Jean-François Paul

Publications

Article dans une revue (68)

An operando spectroscopic investigation of the Re2O7.2H2O adduct obtained by controlled hydration of Re2O7. Xavier Sécordel,Shreya Nandi,Asma Tougerti,Sylvain Cristol,Jean-François Paulet al. ChemPhysChem, 2025, 26 (1), pp.e202400432. ⟨10.1002/cphc.202400432⟩ Article dans une revue hal-04763592v1
Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS <sub>2</sub> Wilfried G. Kanhounnon,S. Gueddida,S. Koudjina,Frédéric Richard,G. Y. S. Atohounet al. RSC Advances, 2024, RSC Adv, 14 (31), pp.22540-22547. ⟨10.1039/d4ra03043e⟩ Article dans une revue hal-04732105v1
Identification of a Ubiquinone-Ubiquinol Quinhydrone Complex in Bacterial Photosynthetic Membranes and Isolated Reaction Centers by Time-Resolved Infrared Spectroscopy Alberto Mezzetti,Jean-Francois Paul,Winfried Leibl International Journal of Molecular Sciences, 2023, International Journal of Molecular Sciences, 24 (6), pp.5233. ⟨10.3390/ijms24065233⟩ Article dans une revue hal-04133205v1
How do the products in methane dehydroaromatization impact the distinct stages of the reaction? Antoine Beuque,Hu Hao,Elise Berrier,Nuno Batalha,Alexander Sachseet al. Applied Catalysis B: Environmental, 2022, 309, pp.121274. ⟨10.1016/j.apcatb.2022.121274⟩ Article dans une revue hal-03647187v1
Capture and immobilization of gaseous ruthenium tetroxide RuO4 in UiO-66-NH2 Metal-Organic Framework Maeva Leloire,Philippe Nerisson,Frederique Pourpoint,Marielle Huvé,Jean-Francois Paulet al. Dalton Transactions, 2022, Dalton Transactions, 51 (42), pp.16170-16180. ⟨10.1039/d2dt02371g⟩ Article dans une revue hal-03839406v1
How does the balance of metal and acid functions on the benchmark Mo/ZSM-5 catalyst drive the Methane dehydroaromatization reaction? Antoine Beuque,Hao Hu,Elise Berrier,Alexander Sachse,Jean-Francois Paulet al. Catalysis Today, 2022, 405-406, pp.168-181. ⟨10.1016/j.cattod.2022.06.001⟩ Article dans une revue hal-03702974v1
Capture of Gaseous Iodine in Isoreticular Zirconium‐Based UiO‐n Metal‐Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic Investigation Maeva Leloire,Catherine Walshe,Philippe Devaux,Raynald Giovine,Sylvain Duvalet al. Chemistry - A European Journal, 2022, 28 (14), pp.e202104437. ⟨10.1002/chem.202104437⟩ Article dans une revue hal-03597224v1
Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling Eric Osei-Agyemang,Jean-Francois Paul,Romain Lucas,Sylvie Foucaud,Sylvain Cristolet al. Molecules, 2022, 27 (9), pp.2954. ⟨10.3390/molecules27092954⟩ Article dans une revue hal-04134980v1
Transformation of Dilute Ethylene at High Temperature on Micro- and Nano-Sized H-ZSM-5 Zeolites Antoine Beuque,Matthias Barreau,Elise Berrier,Jean-François Paul,Nuno Batalhaet al. Catalysts, 2021, 11 (2), pp.282. ⟨10.3390/catal11020282⟩ Article dans une revue hal-03157621v1
Mn- or Cu- substituted LaFeO 3 -based three-way catalysts: Highlighting different catalytically operating modes of La 0.67 Fe 0.8 M 0.2 O 3 (M=Cu, Mn) Shreya Nandi,Jiang Xiang Wu,Pardis Simon,Nicolas Nuns,Martine Trentesauxet al. Applied Catalysis B: Environmental, 2021, 296, pp.120330. ⟨10.1016/j.apcatb.2021.120330⟩ Article dans une revue hal-03322791v1
A DFT study of Iodine interaction with nuclear reactor cooling system surfaces under severe accident conditions Hao Hu,Sidi Souvi,Laurent Cantrel,Jean-François Paul Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 712, pp.121890. ⟨10.1016/j.susc.2021.121890⟩ Article dans une revue hal-03647775v1
