Modélisation et spectroscopies




Nom Fonction Institution Web
Paul J.-F. Professeur Univ. Lille page
Berrier E.
Chargée de Recherche
CNRS page
Cristol S. Professeur Univ. Lille
Pipolo  S.
Maître de Conférences Univ. Lille page
Tougerti A. Maître de Conférences Univ. Lille page



L’interaction entre expérience et théorie est stimulante à la fois pour les expérimentateurs et les théoriciens. Étant une équipe composée à la fois de spectroscopistes et de chimistes théoriciens, nous avons toujours favorisé le dialogue, ce qui nous permet d’interagir efficacement avec les différentes équipes du laboratoire ainsi qu’avec les laboratoires extérieurs.
La vision de la catalyse à des échelles spatiales et temporelles différentes enrichit la vision que l’on peut se faire d’un site actif et d’une réaction élémentaire. L’évolution de la puissance des ordinateurs et des spectromètres permet d’effectuer des mesures/calculs sur des systèmes toujours plus proches de  catalyseurs réels, rend le dialogue entre la théorie, les spectroscopies et les tests catalytiques fructueux lors de la recherche de nouvelles phases actives.


Jean-François Paul, Professeur à Univ. Lille


5 chercheurs et enseignants-chercheurs

10 publications par an en moyenne

Master Erasmus Mundus ‘Advanced Spectrocopy in Chemistry’



Téléchargez la fiche détaillée de l'équipe MODSPEC (pdf) :



Publications dans la base de données : 112 (depuis 2008)
  • 2018

  • Combining sorption experiments and Time of Flight Secondary Ion Mass Spectrometry (ToF-SIMS) to study the adsorption of propranolol onto environmental solid matrices – Influence of copper(II).
    Smith Rose-Michelle, Sayen Stéphanie, Nuns Nicolas, Berrier Elise, Guillon Emmanuel.
    Science of The Total Environment, vol. 639, pg. 841-851 (2018) DOI
  • A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites.
    Chibani Siwar, Badawi Michael, Loiseau Thierry, Volkringer Christophe, Cantrel Laurent, Paul Jean-François.
    Physical Chemistry Chemical Physics, (2018) DOI
  • Synthesis of an oxo trialkyl tungsten fluoride complex and its dual reactivity with silica dehydroxylated at high temperature.
    Merle Nicolas, Mazoyer Etienne, Szeto Kai C., Rouge Pascal, de Mallmann Aimery, Berrier Elise, Delevoye Laurent, Gauvin Régis M., Nicholas Christopher P., Basset Jean-Marie, Taoufik Mostafa.
    Journal of Organometallic Chemistry, vol. 869, pg. 11-17 (2018) DOI
  • LaFeO3 thin films as relevant models for the surface investigation of 3-way catalysts.
    Nandi Shreya, Blanck Dimitri, Carlier Thomas, Chambrier Marie-Hélène, Mamede Anne-Sophie, Trentesaux Martine, Simon Pardis, Nuns Nicolas, Roussel Pascal, Ferri Anthony, Paul Jean-Francois, Berrier Elise.
    Surface and Interface Analysis, pg. 1-7 (2018) DOI
  • New synthetic approach towards well-defined silica supported tungsten bis-oxo, active catalysts for olefin metathesis.
    Larabi Cherif, Merle Nicolas, Le Quéméner Frederic, Rouge Pascal, Berrier Elise, Gauvin Régis M., Le Roux Erwan, de Mallmann Aimery, Szeto Kai C., Taoufik Mostafa.
    Catalysis Communications, vol. 108, pg. 51-54 (2018) DOI
  • 2017

  • Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI.
    Pipolo Silvio, Corni Stefano, Cammi Roberto.
    The Journal of Chemical Physics, vol. 146, pg. 064116 (2017) DOI
  • Navigating at Will on the Water Phase Diagram.
    Pipolo S., Salanne M., Ferlat G., Klotz S., Saitta A. M., Pietrucci F.
    Physical Review Letters, vol. 119 (2017) DOI
  • Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics.
    Wilkins David M., Manolopoulos David E., Pipolo Silvio, Laage Damien, Hynes James T.
    The Journal of Physical Chemistry Letters, vol. 8, pg. 2602-2607 (2017) DOI
  • Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation.
    Fitzner Martin, Sosso Gabriele C., Pietrucci Fabio, Pipolo Silvio, Michaelides Angelos.
    Nature Communications, vol. 8, pg. 2257 (2017) DOI
  • Influence of water, dihydrogen and dioxygen on the stability of the Cr 2 O 3 surface: A first-principles investigation.
    Souvi Sidi M.O., Badawi Michael, Virot François, Cristol Sylvain, Cantrel Laurent, Paul Jean-François.
    Surface Science, vol. 666, pg. 44-52 (2017) DOI
  • Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.
    Bučko Tomáš, Chibani Siwar, Paul Jean-François, Cantrel Laurent, Badawi Michael.
    Phys. Chem. Chem. Phys., vol. 19, pg. 27530-27543 (2017) DOI
  • Capture of Iodine Species in MIL-53(Al), MIL-120(Al), and HKUST-1(Cu) Periodic DFT and Ab-Initio Molecular Dynamics Studies.
    Chibani Siwar, Chiter Fatah, Cantrel Laurent, Paul Jean-François.
    The Journal of Physical Chemistry C, vol. 121, pg. 25283-25291 (2017) DOI
  • First-Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO3 .
    Blanck Dimitri, Berrier Elise, Paul Jean-François.
    ChemCatChem, vol. 9, pg. 2383-2389 (2017) DOI
  • Thermal decomposition of (UO 2 )O 2 (H 2 O) 2 ·2H 2 O: Influence on structure, microstructure and hydrofluorination.
    Thomas R., Rivenet M., Berrier E., de Waele I., Arab M., Amaraggi D., Morel B., Abraham F.
    Journal of Nuclear Materials, vol. 483, pg. 149-157 (2017) DOI
  • Facile preparation of Ni/Al 2 O 3 catalytic formulations with the aid of cyclodextrin complexes: Towards highly active and robust catalysts for the direct amination of alcohols.
    Tomer Ajay, Wyrwalski Frédéric, Przybylski Cédric, Paul Jean-François, Monflier Eric, Pera-Titus Marc, Ponchel Anne.
    Journal of Catalysis, vol. 356, pg. 111-124 (2017) DOI
  • Heterogeneous Catalysis with Renewed Attention: Principles, Theories, and Concepts.
    Dumeignil Franck, Paul Jean-François, Paul Sébastien.
    Journal of Chemical Education, vol. 94, pg. 675-689 (2017) DOI
  • Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding.
    Nguyen Duc Hanh, Trivelli Xavier, Capet Frédéric, Paul Jean-François, Dumeignil Franck, Gauvin Régis M.
    ACS Catalysis, vol. 7, pg. 2022-2032 (2017) DOI
  • Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite.
    Chebbi Mouheb, Chibani Siwar, Paul Jean-François, Cantrel Laurent, Badawi Michael.
    Microporous and Mesoporous Materials, vol. 239, pg. 111-122 (2017) DOI
  • In situ Raman spectroscopy evidence of an accessible phase potentially involved in the enhanced activity of La-deficient lanthanum orthoferrite in 3-way catalysis (TWC).
    Blanck Dimitri, Schön Anke, Mamede Anne-Sophie, Dujardin Christophe, Dacquin Jean-Philippe, Granger Pascal, Paul Jean-François, Berrier Elise.
    Catalysis Today, vol. 283, pg. 151-157 (2017) DOI
  • 2016

  • Multitechnique characterisation of 304L surface states oxidised at high temperature in steam and air atmospheres.
    Mamede Anne-Sophie, Nuns Nicolas, Cristol Anne-Lise, Cantrel Laurent, Souvi Sidi, Cristol Sylvain, Paul Jean-François.
    Applied Surface Science, vol. 369, pg. 510-519 (2016) DOI
  • Oxidation and Equilibrium Morphology of Zirconium Carbide Low Index Surfaces Using DFT and Atomistic Thermodynamic Modeling.
    Osei-Agyemang Eric, Paul Jean-François, Lucas Romain, Foucaud Sylvie, Cristol Sylvain.
    The Journal of Physical Chemistry C, vol. 120, pg. 8759-8771 (2016) DOI
  • Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS.
    Smith Gina, Girardon Jean-Sébastien, Paul Jean-François, Berrier Elise.
    Phys. Chem. Chem. Phys., vol. 18, pg. 19567-19573 (2016) DOI
  • Myricetin, rosmarinic and carnosic acids as superior natural antioxidant alternatives to α-tocopherol for the preservation of omega-3 oils.
    Guitard Romain, Paul Jean-François, Nardello-Rataj Véronique, Aubry Jean-Marie.
    Food Chemistry, vol. 213, pg. 284-295 (2016) DOI
  • Acceptorless dehydrogenative coupling of alcohols catalysed by ruthenium PNP complexes: Influence of catalyst structure and of hydrogen mass transfer.
    Zhang Lei, Raffa Guillaume, Nguyen Duc Hanh, Swesi Youssef, Corbel-Demailly Louis, Capet Frédéric, Trivelli Xavier, Desset Simon, Paul Sébastien, Paul Jean-François, Fongarland Pascal, Dumeignil Franck, Gauvin Régis M.
    Journal of Catalysis, vol. 340, pg. 331-343 (2016) DOI
  • 2015

  • Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H2O: a combined periodic DFT and atomistic thermodynamic study.
    Osei-Agyemang Eric, Paul Jean-Francois, Lucas Romain, Foucaud Sylvie, Cristol Sylvain.
    Phys. Chem. Chem. Phys., vol. 17, pg. 21401-21413 (2015) DOI
  • Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3Powders.
    Symianakis Emmanouil, Malko Daniel, Ahmad Ehsan, Mamede Anne-Sophie, Paul Jean-Francois, Harrison Nicholas, Kucernak Anthony.
    The Journal of Physical Chemistry C, vol. 119, pg. 12209-12217 (2015) DOI
  • Growth of Ca3Co4O9+δ thin film on sapphire substrate and CGO dense pellet by pulsed laser deposition. Structural, microstructural, surface and electrochemical characterizations.
    Chambrier M.H., Huo D., Thoréton V., Rolle A., Mamède A.S., Estradé S., Blach J.F., Pirovano C., Daviero-Minaud S., Roussel P., Peiró F., Vannier R.N.
    Solid State Ionics, vol. 273, pg. 13-17 (2015) DOI
  • Rational preparation of Ag and Au bimetallic catalysts for the hydrocarbon-SCR of NOx: Sequential deposition vs. coprecipitation method.
    More P.M., Nguyen D.L., Dongare M.K., Umbarkar S.B., Nuns N., Girardon J.-S., Dujardin C., Lancelot C., Mamede A.-S., Granger P.
    Applied Catalysis B: Environmental, vol. 162, pg. 11-20 (2015) DOI
  • Comparative study of aerogels nanostructured catalysts: Ni/ZrO2–SO4 2− and Ni/ZrO2–Al2O3–SO4 2−.
    Kamoun N., Younes M. K., Ghorbel A., Mamede A. S., Rives A.
    Ionics, vol. 21, pg. 221-229 (2015) DOI
  • 2014

  • Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface.
    Osei-Agyemang Eric, Paul Jean Francois, Lucas Romain, Foucaud Sylvie, Cristol Sylvain.
    The Journal of Physical Chemistry C, vol. 118, pg. 12952-12961 (2014) DOI
  • Influence of ZrO2Structure and Copper Electronic State on Activity of Cu/ZrO2Catalysts in Methanol Synthesis from CO2.
    Samson K., Śliwa M., Socha R. P., Góra-Marek K., Mucha D., Rutkowska-Zbik D., Paul J-F., Ruggiero-Mikołajczyk M., Grabowski R., Słoczyński J.
    ACS Catalysis, vol. 4, pg. 3730-3741 (2014) DOI
  • Efficient and Robust Reforming Catalyst in Severe Reaction Conditions by Nanoprecursor Reduction in Confined Space.
    Dacquin Jean-Philippe, Sellam Djamila, Batiot-Dupeyrat Catherine, Tougerti Asma, Duprez Daniel, Royer Sébastien.
    ChemSusChem, vol. 7, pg. 631-637 (2014) DOI
  • Oxide diffusion in innovative SOFC cathode materials.
    Hu Y., Thoréton V., Pirovano C., Capoen E., Bogicevic C., Nuns N., Mamede A.-S., Dezanneau G., Vannier R. N.
    Faraday Discuss., vol. 176, pg. 31-47 (2014) DOI
  • Highly productive iron molybdate mixed oxides and their relevant catalytic properties for direct synthesis of 1,1-dimethoxymethane from methanol.
    Thavornprasert Kaew-arpha, Capron Mickaël, Jalowiecki-Duhamel Louise, Gardoll Olivier, Trentesaux Martine, Mamede Anne-Sophie, Fang Ge, Faye Jérémy, Touati Nadia, Vezin Hervé, Dubois Jean-Luc, Couturier Jean-Luc, Dumeignil Franck.
    Applied Catalysis B: Environmental, (2014) DOI
  • Glycerol oxidation over gold supported catalysts – “Two faces” of sulphur based anchoring agent.
    Skrzyńska Elżbieta, Ftouni Jamal, Mamede Anne-Sophie, Addad Ahmed, Trentesaux Martine, Girardon Jean-Sébastien, Capron Mickaël, Dumeignil Franck.
    Journal of Molecular Catalysis A: Chemical, vol. 382, pg. 71-78 (2014) DOI
  • TiO2-anatase-supported oxorhenate catalysts prepared by oxidative redispersion of metal Re0 for methanol conversion to methylal: A multi-technique in situ/operando study.
    Sécordel Xavier, Tougerti Asma, Cristol Sylvain, Dujardin Christophe, Blanck Dimitri, Morin Jean-Charles, Capron Mickaël, Mamede Anne-Sophie, Paul Jean-François, Languille Marie-Angélique, Brückner Angelika, Berrier Élise.
    Comptes Rendus Chimie, vol. 17, pg. 808-817 (2014) DOI
  • Structural, textural and acid–base properties of carbonate-containing hydroxyapatites.
    Silvester Lishil, Lamonier Jean-François, Vannier Rose-Noëlle, Lamonier Carole, Capron Mickaël, Mamede Anne-Sophie, Pourpoint Frédérique, Gervasini Antonella, Dumeignil Franck.
    Journal of Materials Chemistry A, vol. 2, pg. 11073-11090 (2014) DOI
  • A combined ToF-SIMS and XPS study for the elucidation of the role of water in the performances of a Post-Plasma Process using LaMnO3+δ as catalyst in the total oxidation of trichloroethylene.
    Nuns N., Beaurain A., Dinh M.T. Nguyen, Vandenbroucke A., De Geyter N., Morent R., Leys C., Giraudon J.-M., Lamonier J.-F.
    Applied Surface Science, vol. 320, pg. 154-160 (2014) DOI
  • Oxygen transport kinetics of the misfit layered oxide Ca3Co4O9+d.
    Thoréton Vincent, Hu Yang, Pirovano Caroline, Capoen Edouard, Nuns Nicolas, Mamede Anne-Sophie, Dezanneau Guilhem, Yoo Chun-Yul, Bouwmeester Henny J.M., Vannier Rose-Noelle.
    J. Mater. Chem. A, vol. 2, pg. 19717-19725 (2014) DOI
  • Oxide Ion Transport in Promising Cobaltites for SOC.
    Thoréton Vincent, Hu Y., Kehal I., Flandre X., Huo Da, Pirovano C., Rolle A., Capoen E., Nuns N., Mamede A.S., Dezanneau G., Vannier R.N.
    Procedia Engineering, vol. 98, pg. 115-120 (2014) DOI
  • Novel Synthesis of Gold Nanoparticles Supported on Alkyne-Functionalized Nanosilica.
    Fazzini Silvia, Cassani Maria Cristina, Ballarin Barbara, Boanini Elisa, Girardon Jean Sébastien, Mamede Anne-Sophie, Mignani Adriana, Nanni Daniele.
    The Journal of Physical Chemistry C, vol. 118, pg. 24538-24547 (2014) DOI
  • Effect the solvent evacuation mode on the catalytic properties of nickel-modified sulfated zirconia catalysts: n-hexane isomerization.
    Kamoun N., Younes M. K., Ghorbel A., Mamede A. S., Rives A.
    Reaction Kinetics, Mechanisms and Catalysis, vol. 111, pg. 199-213 (2014) DOI
  • Electron transfers in a TiO2-containing MOR zeolite: synthesis of the nanoassemblies and application using a probe chromophore molecule.
    Legrand A., Moissette A., Hureau M., Casale S., Massiani P., Vezin H., Mamede A. S., Batonneau-Gener I.
    Physical Chemistry Chemical Physics, vol. 16, pg. 13145 (2014) DOI
  • 2013

