| Note: Heterogeneous ice nucleation on silver-iodide-like surfaces G Fraux, JPK Doye The Journal of chemical physics 141 (21), 216101, 2014 | 74 | 2014 |
| 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 | 66 | 2017 |
| 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 | 66 | 2016 |
| Recent advances in the computational chemistry of soft porous crystals G Fraux, FX Coudert Chemical Communications 53 (53), 7211-7221, 2017 | 35 | 2017 |
| 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 | 34 | 2018 |
| 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 | 33 | 2019 |
| 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 (3), 233-241, 2018 | 28 | 2018 |
| 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), 114109, 2021 | 21 | 2021 |
| Structure and dynamics of water confined in imogolite nanotubes L Scalfi, G Fraux, A Boutin, FX Coudert Langmuir 34 (23), 6748-6756, 2018 | 21 | 2018 |
| 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 | 17 | 2021 |
| 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 | 17 | 2020 |
| 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 | 15 | 2019 |
| 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), 134102, 2017 | 15 | 2017 |
| 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 | 14 | 2019 |
| Chemiscope: Interactive structure-property explorer for materials and molecules G Fraux, RK Cersonsky, M Ceriotti Journal of Open Source Software 5 (51), 2117, 2020 | 11 | 2020 |
| 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 | 11 | 2014 |
| LIBRASCAL F Musil, M Veit, T Junge, M Stricker, A Goscinki, G Fraux, M Ceriotti GitHub, https://github. com/cosmo-epfl/librascal, 2018 | 5 | 2018 |
| Unified theory of atom-centered representations and graph convolutional machine-learning schemes J Nigam, G Fraux, M Ceriotti arXiv preprint arXiv:2202.01566, 2022 | 3 | 2022 |
| DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening J Fine, M Muhoberac, G Fraux, G Chopra Journal of Chemical Information and Modeling 60 (9), 4137-4143, 2020 | 1 | 2020 |
| 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, 2022 | | 2022 |
François-Xavier CoudertChimie ParisTech, CNRS / PSL University, FranceVerified email at chimieparistech.psl.eu