Structure and Quantification of Edge Sites of WS 2 /Al 2 O 3 Catalysts Coupling IR/CO Spectroscopy and DFT Calculations Luz Zavala‐sanchez,Ibrahim Khalil,Laetitia Oliviero,Jean-François Paul,Françoise Maugé ChemCatChem, 2020, 12 (7), pp.2066-2076. ⟨10.1002/cctc.201902053⟩ Article dans une revue hal-02968347v1
Chemical stability of caesium iodide deposits in air/steam atmosphere Dorel Obada,Houssam Hijazi,Jean-François Paul,Laurent Gasnot,Anne Cecile Gregoireet al. Journal of Hazardous Materials, 2020, 409, pp.124519. ⟨10.1016/j.jhazmat.2020.124519⟩ Article dans une revue hal-03539663v1
Direct conversion of uranium dioxide UO2 to uranium tetrafluoride UF4 using the fluorinated ionic liquid [Bmim][PF6] Florian Joly,Pardis Simon,Xavier Trivelli,Mehdi Arab,Bertrand Morelet al. Dalton Transactions, 2020, Dalton Transactions, 49, pp.274-278. ⟨10.1039/c9dt04327f⟩ Article dans une revue hal-04442361v1
Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach E. Blanco,Q. Gu,J. Couble,L. Martin,T. Onfroyet al. Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩ Article dans une revue hal-02472130v1
In situ IR‐ATR study of the interaction of nitrogen heteroaromatic compounds with HY zeolites: experimental and theoretical approaches Ibrahim Khalil,Carlos Celis Cornejo,Karine Thomas,Philippe Bazin,Arnaud Travertet al. ChemCatChem, 2020, 12 (4), pp.1095-1108. ⟨10.1002/cctc.201901560⟩ Article dans une revue hal-02347138v1
Filtration tests of gaseous ruthenium tetroxide by sand bed and metallic filters P. Nerisson,H. Hu,J.F. Paul,L. Cantrel,C. Vesin Journal of Radioanalytical and Nuclear Chemistry, 2019, 321 (2), pp.591-598. ⟨10.1007/s10967-019-06612-8⟩ Article dans une revue hal-02524798v1
Investigation of the Reducibility of Supported Oxomolybdate Species for Mapping of Active Centers of Partial Oxidation Reaction: In Situ Mo K-Edge XAS and DFT Study Hao Hu,Danilo Oliveira de Souza,Elise Berrier,Jean-Francois Paul,Camille La Fontaineet al. Journal of Physical Chemistry C, 2019, 123 (30), pp.18325-18335. ⟨10.1021/acs.jpcc.9b02732⟩ Article dans une revue hal-02323776v1
A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites Siwar Chibani,Michael Badawi,Thierry Loiseau,Christophe Volkringer,Laurent Cantrelet al. Physical Chemistry Chemical Physics, 2018, Physical Chemistry Chemical Physics, 20, pp.16770. ⟨10.1039/C8CP01950A⟩ Article dans une revue hal-02318983v1
LaFeO&lt;sub&gt;3&lt;/sub&gt; thin films as relevant models for the surface investigation of 3-way catalysts Shreya Nandi,Dimitri Blanck,Thomas Carlier,Marie-Hélène Chambrier,Anne-Sophie Mamedeet al. Surface and Interface Analysis, 2018, 50 (11), pp.1018-1024. ⟨10.1002/sia.6450⟩ Article dans une revue hal-02309188v1
Cyclodextrin-assisted low-metal Ni-Pd/Al&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; bimetallic catalysts for the direct amination of aliphatic alcohols Ajay Tomer,Bright Kusema,Jean-François Paul,Cédric Przybylski,Eric Monflieret al. Journal of Catalysis, 2018, 368, pp.172 - 189. ⟨10.1016/j.jcat.2018.10.002⟩ Article dans une revue hal-01901874v1
Reactivity of Silver Iodide (β-AgI) Surfaces A Density Functional Theory Study H. Hijazi,L. Cantrel,J.-F. Paul Journal of Physical Chemistry C, 2018, 122 (46), pp.26401-26408. ⟨10.1021/acs.jpcc.8b06931⟩ Article dans une revue hal-02881822v1
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) Elise Berrier,Dimitri Blanck,Anke Schön,Anne-Sophie Mamede,Christophe Dujardinet al. Catalysis Today, 2017, 283, pp.151 - 157. ⟨10.1016/j.cattod.2016.03.045⟩ Article dans une revue istex hal-01643151v1
Heterogeneous Catalysis with Renewed Attention: Principles, Theories, and Concepts Franck Dumeignil,Jean-François Paul,Sébastien Paul Journal of Chemical Education, 2017, 94 (6), pp.675-689. ⟨10.1021/acs.jchemed.6b00611⟩ Article dans une revue hal-01772442v1
Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite M. Chebbi,S. Chibani,Jean-François Paul,Laurent Cantrel,Michael Badawi Microporous and Mesoporous Materials, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩ Article dans une revue istex hal-02551311v1
First-Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 3 Dimitri Blanck,Elise Berrier,Jean-François Paul ChemCatChem, 2017, 9 (12), pp.2383 - 2389. ⟨10.1002/cctc.201700110⟩ Article dans une revue hal-01913137v1
Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface A first-principles investigation Sidi M.O. Souvi,M. Badawi,F. Virot,S. Cristol,L. Cantrelet al. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 666, pp.44-52. ⟨10.1016/j.susc.2017.08.005⟩ Article dans une revue istex hal-02552696v1
Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: An ab initio molecular dynamics study T. Bučko,S. Chibani,J.-F. Paul,L. Cantrel,M. Badawi Physical Chemistry Chemical Physics, 2017, 40, pp.27530--27543. ⟨10.1039/c7cp05562e⟩ Article dans une revue hal-02940137v1
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 Ajay Tomer,Frédéric Wyrwalski,Cédric Przybylski,Jean-François Paul,Eric Monflieret al. Journal of Catalysis, 2017, 356, pp.111-124. ⟨10.1016/j.jcat.2017.10.006⟩ Article dans une revue hal-01688064v1
Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding Duc Hanh Nguyen,Xavier Trivelli,Frédéric Capet,Jean-François Paul,Franck Dumeignilet al. ACS Catalysis, 2017, 7 (3), pp.2022-2032. ⟨10.1021/acscatal.6b03554⟩ Article dans une revue hal-01772439v1
Oxidation and Equilibrium Morphology of Zirconium Carbide Low Index Surfaces Using DFT and Atomistic Thermodynamic Modeling Eric Osei-Agyemang,Jean-François Paul,Romain Lucas,Sylvie Foucaud,Sylvain Cristol Journal of Physical Chemistry C, 2016, 120 (16), pp.8759 - 8771. ⟨10.1021/acs.jpcc.6b01460⟩ Article dans une revue hal-01877726v1
Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS Gina Smith,Jean-Sebastien Girardon,Jean-Francois Paul,Elise Berrier Physical Chemistry Chemical Physics, 2016, Phys. Chem. Chem. Phys., 18 (29), pp.19567-19573. ⟨10.1039/C6CP02353C⟩ Article dans une revue hal-02309221v1
Multitechnique characterisation of 304L surface states oxidised at high temperature in steam and air atmospheres Anne Sophie Mamede,Nicolas Nuns,Anne-Lise Cristol,Laurent Cantrel,Sidi Ould Souviet al. Applied Surface Science, 2016, 369, pp.510-519. ⟨10.1016/j.apsusc.2016.01.185⟩ Article dans une revue istex hal-01285956v1
Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H 2 O: a combined periodic DFT and atomistic thermodynamic study Eric Osei-Agyemang,Jean-François Paul,Romain Lucas,Sylvie Foucaud,Sylvain Cristol Physical Chemistry Chemical Physics, 2015, 17 (33), pp.21401-21413. ⟨10.1039/c5cp03031e⟩ Article dans une revue hal-02573711v1
TiO2-anatase-supported oxorhenate catalysts prepared by oxidative redispersion of metal Re0 for methanol conversion to methylal: A multi-technique in situ/operando study Xavier Sécordel,Asma Tougerti,Sylvain Cristol,Christophe Dujardin,Dimitri Blancket al. Comptes Rendus. Chimie, 2014, 17 (7-8), pp.808-817. ⟨10.1016/j.crci.2014.01.018⟩ Article dans une revue hal-03301581v1
Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface Eric Osei-Agyemang,Jean-François Paul,Romain Lucas,Sylvie Foucaud,Sylvain Cristol Journal of Physical Chemistry C, 2014, 118 (24), pp.12952-12961. ⟨10.1021/jp503208n⟩ Article dans une revue hal-01078740v1
Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass. Filipe Vasconcelos,Sylvain Cristol,Jean-François Paul,Laurent Delevoye,Francesco Mauriet al. Journal of Physics: Condensed Matter, 2013, 25 (25), pp.255402. ⟨10.1088/0953-8984/25/25/255402⟩ Article dans une revue hal-00828448v1
Synergy between XANES spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenium Oxide Catalysts Asma Tougerti,Elise Berrier,Anne-Sophie Mamede,Camille La Fontaine,Valérie Brioiset al. Angewandte Chemie International Edition, 2013, 52, pp.6440. ⟨10.1002/ange.201300538⟩ Article dans une revue istex hal-00855400v1
Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3 Catalysts, a Combined Experimental and Theoretical Study M. Badawi,J.F. Paul,E. Payen,Y. Romero,F. Richardet al. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (5), pp.829-840. ⟨10.2516/ogst/2012041⟩ Article dans une revue hal-00960659v1
Density functional theory study of lactic acid adsorption and dehydration reaction on monoclinic 011, , and zirconia surfaces Catherine Hammaecher,Jean-François Paul Chinese Journal of Catalysis, 2013, 300, pp.174-182. ⟨10.1016/j.jcat.2012.11.030⟩ Article dans une revue istex hal-02042997v1
A DFT study of the hematite surface state in the presence of H-2, H2O and O-2 Michael Badawi,Jean-François Paul,Sylvain Cristol,Laurent Cantrel,Sidi M. O. Souvi Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2013, 610, pp.7-15. ⟨10.1016/j.susc.2012.12.012⟩ Article dans une revue istex hal-01518903v1
The antimalarial ferroquine: Role of the metal and intramolecular hydrogen bond in activity and resistance Faustine Dubar,Timothy Egan,Bruno Pradines,D. Kuter,K. K. Ncokaziet al. ACS Chemical Biology, 2011, 6 (3), pp.275-287. ⟨10.1021/cb100322v⟩ Article dans une revue hal-00641591v1
New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study. Nina Forler,Filipe Vasconcelos,Sylvain Cristol,Jean-François Paul,Lionel Montagneet al. Physical Chemistry Chemical Physics, 2010, 12 (31), pp.9053-62. ⟨10.1039/c003550e⟩ Article dans une revue istex hal-00665459v1
Basic Properties of Supported Transition Metal Sulfides: combined DFT and infrared study. Arnaud Travert,Françoise Maugé,Jean-François Paul Preprints of ACS Division of Petroleum Chemistry, 2010, 55, pp.17-20 Article dans une revue hal-05048209v1
Basic properties of supported transition metal sulfides: Combined DFT and infrared study Arnaud Travert,Valerie Ruaux,Françoise Mauge,Jean-Francois Paul Abstracts of Papers of the American Chemical Society, 2010, 240 Article dans une revue hal-01840508v1
Computational studies of (mixed)sulfides hydrotreating catalysts Sylvain Cristol,J.F. Paul,Edmond Payen Catalysis Today, 2008, 130 (1), pp.139-148. ⟨10.1016/j.cattod.2007.07.020⟩ Article dans une revue istex hal-00328648v1
A DFT study on benzene adsorption over a corner site of tungsten sulfides Ryutaro Koide,Emiel H. J. Hensen,J.F. Paul,Sylvain Cristol,E. Payenet al. Catalysis Today, 2008, 130 (1), pp.178-182. ⟨10.1016/j.cattod.2007.08.015⟩ Article dans une revue istex hal-00328714v1
Investigation of the Redox Behavior of Ferroquine, a New Antimalarial Natascha Chavain,Herve Vezin,Daniel Dive,Nadia Touati,Jean-Francois Paulet al. Molecular Pharmaceutics, 2008, Molecular Pharmaceutics, 5 (5), pp.710-716. ⟨10.1021/mp800007x⟩ Article dans une revue hal-03371114v1
17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7) Filipe Vasconcelos,Sylvain Cristol,J.F. Paul,Grégory Tricot,Jean-Paul Amoureuxet al. Inorganic Chemistry, 2008, 47 (16), pp.7327-7337. ⟨10.1021/ic800637p⟩ Article dans une revue istex hal-00328742v1