  • Pt Monometallic and Bimetallic Catalysts Prepared by Acid Sol-Gel Method for Liquid Phase Reforming of Bioglycerol.
    Doukkali Mohamed El, Iriondo Aitziber, Ibañez José Francisco Cambrá, Jalowiecki-Duhamel Louise, Mamede Anne-Sophie, Dumeignil Franck, Ergueta Pedro Luis Arias.
    Journal of Molecular Catalysis A: Chemical, vol. 368-369, pg. 125-136 (2013) DOI
  • A DFT study of the hematite surface state in the presence of H2, H2O and O2.
    Souvi Sidi M.O., Badawi Michael, Paul Jean-François, Cristol Sylvain, Cantrel Laurent.
    Surface Science, vol. 610, pg. 7-15 (2013) DOI
  • Density functional theory study of lactic acid adsorption and dehydration reaction on monoclinic 011, , and zirconia surfaces.
    Hammaecher Catherine, Paul Jean-François.
    Journal of Catalysis, vol. 300, pg. 174-182 (2013) DOI
  • Washcoating of cordierite honeycomb with Ce-Zr-Mn mixed oxides for VOC catalytic oxidation.
    Azalim S., Brahmi R., Agunaou M., Beaurain A., Giraudon J.-M., Lamonier J.-F.
    Chemical Engineering Journal, vol. 223, pg. 536-546 (2013) DOI
  • Surface reconstructions of LaCo1-xFexO3 at high temperature during N2O decomposition in realistic exhaust gas composition : Impact on the catalytic properties.
    Wu Y, Cordier C, Berrier E, Nuns N, Dujardin C, Granger P.
    Applied Catalysis B: Environmental, vol. 140-141, pg. 151-163 (2013) DOI
  • Three-Dimensional MOF-Type Architectures with Tetravalent Uranium Hexanuclear Motifs (U6O8).
    Falaise Clément, Volkringer Christophe, Vigier Jean-François, Henry Natacha, Beaurain Arnaud, Loiseau Thierry.
    Chemistry - A European Journal, vol. 19, pg. 5324-5331 (2013) DOI
  • Well-defined silica-supported molybdenum nitride species: silica grafting triggers alkyne metathesis activity.
    Genelot Marie, Cheval Nicolas P., Vitorino Marta, Berrier Elise, Weibel Jean-Marc, Pale Patrick, Mortreux André, Gauvin Régis M.
    Chemical Science, vol. 4, pg. 2680-2685 (2013) DOI
  • Synergy between XANES Spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenum Oxide Catalysts.
    Tougerti Asma, Berrier Elise, Mamede Anne-Sophie, La Fontaine Camille, Briois Valérie, Joly Yves, Payen Edmond, Paul Jean-François, Cristol Sylvain.
    Angewandte Chemie International Edition, vol. 52, pg. 6440-6444 (2013) DOI
  • Enhanced cell-material interactions on medium-pressure plasma-treated polyhydroxybutyrate/polyhydroxyvalerate.
    Jacobs Tinneke, Declercq Heidi, De Geyter Nathalie, Cornelissen Ria, Dubruel Peter, Leys Christophe, Beaurain Arnaud, Payen Edmond, Morent Rino.
    Journal of Biomedical Materials Research Part A, vol. 101A, pg. 1778-1786 (2013) DOI
  • Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.
    Vasconcelos Filipe, Cristol Sylvain, Paul Jean-François, Delevoye Laurent, Mauri Francesco, Charpentier Thibault, Le Caër Gérard.
    Journal of Physics: Condensed Matter, vol. 25, pg. 255402 (2013) DOI
  • Composition-Dependent Morphostructural Properties of Ni–Cu Oxide Nanoparticles Confined within the Channels of Ordered Mesoporous SBA-15 Silica.
    Ungureanu Adrian, Dragoi Brindusa, Chirieac Alexandru, Ciotonea Carmen, Royer Sébastien, Duprez Daniel, Mamede Anne Sophie, Dumitriu Emil.
    ACS Applied Materials < Interfaces, vol. 5, pg. 3010-3025 (2013) DOI
  • Nisin adsorption on hydrophilic and hydrophobic surfaces: evidence of its interactions and antibacterial activity.
    Karam Layal, Jama Charafeddine, Nuns Nicolas, Mamede Anne-Sophie, Dhulster Pascal, Chihib Nour-Eddine.
    Journal of Peptide Science, vol. 19, pg. 377-385 (2013) DOI
  • Ammoxidation of allyl alcohol – a sustainable route to acrylonitrile.
    Guillon Cyrille, Liebig Carsten, Paul Sebastien, Mamede Anne-Sophie, Holderich Wolfgang F., Dumeignil Franck Yves, Katryniok Benjamin.
    Green Chemistry, vol. 15 (11), pg. 3015-3019 (2013) DOI
  • Isolation of the Large {Actinide}38Poly-oxo Cluster with Uranium.
    Falaise Clément, Volkringer Christophe, Vigier Jean-François, Beaurain Arnaud, Roussel Pascal, Rabu Pierre, Loiseau Thierry.
    Journal of the American Chemical Society, vol. 135, pg. 15678-15681 (2013) DOI
  • On the Track to Silica-Supported Tungsten Oxo Metathesis Catalysts: Input from17O Solid-State NMR.
    Merle Nicolas, Girard Guillaume, Popoff Nicolas, De Mallmann Aimery, Bouhoute Yassine, Trébosc Julien, Berrier Elise, Paul Jean-François, Nicholas Christopher P., Del Rosal Iker, Maron Laurent, Gauvin Régis M., Delevoye Laurent, Taoufik Mostafa.
    Inorganic Chemistry, vol. 52, pg. 10119-10130 (2013) DOI
  • Vanadium Oxo Organometallic Species Supported on Silica for the Selective Non-oxidative Dehydrogenation of Propane.
    Szeto Kai C., Loges Björn, Merle Nicolas, Popoff Nicolas, Quadrelli Alessandra, Jia Hongpeng, Berrier Elise, De Mallmann Aimery, Delevoye Laurent, Gauvin Régis M., Taoufik Mostafa.
    Organometallics, vol. 32, pg. 6452-6460 (2013) DOI
  • Study of nisin adsorption on plasma-treated polymer surfaces for setting up materials with antibacterial properties.
    Karam Layal, Jama Charafeddine, Mamede Anne-Sophie, Fahs Ahmad, Louarn Guy, Dhulster Pascal, Chihib Nour-Eddine.
    Reactive and Functional Polymers, vol. 73, pg. 1473-1479 (2013) DOI
  • 2012

