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. 2019 Dec 3;10:5502. doi: 10.1038/s41467-019-13505-7

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© The Author(s) 2019

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — Computational analysis. a Highest occupied molecular orbital (HOMO) topologies of the indicated semiconductor/MB at the INDO/SCI level. b Optimized geometries at the ωB97X-D/cc-pVTZ level of DFH-nT molecules studied to assess the effect of the π-backbone length. c Excited-state energies of DFH-nT/MB complexes as a function of the nT extension, computed at the INDO/SCI level. The color of each state indicates its charge-transfer (CT) character.