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Cluster-Based Approach Utilizing Optimally Tuned TD-DFT to Calculate Absorption Spectra of Organic Semiconductor Thin Films.
J Chem Theory Comput. 2023 Dec 26;19(24):9369-9387. doi: 10.1021/acs.jctc.3c01107. Epub 2023 Dec 10.
J Chem Theory Comput. 2023.
PMID: 38073092
Adsorption Structures Affecting the Electronic Properties and Photoinduced Charge Transfer at Perylene-Based Molecular Interfaces.
Wirsing S, Hänsel M, Craciunescu L, Belova V, Schreiber F, Broch K, Engels B, Tegeder P.
Wirsing S, et al.
Chem Asian J. 2023 Sep 1;18(17):e202300386. doi: 10.1002/asia.202300386. Epub 2023 Jul 24.
Chem Asian J. 2023.
PMID: 37428120
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Accurate Polarization-Resolved Absorption Spectra of Organic Semiconductor Thin Films Using First-Principles Quantum-Chemical Methods: Pentacene as a Case Study.
Craciunescu L, Wirsing S, Hammer S, Broch K, Dreuw A, Fantuzzi F, Sivanesan V, Tegeder P, Engels B.
Craciunescu L, et al. Among authors: wirsing s.
J Phys Chem Lett. 2022 Apr 28;13(16):3726-3731. doi: 10.1021/acs.jpclett.2c00573. Epub 2022 Apr 20.
J Phys Chem Lett. 2022.
PMID: 35442698
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Geometry relaxation-mediated localization and delocalization of excitons in organic semiconductors: A quantum chemical study.
Deutsch M, Wirsing S, Kaiser D, Fink RF, Tegeder P, Engels B.
Deutsch M, et al. Among authors: wirsing s.
J Chem Phys. 2020 Dec 14;153(22):224104. doi: 10.1063/5.0028943.
J Chem Phys. 2020.
PMID: 33317307
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Methylbismuth: an organometallic bismuthinidene biradical.
Mukhopadhyay DP, Schleier D, Wirsing S, Ramler J, Kaiser D, Reusch E, Hemberger P, Preitschopf T, Krummenacher I, Engels B, Fischer I, Lichtenberg C.
Mukhopadhyay DP, et al. Among authors: wirsing s.
Chem Sci. 2020 Jun 3;11(29):7562-7568. doi: 10.1039/d0sc02410d. eCollection 2020 Aug 7.
Chem Sci. 2020.
PMID: 32874526
Free PMC article.
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