  • Plasma surface modification of polylactic acid to promote interaction with fibroblasts.
    Jacobs Tinneke, Declercq Heidi, Geyter Nathalie, Cornelissen Ria, Dubruel Peter, Leys Christophe, Beaurain Arnaud, Payen Edmond, Morent Rino.
    Journal of Materials Science: Materials in Medicine, vol. 24, pg. 469-478 (2012) DOI
  • Selective oxidation of ethanol towards a highly valuable product over industrial and model catalysts.
    Thavornprasert Kaew-arpha, de la Goublaye de Ménorval Béatrice, Capron Mickaël, Gornay Julien, Jalowiecki-Duhamel Louise, Sécordel Xavier, Cristol Sylvain, Dubois Jean-Luc, Dumeignil Franck.
    Biofuels, vol. 3, pg. 25-34 (2012) DOI
  • Comparative study of the texture and structure of aerogel and xerogel sulphated zirconia doped with nickel.
    Kamoun N., Younes M. K., Ghorbel A., Mamede A. S., Rives A.
    Journal of Porous Materials, vol. 19, pg. 375-381 (2012) DOI
  • XANES study of rhenium oxide compounds at the L_{1} and L_{3} absorption edges.
    Tougerti Asma, Cristol Sylvain, Berrier Elise, Briois Valérie, La Fontaine Camille, Villain Françoise, Joly Yves.
    Physical Review B, vol. 85 (2012) DOI
  • Sol–gel synthesis combined with solid-solid exchange method, a new alternative process to prepare improved Pd/SiO2-Al2O3 catalysts for methane combustion.
    Fessi S., Mamede A.S., Ghorbel A., Rives A.
    Catalysis Communications, vol. 27, pg. 109-113 (2012) DOI
  • Adsorption of surfactin produced from Bacillus subtilis using nonwoven PET (polyethylene terephthalate) fibrous membranes functionalized with chitosan.
    Behary N., Perwuelz A., Campagne C., Lecouturier D., Dhulster P., Mamede A.S.
    Colloids and Surfaces B: Biointerfaces, vol. 90, pg. 137-143 (2012) DOI
  • Quasi-Homogeneous Oxidation of Glycerol by Unsupported Gold Nanoparticles in the Liquid Phase.
    Skrzyńska Elżbieta, Ftouni Jamal, Girardon Jean-Sébastien, Capron Mickaël, Jalowiecki-Duhamel Louise, Paul Jean-François, Dumeignil Franck.
    ChemSusChem, vol. 5, pg. 2065-2068 (2012) DOI
  • Periodic DFT Study of the Tetragonal ZrO2Nanocrystals: Equilibrium Morphology Modeling and Atomistic Surface Hydration Thermodynamics.
    Piskorz Witold, Gryboś Joanna, Zasada Filip, Zapała Piotr, Cristol Sylvain, Paul Jean-François, Sojka Zbigniew.
    The Journal of Physical Chemistry C, vol. 116, pg. 19307-19320 (2012) DOI
  • One-Pot Sol-Gel Preparation for Efficient Cobalt-Molybdenum-Titania Hydrotreating Catalysts.
    Nguyen D. L., Gillot S., Souza D. O., Blanchard P., Lamonier C., Berrier E., Kotbagi T. V., Dongare M. K., Umbarkar S. B., Cristol S., Payen E., Lancelot C.
    ChemCatChem, vol. 4, pg. 2112-2120 (2012) DOI
  • A Comprehensive Scenario of the Crystal Growth of γ-Bi2MoO6Catalyst during Hydrothermal Synthesis.
    Kongmark Chanapa, Coulter Rachel, Cristol Sylvain, Rubbens Annick, Pirovano Caroline, Löfberg Axel, Sankar Gopinathan, van Beek Wouter, Bordes-Richard Elisabeth, Vannier Rose-Noëlle.
    Crystal Growth < Design, vol. 12 (12), pg. 5994-6003 (2012) DOI
  • Fine Hierarchy of the V–O Bonds by Advanced Solid State NMR: Novel Pb4(VO2)(PO4)3Structure as a Textbook Case.
    Tricot Grégory, Mentré Olivier, Cristol Sylvain, Delevoye Laurent.
    Inorganic Chemistry, vol. 51, pg. 13108-13113 (2012) DOI
  • 2011

