2022
DOI: 10.1039/d1ra08795a
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Accurate predictions of the electronic excited states of BODIPY based dye sensitizers using spin-component-scaled double-hybrid functionals: a TD-DFT benchmark study

Abstract: The excitation energies of 13 BODIPY dye sensitizers are benchmarked by means of TD-DFT, using 36 functionals. Spin-component-scaled double-hybrid (DSD) functionals are found to show the best performance.

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Cited by 23 publications
(37 citation statements)
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References 150 publications
(181 reference statements)
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“…This approximation does not alter the electronic structure and spectra of these highly conjugated systems, and is a valid strategy used in order to reduce the computational cost. 44,107–109 The purpose of the long hydrophobic linear alkyl side chains is to prevent dye recombination with the semiconducting oxide electrode in operational electrochemical cell devices.…”
Section: Resultsmentioning
confidence: 99%
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“…This approximation does not alter the electronic structure and spectra of these highly conjugated systems, and is a valid strategy used in order to reduce the computational cost. 44,107–109 The purpose of the long hydrophobic linear alkyl side chains is to prevent dye recombination with the semiconducting oxide electrode in operational electrochemical cell devices.…”
Section: Resultsmentioning
confidence: 99%
“…The resolution-of-the-identity (RI) approximation and the multi-grid approach were used in all calculations, as described in detail in our recent study. 44…”
Section: Methodsmentioning
confidence: 99%
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