390 citations
- Sorbonne UniversitéFR49 papers
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- Réseau sur le Stockage Electrochimique de l'énergieFR11 papers
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- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR9 papers
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Showing 2023 · physics.chem-phShow all
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physics.chem-ph2023★ 8 cited
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions
Jeongmi Kim, Luc Belloni, Benjamin Rotenberg
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical sim…
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…