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Dye-semiconductor assemblies are very versatile visible light photocatalysts in terms of tunability by tweaking either dye molecules or semiconductor materials. Here, we adopted a strategy of molecular inverse design of alizarin red S (ARS) to identify the blueprint underlying the superior photocatalytic activity of ARS-TiO2 assembly. We discovered that the substituted -OH groups of anthraquinone provide visible light absorption and binding sites. Importantly, the molecular features of 1,2-dihydroxyanthraquinone (1,2-DHA) contributes mo
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