40 citations · 141 across the 15 of their papers we have counts for
9 papers · 1 filter
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous Solids
Hari Haran Sudhakar, Alessandra Serva, Rocio Semino
Many natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens…
Systematic Study of Machine Learning Classification Algorithms of Zeolitic Imidazolate Framework Polymorphs
Emilio Méndez, Léna Triestram, Dune André +2
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like t…
Reactive Coarse Grained Force Field for Metal-Organic Frameworks applied to Modeling ZIF-8 Self-Assembly
Sangita Mondal, Cecilia M. S. Alvares, Rocio Semino
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven…
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
Sahar Andarzi Gargari, Emilio Méndez, Rocio Semino
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechani…
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…
Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8
Cecilia M. S. Alvares, Rocio Semino
Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs remains largely unexplored. One of the main reasons for this is the l…
Microscopic Mechanism of the Thermal Amorphization of ZIF-4 and Melting of ZIF-zni Revealed via Molecular Dynamics and Machine Learning Techniques
Emilio Mendez, Rocio Semino
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(CH$…
Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat
Benjamin A. Helfrecht, Giovanni Pireddu, Rocio Semino +2
Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of distinct siliceous networks can be generated by computer-aided…
A New Kind of Atlas of Zeolite Building Blocks
Benjamin A. Helfrecht, Rocio Semino, Giovanni Pireddu +2
We have analysed structural motifs in the Deem database of hypothetical zeolites, to investigate whether the structural diversity found in this database can be well-represented by…