Publications and communications 


  1. “Surface speciation of Co at the alumina/water interface : a surface EXAFS study”. C. Schlaup, E. Fonda, X. Carrier. In preparation.
  2. Sorption behavior of Co(II)-γ-alumina system in the presence of organic additives, M. Ali Ahmad, J. Zajac, B. Prelot B., J. Colloid Interf. Sci. 535 (2019), 182-194, DOI: 10.1016/j.jcis.2018.09.091.
  3. Theoretical Insights into the Interaction of Oxygenated Organic Molecules and Cobalt(II) Precursor with γ‑Al2O3 Surfaces. B. F. Ngouana-Wakou, M. Corral Valero, P. Raybaud. J. Phys. Chem. C. 2018, 122, 19560 −19574. DOI: 10.1021/acs.jpcc.8b05071
  4. An Atomistic Description of the γ‑Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics. B. F. Ngouana-Wakou, P. Cornette, M. Corral Valero, D. Costa, and P. Raybaud. J. Phys. Chem. C 121 (2017) 10351−10363. DOI: 10.1021/acs.jpcc.7b00101
  5. In-situ Cobalt speciation on g-Al2O3 in presence of carboxylate ligands in supported catalyst preparation. A. Davantès, C. Schlaup, X. Carrier, M. Rivallan, G. Lefèvre. J. Phys. Chem. C 121 2017, 21461-21471. DOI: 10.1021/acs.jpcc.7b06559
  6. P-M. Gassin, G. Martin-Gassin, B. Prelot and J.  Zajac , How to distinguish various components of the SHG signal recorded from the solid/liquid interface?, Chem. Phys. Lett. 2016, 664, 50-55 DOI: 10.1016/j.cplett.2016.09.081
  7. Tuning the Metal–Support Interaction by Structural Recognition of Cobalt-Based Catalyst Precursors.” K. Larmier, C. Chizallet, P. Raybaud. Angew. Chem. Int. Ed. 2015, 54, 6824 –6827. DOI: 10.1002/anie.201502069. Publication classée “Highly Important Paper”. “Highlight” - Hydrocarbon Processing (July 2015).




  1. S. Pezzotti, L. Potier, D.R. Galimberti, F. Siro Brigiano, F. Creazzo, M.P. Gaigeot, “Mineral/water interfaces characterized by Ab Initio Molecular Dynamics: making the link between structure and SFG vibrational spectroscopy.”  Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
  2. G. Martin-Gassin, P. M. Gassin, S. Bellini, B. Prelot, J. Zajac. “Second harmonic scattering: a tool to study at the nanometer-scale the molecular adsorption at materials interfaces.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
  3. B. F. Ngouana Wakou, M. Corral Valero, P. Raybaud. « Ab initio molecular dynamics of acetic acid and ethylene glycol at the water/γ-alumina interface.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
  4. G. Lefèvre, A. Davantès, C. Schlaup, X. Carrier, M. Rivallan. « An in-situ spectroscopic study at the solid-liquid interface of co-adsorption of co-carboxylate complexes on gamma alumina.” Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018
  5. C. Schlaup, A. Davantès, G. Lefèvre, X. Carrier, Molecular investigation of the Preparation of Alumina-Supported Co Catalysts Through An Aqueous-Phase Surface Science Approach. SLIMAIA Conference : Solid-Liquid Interfaces : Challenging Molecular Aspects for Industrial Applications, Rueil Malmaison (France), 2018.
  6. Mineral/water interfaces characterized by ab initio molecular dynamics. M.P. Gaigeot, ACS New Orleans, March 2018
  7. M. Corral Valero, B. Ngouana-Wakou and P. Raybaud, Theoretical studies of the solid-liquid interface of  γ-alumina supported catalysts: impact on impregnation and dried state, 253rd ACS National Meeting, San Francisco (USA), 2017. (invitée)
  8. M. Corral Valero, The theorist in an applied catalysis research team: coping with preparation and deactivation issues. An example of interdisciplinary research at IFP Energies nouvelles, The ETSF Young Researchers Meeting, Tarragona (Espagne), 2017. (invitee)
  9. M.P. Gaigeot « Modélisation DFT-MD des spectroscopies non-linéaires SFG aux interfaces solide/eau liquide et air/eau liquide. », Conférence Université Paris-Saclay, Advanced optical spectroscopies in Paris-Saclay, November 2017
  10. M.P. Gaigeot, « Water at silica/ and alumina/liquid water interfaces investigated by DFT-MD simulations : structure & SFG vibrational signatures revealed.” Goldschmidt Conference, Paris, August 2017
  11. Ali Ahmad M., Prelot B., Zajac J. “Développement méthodologique de traitement de donnèes ITC pour l’étude de l’influence d’additifs organiques sur la sorption Co(II) sur g-alumine”, , 48th French Conference on Calorimetry and Thermal Analysis, JCAT 48, 29 mai - 1er juin 2017, Rueil-Malmaison, France
  12. C. Chizallet. “Surface acidity of alumino-silicates: the key-role of the water/oxide interface”. International Symposium of the CRC 1109, Metal Oxide – Water Systems, 19-22 February 2017, Ekner (Germany). (invitée)
  13. A. Cimas, L. Potier, C. Kalai, M.P. Gaigeot. “Ab initio molecular dynamics simulations of catalytic alumina oxide/water interfaces.” Goldschmidt 2016, Yokohama (Japon).
  14. C. Chizallet. “Hydrated surfaces of oxides in heterogeneous catalysis: insight from ab initio calculations.” CRC 109 Summer School, Metal Oxides & Water: Nucleation, Reactivity, and Growth, 22-25 August 2016, Berlin (Germany). (invitée)
  15. Identification des sites d’adsorption à l’interface alumine-gamma/eau par dynamique moléculaire ab initio. B. Ngouana-Wakou, M. Corral-Valero, D. Costa, P. Raybaud. RCTF 2016, Lyon (France). 27/06-01/07/2016.
  16. A. Davantès, G. Lefèvre. “An in situ infrared spectroscopy study of organic interactions on γ-alumina surfaces and ternary complexes with Co(II)”. Goldschmidt 2016, 26/06/16-01/07/16, Yokohama (Japon)
  17. A theoretical toolbox for the preparation of heterogeneous catalyst supports.” M. Corral-Valero, B. Ngouana-Wakou, P. Raybaud, D. Costa et al. Rencontres Ballard 2016. Montpellier (France). 5-8/04/2016.
  18. P. Raybaud, K. Larmier, C. Chizallet, M. Corral-Valero. “Tracking down the loss of cobalt active sites at birth and during aging of a Fischer-Tropsch catalyst”. 251st ACS – Catalysis Division. (invitée)San Diego (USA), 13-17/03/2016 – Keynote invitee
  19. B. Ngouana-Wakou, M. Corral-Valero, P. Raybaud. “Ab initio molecular modeling of the γ-alumina/water interface in the presence of oxygenated organic molecules.” Comm. par affiche. 25-27/01/2016, Workshop du CECAM. EPFL (Suisse)
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