emitting diodes (OLEDs). Therefore,… read more here.
Keywords: phosphorescence; tddft; phosphorescence energy; anthraquinone compounds ... See more keywords