Guillaume Fraux
Guillaume Fraux
Post-doctoral researcher at EPFL, Institute of Materials
Verified email at - Homepage
Cited by
Cited by
Forced intrusion of water and aqueous solutions in microporous materials: from fundamental thermodynamics to energy storage devices
G Fraux, FX Coudert, A Boutin, AH Fuchs
Chemical Society Reviews 46 (23), 7421-7437, 2017
Note: Heterogeneous ice nucleation on silver-iodide-like surfaces
G Fraux, JPK Doye
The Journal of chemical physics 141 (21), 2014
Computational chemistry methods for nanoporous materials
JD Evans, G Fraux, R Gaillac, D Kohen, F Trousselet, JM Vanson, ...
Chemistry of Materials 29 (1), 199-212, 2016
Ab initio derived force fields for zeolitic imidazolate frameworks: MOF-FF for ZIFs
JP Dürholt, G Fraux, FX Coudert, R Schmid
Journal of Chemical Theory and Computation 15 (4), 2420-2432, 2019
Efficient implementation of atom-density representations
F Musil, M Veit, A Goscinski, G Fraux, MJ Willatt, M Stricker, T Junge, ...
The Journal of Chemical Physics 154 (11), 2021
Impacts of the Imidazolate Linker Substitution (CH3, Cl, or Br) on the Structural and Adsorptive Properties of ZIF-8
G Chaplais, G Fraux, JL Paillaud, C Marichal, H Nouali, AH Fuchs, ...
The Journal of Physical Chemistry C 122 (47), 26945-26955, 2018
On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior
G Fraux, A Boutin, AH Fuchs, FX Coudert
Adsorption 24, 233-241, 2018
Recent advances in the computational chemistry of soft porous crystals
G Fraux, FX Coudert
Chemical Communications 53 (53), 7211-7221, 2017
Structure-property maps with Kernel principal covariates regression
BA Helfrecht, RK Cersonsky, G Fraux, M Ceriotti
Machine Learning: Science and Technology 1 (4), 045021, 2020
The role of feature space in atomistic learning
A Goscinski, G Fraux, G Imbalzano, M Ceriotti
Machine Learning: Science and Technology 2 (2), 025028, 2021
Unified theory of atom-centered representations and message-passing machine-learning schemes
J Nigam, S Pozdnyakov, G Fraux, M Ceriotti
The Journal of Chemical Physics 156 (20), 2022
Structure, dynamics, and thermodynamics of intruded electrolytes in zif-8
G Fraux, A Boutin, AH Fuchs, FX Coudert
The Journal of Physical Chemistry C 123 (25), 15589-15598, 2019
Structure and dynamics of water confined in imogolite nanotubes
L Scalfi, G Fraux, A Boutin, FX Coudert
Langmuir 34 (23), 6748-6756, 2018
Chemiscope: interactive structure-property explorer for materials and molecules
G Fraux, RK Cersonsky, M Ceriotti
Journal of Open Source Software 5 (51), 2117, 2020
Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
M Basire, F Mouhat, G Fraux, A Bordage, JL Hazemann, M Louvel, ...
The Journal of chemical physics 146 (13), 2017
Modelling of framework materials at multiple scales: current practices and open questions
G Fraux, S Chibani, FX Coudert
Philosophical Transactions of the Royal Society A 377 (2149), 20180220, 2019
Modeling high-entropy transition metal alloys with alchemical compression
N Lopanitsyna, G Fraux, MA Springer, S De, M Ceriotti
Physical Review Materials 7 (4), 045802, 2023
Fluorescent microparticles fabricated through chemical coating of O/W emulsion droplets with a thin metallic film
GM Nocera, KB M'Barek, DG Bazzoli, G Fraux, M Bontems-Van Heijenoort, ...
RSC Advances 4 (23), 11564-11568, 2014
scikit-matter: A suite of generalisable machine learning methods born out of chemistry and materials science
A Goscinski, VP Principe, G Fraux, S Kliavinek, BA Helfrecht, P Loche, ...
Open Research Europe 3, 2023
Surface segregation in high-entropy alloys from alchemical machine learning
A Mazitov, MA Springer, N Lopanitsyna, G Fraux, S De, M Ceriotti
Journal of Physics: Materials, 2023
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