Outside Front Cover: Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision‐Driven and Liquid‐Assisted Reactivity (Angew. Chem. Int. Ed. 50/2025)

Mechanical activation in ball-milling mechanochemistry remains experimentally elusive, prompting the theoretical exploration in the Research Article (e202505263) by Ivan Halasz, Ana-Sunčana Smith, and co-workers. Using molecular simulations, mechanochemical impacts under neat and liquid-assisted grinding are modelled, capturing how kinetic energy from the impact drives crystal fragmentation into atoms, ions, and ion pairs, triggering product formation and agglomeration. It is shown that minimal liquid promotes reactivity, while excess stabilizes reactants. This framework enables rational optimization of catalysts and reaction conditions.