40 citations · 141 across the 15 of their papers we have counts for
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physics.chem-ph2024★ 7 cited
Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations
Emilio Méndez, Rocio Semino
New metal-organic frameworks (MOFs) are periodically synthesized all over the world due to the wide range of societally and environmentally relevant applications they possess. Howe…
physics.chem-ph2024★ 5 cited
Coarse grained modeling of a metal-organic framework/polymer composite and its gas adsorption at the nanoparticle level
Cecilia M. S. Alvares, Rocio Semino
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In t…
cond-mat.mtrl-sci2024★ 8 cited
Phase Diagram of ZIF-4 Computed via Well-tempered Metadynamics
Emilio Mendez, Rocio Semino
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast am…