Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence
2020 ◽
Vol 22
(28)
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pp. 16387-16399
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Keyword(s):
Td Dft
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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.
2021 ◽
2020 ◽
Vol 20
(11)
◽
pp. 7191-7195
2020 ◽
Vol 20
(8)
◽
pp. 5070-5074
2020 ◽
Vol 20
(11)
◽
pp. 7196-7200
2020 ◽
2021 ◽
Vol 9
(9)
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pp. 3324-3333
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2018 ◽
Vol 83
(23)
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pp. 14431-14442
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