3 papers
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…
physics.chem-ph2025
Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics Study
MarÃa del Mar Cammarata, R. MartÃn Negri, Rocio Semino
Additives are essential to enhance or modify the properties of plastics for target applications. However, finding appropriate additives may be challenging, since we lack knowledge…