  • Supported oxorhenate catalysts prepared by thermal spreading of metal Re0 for methanol conversion to methylal.
    Sécordel Xavier, Yoboué Anthony, Cristol Sylvain, Lancelot Christine, Capron Mickaël, Paul Jean-François, Berrier Elise.
    Journal of Solid State Chemistry, vol. 184, pg. 2806-2811 (2011) DOI
  • Selective conversion of {Mo132} Keplerate ion into 4-electron reduced crown-capped Keggin derivative [Te5Mo15O57]8−. A key intermediate to single-phase M1 multielement MoVTeO light-alkanes oxidation catalyst.
    Canioni Romain, Marchal-Roch Catherine, Leclerc-Laronze Nathalie, Haouas Mohamed, Taulèlle Francis, Marrot Jérôme, Paul Sebastien, Lamonier Carole, Paul Jean-François, Loridant Stéphane, Millet Jean-Marc M., Cadot Emmanuel.
    Chemical Communications, vol. 47, pg. 6413 (2011) DOI
  • Novel approach to rhenium oxide catalysts for selective oxidation of methanol to DMM.
    Nikonova Olesya A., Capron Mickaël, Fang Ge, Faye Jérémy, Mamede Anne-Sophie, Jalowiecki-Duhamel Louise, Dumeignil Franck, Seisenbaeva Gulaim A.
    Journal of Catalysis, vol. 279, pg. 310-318 (2011) DOI
  • Methanol conversion over TiO2-anatase supported oxomolybdate catalysts: an integratedoperando– DFT modeling approach.
    La Fontaine C., Yoboue A., Berrier E., Tougerti A., Villain F., Fonda E., Hamraoui K., Paul J.-F., Cristol S.
    Phase Transitions, vol. 84, pg. 700-713 (2011) DOI
  • An easily accessible Re-based catalyst for the selective conversion of methanol: evidence for an unprecedented active site structure through combined operando techniques.
    Yoboué Anthony, Susset Audrey, Tougerti Asma, Gallego Daniel, Ramani Sudarsan Venkat, Kalyanikar Malathi, Dolzhnikov Dmitriy S., Wubshet Sileshi G., Wang Yilun, Cristol Sylvain, Briois Valérie, La Fontaine Camille, Gauvin Régis. M., Paul Jean-François, Berrier Elise.
    Chemical Communications, vol. 47, pg. 4285 (2011) DOI
  • Guaiacol derivatives and inhibiting species adsorption over MoS2 and CoMoS catalysts under HDO conditions: A DFT study.
    Badawi Michael, Paul Jean-François, Cristol Sylvain, Payen Edmond.
    Catalysis Communications, vol. 12, pg. 901-905 (2011) DOI
  • Structure of clean and hydrated α-Al2O3 (11̄02) surfaces: implication on surface charge.
    Tougerti Asma, Méthivier Christophe, Cristol Sylvain, Tielens Frederik, Che Michel, Carrier Xavier.
    Physical Chemistry Chemical Physics, vol. 13, pg. 6531 (2011) DOI
  • Effect of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study.
    Badawi M., Paul J.F., Cristol S., Payen E., Romero Y., Richard F., Brunet S., Lambert D., Portier X., Popov A., Kondratieva E., Goupil J.M., El Fallah J., Gilson J.P., Mariey L., Travert A., Maugé F.
    Journal of Catalysis, vol. 282, pg. 155-164 (2011) DOI
  • Periodic DFT and Atomistic Thermodynamic Modeling of the Surface Hydration Equilibria and Morphology of Monoclinic ZrO2Nanocrystals.
    Piskorz Witold, Gryboś Joanna, Zasada Filip, Cristol Sylvain, Paul Jean-François, Adamski Andrzej, Sojka Zbigniew.
    The Journal of Physical Chemistry C, vol. 115, pg. 24274-24286 (2011) DOI
  • Periodic DFT and HR-STEM Studies of Surface Structure and Morphology of Cobalt Spinel Nanocrystals. Retrieving 3D Shapes from 2D Images.
    Zasada Filip, Piskorz Witold, Stelmachowski Paweł, Kotarba Andrzej, Paul Jean-François, Płociński Tomasz, Kurzydłowski Krzysztof J., Sojka Zbigniew.
    The Journal of Physical Chemistry C, vol. 115, pg. 6423-6432 (2011) DOI
  • The Antimalarial Ferroquine: Role of the Metal and Intramolecular Hydrogen Bond in Activity and Resistance.
    Dubar Faustine, Egan Timothy J., Pradines Bruno, Kuter David, Ncokazi Kanyile K., Forge Delphine, Paul Jean-François, Pierrot Christine, Kalamou Hadidjatou, Khalife Jamal, Buisine Eric, Rogier Christophe, Vezin Hervé, Forfar Isabelle, Slomianny Christian, Trivelli Xavier, Kapishnikov Sergey, Leiserowitz Leslie, Dive Daniel, Biot Christophe.
    ACS Chemical Biology, vol. 6, pg. 275-287 (2011) DOI
  • 2010

