DFT study of free radical scavenging mechanisms in UiO-66-(OH)2 and UiO-66-NH2 MOFs

, in agreement with DFT predictions and confirming the antioxidative benefit of hydroxyl functionalization. This study proposes a combined DFT and experimental screening workflow for radical scavengers, offering an efficient and economical approach to rapidly identify novel MOF-based radioprotective radical scavengers.