Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 28(22), p. 16387-16399, 2020
DOI: 10.1039/d0cp02409k
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Finding the optimal exchange-correlation functional to describe the excited state properties of push-pull organic dyes designed for thermally activated delayed fluorescence
Journal article published in 2020 by
Tom Cardeynaels 
,
Simon Paredis,
Jasper Deckers ,
Sonny Brebels,
Wouter Maes ,
Dirk Vanderzande ,
Benoît R. Champagne
,
Simon Paredis,
Jasper Deckers ,
Sonny Brebels,
Wouter Maes ,
Dirk Vanderzande ,
Benoît R. Champagne
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Abstract
In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.