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First Principles Design of Anthraquinone Derivatives in Redox Flow Batteries

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Figure

Figure 1.  Scheme of the computational process for 9,10-anthraquinone derivatives’ solubility
Table 1. Detailed lattice parameters of DHANTQ02, KAPNIZ and BOSMUS before and after structural relaxation; their structures are shown in Figure 2
Figure  4. Structures of 1,5-DHAQ (1,5-dihydroxyanthraquinone), 1,8-DHAQ (1,8-dihydroxyanthraquinone) and 2,6-DHAQ (2,6-dihydroxyanthraquinone)
Table 3. Detailed calculated results of 1,5-DHAQ, 1,8-DHAQ and 2,6-DHAQ.   1,5-DHAQ
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