An automated quantum chemistry-driven, experimental characterization for high PCE donor–π–acceptor NIR molecular dyes

Digital Discovery, 2023, 2,1269-1288
DOI: 10.1039/D3DD00023K, Paper
Open Access Open Access
Creative Commons Licence  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Taylor J. Santaloci, William E. Meador, Austin M. Wallace, E. Michael Valencia, Blake N. Rogers, Jared H. Delcamp, Ryan C. Fortenberry
A readily accessible dye molecule with potential properties well-beyond the state-of-the-art for dye-sensitized solar cells is realized from extensive quantum chemical characterization of nearly 8000 stochastically-derived novel molecules.
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