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To address the systematic band gap underestimation of the PBE functional, we further validated the band gaps of the five final candidates using the HSE06 hybrid functional (a standard approach for accurate semiconductor band gap prediction)

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Ferrous iron can catalyze the formation of hydroxyl radicals through the Fenton reaction, which initiates LPO [78]

Tap water contains minerals, chlorine, and microbesall of which are disastrous for a sensitive research compound