A DFT Study on benzene adsorption over tungsten sulfide: surface model and adsorption geometries Ryutaro Koide,Emiel H. J. Hensen,Jean-François Paul,Sylvain Cristol,Edmond Payenet al. Topics in Catalysis, 2007, 45, pp.175. ⟨10.1007/s11244-007-0261-4⟩ Article dans une revue istex hal-00169936v1
Computational investigation of TiO2-supported isolated oxomolybdenum species Karim Hamraoui,Sylvain Cristol,Edmond Payen,Jean-François Paul Journal of Physical Chemistry C, 2007, 111, pp.3963. ⟨10.1021/jp0664622⟩ Article dans une revue istex hal-00169934v1
A well-defined silica-supported dinuclear tungsten(III) amido species: synthesis, characterization and reactivity Regis M. Gauvin,Olivier Coutelier,Elise Berrier,André Mortreux,Laurent Delevoyeet al. Dalton Transactions, 2007, pp.3127. ⟨10.1039/b708356b⟩ Article dans une revue istex hal-00192099v1
Phosphate speciation in sodium borosilicate glasses studied by Nuclear Magnetic Resonance Francisco Munoz,Lionel Montagne,Laurent Delevoye,Alicia Duran,Luis Pascualet al. Journal of Non-Crystalline Solids, 2006, 352, pp.2958 Article dans une revue hal-00087174v1
DFT study of thiophene adsorption on molybdenum sulfide Sylvain Cristol,Jean-François Paul,Christian Schovsbo,Edouard Veilly,Edmond Payen Journal of Catalysis, 2006, 239, pp.145 Article dans une revue hal-00097680v1
A Density Functional Study of the Hydrogenation of Ketones Catalysed by Neutral Rhodium-Diphosphane Complexes Francine Agbossou-Niedercorn,Jean-François Paul European Journal of Inorganic Chemistry, 2006, (21), pp.4338-4348. ⟨10.1002/ejic.200600299⟩ Article dans une revue istex hal-00105255v1
CO Adsorption on CoMo and NiMo Sulfide Catalysts - A Combined IR and DFT Study Arnaud Travert,Christophe Dujardin,Françoise Maugé,Edouard Veilly,Sylvain Cristolet al. Journal of Physical Chemistry B, 2006, 110, pp.1261. ⟨10.1021/jp0536549⟩ Article dans une revue istex hal-00097646v1
Combined DFT/Spectroscopic study of MoOx species interacting with TiO2 support Jean-François Paul,Karim Hamraoui,Sylvain Cristol,Anne-Sophie Mamede,Edmond Payen Studies in Surface Science and Catalysis, 2006, 172, pp.377 Article dans une revue hal-00169932v1
Structure and catalytic processes of N-containing species on Rh(111) from first principles Josep Ricart,Francisco Ample,Anna Clotet,Daniel Curulla,Hans J. W. Niemantsverdrietet al. Journal of Catalysis, 2005, 232, pp.179. ⟨10.1016/j.jcat.2005.03.010⟩ Article dans une revue istex hal-00100351v1
Description of coordinatively unsaturated sites regeneration over MoS2-based HDS catalysts using 35S experiments combined with computer simulations Franck Dumeignil,Jean-Francois Paul,Edouard Veilly,Eika W. Qian,Atsushi Ishiharaet al. Applied Catalysis A : General, 2005, 289(1), pp.51-58 Article dans une revue hal-00098365v1
An overview of kinetic and spectroscopic investigations on three-way catalysts: mechanistic aspects of the CO + NO and CO + N2O reactions Pascal Granger,Christophe Dujardin,Jean-François Paul,Ginette Leclercq Journal of Molecular Catalysis A: Chemical, 2005, 228, pp.241-253. ⟨10.1016/j.molcata.2004.09.081⟩ Article dans une revue istex hal-00100346v1
Theoretical study of the MoS&lt;sub&gt;2&lt;/sub&gt; (100) surface: A chemical potential analysis of sulphur and hydrogen coverage. 2. Effect of the total pressure on surface stability S. Cristol,J.F. Paul,E. Payen,D. Bougeard,S. Hutschkat Journal of Physical Chemistry B, 2002, 106, pp.5659-5667. ⟨10.1021/jp0134603⟩ Article dans une revue istex hal-00276604v1
Structure and Raman spectra of transient species in the catalytic disproportionation of hydrogene peroxide by molybdate ions Madjid Arab,D. Bougeard,J.M. Aubry,J. Marko,J.F. Paulet al. Journal of Raman Spectroscopy, 2002, 33, pp.390-396. ⟨10.1002/jrs.846⟩ Article dans une revue istex hal-00276600v1
Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts Arnaud Travert,Christophe Dujardin,Françoise Maugé,Sylvain Cristol,Jean-François Paulet al. Catalysis Today, 2001, 70, pp.255-269 Article dans une revue hal-00102939v1
Lubricating properties of molybdenum disulphur: a density functional theory study H. Chermette,F. Rogemond,O. El Beqqali,J.F. Paul,C. Donnetet al. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2001, 472, pp.97_110 Article dans une revue hal-00007126v1
Chemisorption and transformation of CHx fragments (x=0-3) on a Pd(111) surface: a periodic density functional study J.F. Paul,P. Sautet Journal of Physical Chemistry B, 1998, 102, pp.1578-1585 Article dans une revue hal-00006721v1
Density-functional periodic study of adsorption of hydrogen on a palladium (111) surface J.F. Paul,P. Sautet Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1996, 53, pp.8015-8027 Article dans une revue hal-00006389v1
Comparison of the nature of the hydrogen-metal bond on Pd(111) and Ni(111) by a periodic density functional method J.F. Paul,P. Sautet Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1996, 356, pp.L403-L409 Article dans une revue hal-00006411v1
Influence of the surface atom metallic coordination in the adsorption of ethylene on the platinum surface: a theoretical study J.F. Paul,P. Sautet The Journal of physical chemistry, 1994, pp.10906-10912 Article dans une revue hal-00005962v1

Communication dans un congrès (63)

ToF-SIMS and XPS characterizations of fission product simulant (I, Cs) deposits after thermal treatment simulating late phase conditions of a nuclear power plant severe accident Elouan Le Fessant,Anne Cecile Gregoire,Nicolas Nuns,Pardis Simon,Anne-Sophie Mamedeet al. European Association on Applications of Surface and Interface Analysis - ECASIA 2022, May 2022, Limerick, Ireland Communication dans un congrès hal-04291756v1
Capture de l’iode gazeux dans les matériaux de type MOF de la famille des UiO-n Thierry Loiseau,Maeva Leloire,Till Bousquet,Sylvain Duval,Jean-Francois Paulet al. 2èmes Rencontres Rayonnement et Radio-Chimie (R3C), Institut de Chimie de Nice (ICN), Aug 2022, Nice, France Communication dans un congrès hal-04287104v1
Numerical study of the mechanical properties of Mg2SiO4 glasses Valentin Delbecq,Tristan Albaret,Philippe Carrez,Patrick Cordier,Jean-François Paulet al. 10th International Conference on Multiscale Materials Modeling (MMM10), Oct 2022, Baltimore, United States Communication dans un congrès hal-04095758v1
Numerical study of the mechanical properties of Mg2SiO4 glasses Valentin Delbecq,Philippe Carrez,Jean-Francois Paul,Silvio Pipolo,Patrick Cordier 23rd International Mineralogical Association General Meeting (IMA 2022), Jul 2022, Lyon, France Communication dans un congrès hal-04094900v1
Basic Properties of Supported Transition Metal Sulfides : combined DFT and infrared study Arnaud Travert,Françoise Maugé,Jean-François Paul ACS National Meeting, Aug 2020, Boston (MA), United States Communication dans un congrès hal-05076655v1
Preparation of supported nickel-based catalysts with the aid of cyclodextrin for the direct amination of alcohols Anne Ponchel,Ajay Tomer,Bright T. Kusema,Frédéric Wyrwalski,Cédric Przybylskiet al. French Conference on Catalysis (FCCat2 2019), Jun 2019, Fréjus, France Communication dans un congrès hal-02166172v1
Reaction coordinates for complex Transformations Jean-François Paul,Silvio Pipolo Séminaire, Nancy, Oct 2019, Nancy, France Communication dans un congrès hal-03719556v1
