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cond-mat.mtrl-sci2026
Partially reactive force field for the UiO-66 metal-organic framework
Akanksha Nawani, Rocio Semino
UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its st…
cond-mat.mtrl-sci2026
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
Emilio Méndez, Rocio Semino
Zn(imidazolate) metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have inves…