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NBN- and BNB-Phenalenyls: the Yin and Yang of Heteroatom-doped π Systems.
Chemistry. 2024 May 14;30(27):e202400320. doi: 10.1002/chem.202400320. Epub 2024 Mar 19.
Chemistry. 2024.
PMID: 38426580
Either Accurate Singlet-Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters.
Froitzheim T, Grimme S, Mewes JM.
Froitzheim T, et al.
J Chem Theory Comput. 2022 Dec 13;18(12):7702-7713. doi: 10.1021/acs.jctc.2c00905. Epub 2022 Nov 21.
J Chem Theory Comput. 2022.
PMID: 36409831
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