| 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 | 107 | 2017 |
| Note: Heterogeneous ice nucleation on silver-iodide-like surfaces G Fraux, JPK Doye The Journal of chemical physics 141 (21), 2014 | 94 | 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 | 89 | 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 | 77 | 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 | 58 | 2021 |
| 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 | 57 | 2018 |
| 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 | 55 | 2018 |
| 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 | 48 | 2020 |
| Recent advances in the computational chemistry of soft porous crystals G Fraux, FX Coudert Chemical Communications 53 (53), 7211-7221, 2017 | 47 | 2017 |
| 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 | 39 | 2022 |
| 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 | 38 | 2021 |
| 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 | 36 | 2023 |
| 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 | 33 | 2019 |
| Structure and dynamics of water confined in imogolite nanotubes L Scalfi, G Fraux, A Boutin, FX Coudert Langmuir 34 (23), 6748-6756, 2018 | 31 | 2018 |
| Chemiscope: interactive structure-property explorer for materials and molecules G Fraux, R Cersonsky, M Ceriotti | 30 | 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 | 27 | 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 | 21 | 2019 |
| 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 | 14 | 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 | 13 | 2023 |
| i-PI 3.0: a flexible, efficient framework for advanced atomistic simulations Y Litman, V Kapil, YMY Feldman, D Tisi, T Begušić, K Fidanyan, G Fraux, ... arXiv preprint arXiv:2405.15224, 2024 | 8 | 2024 |
François-Xavier CoudertChimie ParisTech, CNRS / PSL University, FranceBestätigte E-Mail-Adresse bei chimieparistech.psl.eu
