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Molecular folding governs switchable singlet oxygen photoproduction in porphyrin-decorated bistable rotaxanes.
Commun Chem. 2024 Aug 7;7(1):171. doi: 10.1038/s42004-024-01247-7.
Commun Chem. 2024.
PMID: 39112693
Free PMC article.
High-throughput screening of spin states for transition metal complexes with spin-polarized extended tight-binding methods.
Neugebauer H, Bädorf B, Ehlert S, Hansen A, Grimme S.
Neugebauer H, et al. Among authors: badorf b.
J Comput Chem. 2023 Oct 15;44(27):2120-2129. doi: 10.1002/jcc.27185. Epub 2023 Jul 4.
J Comput Chem. 2023.
PMID: 37401535
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