Photoinduced electron-driven proton transfer from water to an N-heterocyclic chromophore: nonadiabatic dynamics studies for pyridine–water clusters

O cluster, which is qualitatively consistent with the experimental observations. A detailed understanding of the photoinduced reaction mechanisms in complexes of N-heterocyclic chromophores with water molecules is of relevance for future systematic knowledge-based developments of optimized materials for photocatalytic water splitting with sunlight.