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. 2024 Sep 12;15:8001. doi: 10.1038/s41467-024-52368-5

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© The Author(s) 2024

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 4 — We use Cd₃₈Se₃₈-ZnPc-32(NH₂CH₃) (left), Cd₃₈Se₃₈-ZnPc-DPA-32(NH₂CH₃) (middle) and Cd₃₃Se₃₃/Zn₉₃S₉₃-2(ZnPc) (right) as a prototypical examples. We show the result for the absorption spectrum by varying the length of the short-time dynamics dipole signals between 500 and 5000 time steps. The reference RT-TDDFT absorption spectrum was simulated with in total 20,000 time steps. For details regarding the input frequencies, the reader is referred to Supplementary Tables 2–5. Intensity was abbreviated with Int.