  • New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study.
    Forler Nina, Vasconcelos Filipe, Cristol Sylvain, Paul Jean-François, Montagne Lionel, Charpentier Thibault, Mauri Francesco, Delevoye Laurent.
    Physical Chemistry Chemical Physics, vol. 12, pg. 9053 (2010) DOI
  • First-principles calculations of NMR parameters for phosphate materials.
    Vasconcelos Filipe, Cristol Sylvain, Paul Jean-François, Montagne Lionel, Mauri Francesco, Delevoye Laurent.
    Magnetic Resonance in Chemistry, vol. 48, pg. S142-S150 (2010) DOI
  • TiO2-supported rhenium oxide catalysts for methanol oxidation: Effect of support texture on the structure and reactivity evidenced by an operando Raman study.
    Secordel Xavier, Berrier Elise, Capron Mickaël, Cristol Sylvain, Paul Jean-François, Fournier Michel, Payen Edmond.
    Catalysis Today, vol. 155, pg. 177-183 (2010) DOI
  • Synthesis of γ-Bi2MoO6 catalyst studied by combined high-resolution powder diffraction, XANES and Raman spectroscopy.
    Kongmark C., Martis V., Pirovano C., Löfberg A., van Beek W., Sankar G., Rubbens A., Cristol S., Vannier R.-N., Bordes-Richard E.
    Catalysis Today, vol. 157, pg. 257-262 (2010) DOI
  • Time-resolved operando X-ray absorption study of CuO–CeO2/Al2O3 catalyst during total oxidation of propane.
    Alexopoulos Konstantinos, Anilkumar Mettu, Reyniers Marie-Françoise, Poelman Hilde, Cristol Sylvain, Balcaen Veerle, Heynderickx Philippe M., Poelman Dirk, Marin Guy B.
    Applied Catalysis B: Environmental, vol. 97, pg. 381-388 (2010) DOI
  • Direct conversion of methanol into 1,1-dimethoxymethane: remarkably high productivity over an FeMo catalyst placed under unusual conditions.
    Gornay Julien, Sécordel Xavier, Tesquet Guillaume, de Ménorval Béatrice, Cristol Sylvain, Fongarland Pascal, Capron Mickaël, Duhamel Louise, Payen Edmond, Dubois Jean-Luc, Dumeignil Franck.
    Green Chemistry, vol. 12, pg. 1722 (2010) DOI
  • Periodic Density Functional Theory and Atomistic Thermodynamic Studies of Cobalt Spinel Nanocrystals in Wet Environment: Molecular Interpretation of Water Adsorption Equilibria.
    Zasada Filip, Piskorz Witold, Cristol Sylvain, Paul Jean-François, Kotarba Andrzej, Sojka Zbigniew.
    The Journal of Physical Chemistry C, vol. 114, pg. 22245-22253 (2010) DOI
  • Controlled Interactions between Anhydrous Keggin-Type Heteropolyacids and Silica Support: Preparation and Characterization of Well-Defined Silica-Supported Polyoxometalate Species.
    Grinenval Eva, Rozanska Xavier, Baudouin Anne, Berrier Elise, Delbecq Françoise, Sautet Philippe, Basset Jean-Marie, Lefebvre Frédéric.
    The Journal of Physical Chemistry C, vol. 114, pg. 19024-19034 (2010) DOI
  • Development of the first well-defined tungsten oxo alkyl derivatives supported on silica by SOMC: towards a model of WO3/SiO2 olefin metathesis catalyst.
    Mazoyer Etienne, Merle Nicolas, Mallmann Aimery de, Basset Jean-Marie, Berrier Elise, Delevoye Laurent, Paul Jean-François, Nicholas Christopher P., Gauvin Régis M., Taoufik Mostafa.
    Chemical Communications, vol. 46, pg. 8944 (2010) DOI
  • Correlation between gelation time, structure and texture of low-doped silica gels.
    Berrier Elise, Courtheoux Laurence, Bouazaoui Mohamed, Capoen Bruno, Turrell Sylvia.
    Physical Chemistry Chemical Physics, vol. 12, pg. 14477 (2010) DOI
  • From porous silica xerogels to bulk optical glasses: The control of densification.
    El Hamzaoui H., Courthéoux L., Nguyen V.N., Berrier E., Favre A., Bigot L., Bouazaoui M., Capoen B.
    Materials Chemistry and Physics, vol. 121, pg. 83-88 (2010) DOI
  • Oxidative dehydrogenation of propane under steady-state and transient regimes over alumina-supported catalysts prepared from mixed V2W4O4−19 hexametalate precursors.
    Paul Sébastien, Berrier Elise, França Marcia Cristina Kaezer, Eon Jean-Guillaume.
    Journal of Natural Gas Chemistry, vol. 19, pg. 123-133 (2010) DOI
  • 2009

  • Indirect Detection via Spin-1/2 Nuclei in Solid State NMR Spectroscopy: Application to the Observation of Proximities between Protons and Quadrupolar Nuclei.
    Lafon Olivier, Wang Qiang, Hu Bingwen, Vasconcelos Filipe, Trébosc Julien, Cristol Sylvain, Deng Feng, Amoureux Jean-Paul.
    The Journal of Physical Chemistry A, vol. 113, pg. 12864-12878 (2009) DOI
  • Structure and reducibility of titania-supported monomeric and dimeric molybdenum oxide entities studied by DFT calculations.
    Hamraoui K., Cristol S., Payen E., Paul J.-F.
    Journal of Molecular Structure: THEOCHEM, vol. 903, pg. 73-82 (2009) DOI
  • DFT study of furan adsorption over stable molybdenum sulfide catalyst under HDO conditions.
    Badawi Michael, Cristol Sylvain, Paul Jean-François, Payen Edmond.
    Comptes Rendus Chimie, vol. 12, pg. 754-761 (2009) DOI
  • Applications in materials science of combining Raman and X-rays at the macro- and micrometric scale.
    Vantelon Delphine, Lagarde Pierre, Flank Anne Marie, Berrier Elise, Secordel Xavier, Cristol Sylvain, Fontaine Camille La, Villain Françoise, Briois Valérie.
    Phase Transitions, vol. 82, pg. 322-335 (2009) DOI
  • Acetalization of glycerol using mesoporous MoO3/SiO2 solid acid catalyst.
    Umbarkar Shubhangi B., Kotbagi Trupti V., Biradar Ankush V., Pasricha Renu, Chanale Jyoti, Dongare Mohan K., Mamede Anne-Sophie, Lancelot Christine, Payen Edmond.
    Journal of Molecular Catalysis A: Chemical, vol. 310, pg. 150-158 (2009) DOI
  • 2008

