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Faraday Discussions|February 18, 2010
Coarse-grained simulations of charge, current and flow in heterogeneous mediaBenjamin Rotenberg, Ignacio Pagonabarraga, Daan Frenkel
The Journal of Chemical Physics|July 3, 2025
Ions at electrochemical interfaces: From explicit to implicit molecular solvent descriptionsSwetha Nair, Guillaume Jeanmairet, Benjamin Rotenberg
The Journal of Chemical Physics|October 11, 2023
Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutionsJeongmin Kim, Luc Belloni, Benjamin Rotenberg
The Journal of Chemical Physics|December 18, 2024
Data science shows that entropy correlates with accelerated zeolite crystallization in Monte Carlo simulationsSeungbo Hong, Giovanni Pireddu, Wei Fan, et al.
The Journal of Chemical Physics|May 15, 2023
Frequency-dependent hydrodynamic finite size correction in molecular simulations reveals the long-time hydrodynamic tailLaura Scalfi, Domenico Vitali, Henrik Kiefer, et al.
Langmuir : the ACS Journal of Surfaces and Colloids|May 22, 2018
Structure and Dynamics of Water Confined in Imogolite NanotubesLaura Scalfi, Guillaume Fraux, Anne Boutin, et al.
The Journal of Chemical Physics|October 12, 2018
Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximationFederico G Pazzona, Giovanni Pireddu, Andrea Gabrieli, et al.
Digital Discovery|December 23, 2022
Ranking the synthesizability of hypothetical zeolites with the sorting hatBenjamin A Helfrecht, Giovanni Pireddu, Rocio Semino, et al.
The Journal of Chemical Physics|October 24, 2019
A new kind of atlas of zeolite building blocksBenjamin A Helfrecht, Rocio Semino, Giovanni Pireddu, et al.
Physical Chemistry Chemical Physics : PCCP|April 2, 2019
Molecular QCA embedding in microporous materialsAlberto M Pintus, Andrea Gabrieli, Federico G Pazzona, et al.
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