Outside Front Cover: Reaction Discovery in Porous Materials Using Periodic Nanoreactor Molecular Dynamics (Angew. Chem. Int. Ed. 6/2026)

Periodic ab initio nanoreactor molecular dynamics is used to agnostically investigate the reaction network of selective catalytic reduction converting nitrogen oxide via copper-exchanged chabazite zeolites. Autonomous reaction discovery revealed established as well as previously unreported pathways, including a water-assisted N2 formation and a novel radical-driven route to N2O. Free energy barriers were computed for the explored mechanism including phononic contributions. More in the Research Article (e14074), Jan Meisner and co-workers.