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Sorbonne Université, CNRS, Physico-chimie des Electrolytes et Nanosystèmes Interfaciaux, PHENIX, F-75005, Paris, France
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Polymorph selection in metal-organic frameworks happens surprisingly early, starting at the pre-nucleation cluster stage.
Unlock faster MOF simulations: a new reactive coarse-grained force field learns connectivity on the fly, enabling efficient modeling of self-assembly without pre-defined bonds.
