Publications list (latest first)

Preprint of submited articles

  1. "Structure-Property Maps with Kernel Principal Covariates Regression"
    B. A. Helfrecht, R. K. Cersonsky, G. Fraux, and M. Ceriotti, arXiv (2020)
  2. "DUBS: A Framework for Developing Directory of Useful Benchmarking Sets for Virtual Screening"
    J. Fine, M. Muhoberac, G. Fraux, and G. Chopra, biorXiv (2020)

Published work

  1. "Chemiscope: interactive structure-property explorer for materials and molecules”
    G. Fraux, R. Cersonsky, and M. Ceriotti, Journal of Open Source Software (2020)
  2. "Structure, Dynamics, and Thermodynamics of Intruded Electrolytes in ZIF-8"
    G. Fraux, A. Boutin, A. H. Fuchs, and F.-X. Coudert, J. Phys. Chem. C 123 (25) pp. 15589-15598 (2019)
  3. "Ab initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs"
    J. P. Dürholt, G. Fraux, F.-X. Coudert and R. Schmid, J. Chem. Theory Comput. 15 (4) pp. 2420–2432 (2019)
  4. "Modelling of framework materials at multiple scales: current practices and open questions"
    G. Fraux, S. Chibani and F.-X. Coudert, Phil. Trans. R. Soc. A 377 p. 20180220 (2019)
  5. "Impacts of the Imidazolate Linker Substitution (CH3, Cl, or Br) on the Structural and Adsorptive Properties of ZIF-8"
    G. Chaplais, G. Fraux, J.-L. Paillaud, C. Marichal, H. Nouali, A. H. Fuchs, F.-X. Coudert, J. Patarin, The Journal of Physical Chemistry C 122 (47) pp. 26945-26955 (2018)
  6. "On the use of the IAST method for gas separation studies in porous materials with gate-opening behavior"
    G. Fraux, A. Boutin, A. H. Fuchs, and F.-X. Coudert, Adsorption 24 (3) pp. 233–241 (2018)
  7. "Structure and Dynamics of Water Confined in Imogolite Nanotubes"
    L. Scalfi, G. Fraux, A. Boutin, and F.-X. Coudert, Langmuir 34 (23) pp 6748–6756 (2018)
  8. "Forced Intrusion of Water and Aqueous Solutions in Microporous Materials: From Fundamental Thermodynamics to Energy Storage Devices"
    G. Fraux, F.-X. Coudert, A. Boutin, and A. H. Fuchs, Chemical Society Review 46 (23) pp. 7421-7437 (2017)
  9. "Recent advances in the computational chemistry of soft porous crystals"
    G. Fraux, and F.-X. Coudert, Chemical Communication 53 pp. 7211-7221 (2017)
  10. "Fermi Resonance in CO2: Mode Assignment and Quantum Nuclear Effects from First Principles Molecular Dynamics"
    M. Basire, F. Mouhat, G. Fraux, A. Bordage, J.-L. Hazemann, M. Louvel, R. Spezia, S. Bonella, and R. Vuilleumier, The Journal of Chemical Physics 146 (13) p. 134102 (2017)
  11. "Computational Chemistry Methods for Nanoporous Materials"
    J. D. Evans, G. Fraux, R. Gaillac, D. Kohen, F. Trousselet, J.-M. Vanson, and F.-X. Coudert, Chemistry of Materials 29 (1) pp. 199-212 (2017)
  12. "Note: Heterogeneous ice nucleation on silver-iodide-like surfaces"
    G. Fraux and J.P.K. Doye, The Journal of Chemical Physics 141 (21) p. 216101 (2014)
  13. "Fluorescent microparticles fabricated through chemical coating of O/W emulsion droplets with a thin metallic film"
    G. M. Nocera, K. Ben M’Barek, D. G. Bazzoli, G. Fraux, M. Bontems-Van Heijenoort, J. Chokki, S. Georgeault, Y. Chen, and J. Fattaccioli, RSC Advances 4 (23) p. 11564 (2014)