40 citations · 141 across the 15 of their papers we have counts for
3 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…