40 citations · 141 across the 15 of their papers we have counts for
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cond-mat.mtrl-sci2023★ 7 cited
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…
cond-mat.mtrl-sci2023★ 8 cited
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$…
physics.chem-ph2023★ 13 cited
Coarse Grained modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force Fields
Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino
In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describ…