  • Surface functionalization with phosphazenes. V. Surface modification of plasma-treated polyamide 6 with fluorinated alcohols and azobenzene derivatives through chlorinated phosphazene intermediates.
    De Jaeger Roger, Mazzah Ahmed, Gengembre Leon, Frere Martine, Jama Charafeddine, Milani Roberto, Bertani Roberta, Gleria Mario.
    Journal of Applied Polymer Science, vol. 108, pg. 3191-3199 (2008) DOI
  • Experimental and DFT studies of N2O decomposition over bare and Co-doped magnesium oxide—insights into the role of active sites topology in dry and wet conditions.
    Stelmachowski Paweł, Zasada Filip, Piskorz Witold, Kotarba Andrzej, Paul Jean-Francois, Sojka Zbigniew.
    Catalysis Today, vol. 137, pg. 423-428 (2008) DOI
  • Potassium Promotion of Cobalt Spinel Catalyst for N2O Decomposition—Accounted by Work Function Measurements and DFT Modelling.
    Zasada Filip, Stelmachowski Pawel, Maniak Gabriela, Paul Jean-Francois, Kotarba Andrzej, Sojka Zbigniew.
    Catalysis Letters, vol. 127, pg. 126-131 (2008) DOI
  • Surface Functionalization with Phosphazenes: Part 6. Modification of Polyethylene-Co-Polyvinylalcohol Copolymer Surface Plates with Fluorinated Alcohols and Azobenzene Derivatives Using Chlorinated Phosphazenes as Coupling Agents.
    Milani Roberto, Gleria Mario, Gross Silvia, De Jaeger Roger, Mazzah Ahmed, Gengembre Leon, Frere Martine, Jama Charafeddine.
    Journal of Inorganic and Organometallic Polymers and Materials, vol. 18, pg. 344-351 (2008) DOI
  • Chemical and morphological evolution of a silicate surface under low-energy ion irradiation.
    Davoisne C., Leroux H., Frère M., Gimblot J., Gengembre L., Djouadi Z., Ferreiro V., d'Hendecourt L., Jones A.
    Astronomy < Astrophysics, vol. 482, pg. 541-548 (2008) DOI
  • Preparation and characterization of Pd–Co/sulfated zirconia catalysts for no selective reduction by methane.
    Rubert Aldo A., Quincoces Claudia E., Mamede Anne-Sophie, Gazzoli Delia, Cabello Carmen, Gloria González M.
    Catalysis Communications, vol. 9, pg. 1096-1100 (2008) DOI
  • Investigation of the Redox Behavior of Ferroquine, a New Antimalarial.
    Chavain Natascha, Vezin Hervé, Dive Daniel, Touati Nadia, Paul Jean-François, Buisine Eric, Biot Christophe.
    Molecular Pharmaceutics, vol. 5, pg. 710-716 (2008) DOI
  • Amorphous oxide as a novel efficient catalyst for direct selective oxidation of methanol to dimethoxymethane.
    Royer Sébastien, Sécordel Xavier, Brandhorst Markus, Dumeignil Franck, Cristol Sylvain, Dujardin Christophe, Capron Mickaël, Payen Edmond, Dubois Jean-Luc.
    Chemical Communications, pg. 865 (2008) DOI
  • Computational studies of (mixed) sulfide hydrotreating catalysts.
    Paul Jean-François, Cristol Sylvain, Payen Edmond.
    Catalysis Today, vol. 130, pg. 139-148 (2008) DOI
  • A DFT study on benzene adsorption over a corner site of tungsten sulfides.
    Koide Ryutaro, Hensen Emiel J.M., Paul Jean F., Cristol Sylvain, Payen Edmond, Nakamura Hiroyuki, van Santen Rutger A.
    Catalysis Today, vol. 130, pg. 178-182 (2008) DOI
  • 17O Solid-State NMR and First-Principles Calculations of Sodium Trimetaphosphate (Na3P3O9), Tripolyphosphate (Na5P3O10), and Pyrophosphate (Na4P2O7).
    Vasconcelos Filipe, Cristol Sylvain, Paul Jean-Francois, Tricot Grégory, Amoureux Jean-Paul, Montagne Lionel, Mauri Francesco, Delevoye Laurent.
    Inorganic Chemistry, vol. 47, pg. 7327-7337 (2008) DOI
  • WOx-CeO2 and WOx-Nb2O5 catalysts deactivation during hexane isomerization.
    Mamede A.-S., Payen E., Granger P., Florea M., Pârvulescu V. I.
    AIChE Journal, vol. 54, pg. 1303-1312 (2008) DOI
  • Effect of the nature of the precursor on the morphology of MoO3 thin films spin-coated on Si (100).
    Klisinska Anna, Mamede Anne-Sophie, Gaigneaux Eric M.
    Thin Solid Films, vol. 516, pg. 2904-2912 (2008) DOI