An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters

Subnanometric Metal Clusters Subnanometric metal clusters exhibit unexpected physical and chemical properties with potential applications in (photo)catalysis, energy conversion, sensing, bio-imaging, and theranostics. In article number 2400147, María Pilar de Lara-Castells discusses fundamental concepts to understand their unique fluxional behavior in connection with conical intersections, resistance to deep oxidation, capability to make of titanium dioxide a visible photo-active material, highlighting challenges in their future through computational-theoretical modelling beyond the state-of-the-art.