Highlighting the role of La-deficiency in LaFeO3 model catalyst for CO oxidation reaction by combination of surface analysis techniques Shreya Nandi,Asma Tougerti,Jean-Sébastien Girardon,Nicolas Nuns,Pardis Simonet al. European Conference on Applications of Surface and Interface Analysis ECASIA 2019, Sep 2019, Dresden, Germany Communication dans un congrès hal-03514705v1
Surface enrichment of Fe species on LaFeO3 model catalysts for CO Oxidation Reaction by Combination of Surface Science Techniques Anne-Sophie Mamede,Shreya Nandi,Elise Berrier,Jean-Francois Paul LEIS Users meeting, University of Twente, Jun 2019, Enschede, Netherlands Communication dans un congrès hal-03514784v1
Liquid-solid IR study of the interaction of N-compounds with HY zeolites. Experimental and theoretical approaches Karine Thomas,Ibrahim Khalil,Carlos Celis Cornejo,Jean-Francois Paul,Philippe Bazinet al. FCCAT2, Jun 2019, Fréjus, France Communication dans un congrès hal-03516304v1
Development of in situ liquid-solid IR-ATR methodology for the study of pyridine and indole adsorption on zeolites Karine Thomas,Ibrahim Khalil,Carlos Celis Cornejo,Jean-Francois Paul,Philippe Bazinet al. MACS 2019, May 2019, Cabourg, France Communication dans un congrès hal-03516256v1
Cyclodextrin-assisted low-metal Ni-Pd/Al&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; bimetallic catalysts for the direct amination of aliphatic alcohols Marc Pera-Titus,Ajay Singh Tomer,Bright T. Kusema,Cédric Przybylski,Jean-François Paulet al. International Symposium on Green Chemistry (ISGC 2019), May 2019, La Rochelle, France Communication dans un congrès hal-02166161v1
Trapping of radionuclides by porous materials : MOF and zeolites Siwar Chibani,Romain Gailla,Jean-Francois Paul,François-Xavier Coudert Fundamental of Adsorption, May 2019, Cairns, Australia Communication dans un congrès hal-03516319v1
Étude Théorique de l’Interaction entre l’Iode et les Surfaces d’Oxyde Hao Hu,Sidi Souvi,Laurent Cantrel,Jean-Francois Paul Gecat 2018, May 2018, Trégunc, France Communication dans un congrès hal-03516388v1
FeMo-based catalysts for acrolein production : an in situ X-ray Photoelectron Spectroscopy study Pardis Simon,Anne-Sophie Mamede,Martine Trentesaux,Anita Borowiec,Mickael Capronet al. 8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8, Aug 2018, Yokohama, Japan Communication dans un congrès hal-03515093v1
Capture of radionuclides by porous materials : Metal-Organic Framework and zeolites Siwar Chibani,Michael Badawi,Thierry Loiseau,Christophe Volkringer,Laurent Cantrelet al. Groupe Français des Zéolithes (GFZ)- 1st International Edition, Mar 2018, Cabourg, France Communication dans un congrès hal-02318830v1
Piégeage des espèces radioactives volatiles sur des adsorbants poreux Siwar Chibani,Laurent Cantrel,Jean-Francois Paul GFZ 2018, Mar 2018, Cabourg, France Communication dans un congrès hal-03516377v1
Adsorption of the Complex on the TiO2(110) surface in presence of water : Ab initio molecular dynamics studies Fatah Chiter,Asma Tougerti,Sylvain Cristol,Jean-Francois Paul Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA], Mar 2018, Rueil-Malmaison, France Communication dans un congrès hal-03516099v1
Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS / LEIS / ToF-SIMS Anne-Sophie Mamede,Shreya Nandi,Elise Berrier,Jean-Francois Paul LEIS Users meeting, May 2018, Londres, United Kingdom Communication dans un congrès hal-03515298v1
Strong trapping of iodomethane by silver mordenite: a mechanistic description by ab initio molecular dynamics Tomáš Bučko,Siwar Chibani,Jean-Francois Paul,Laurent Cantrel,Michael Badawi 34th GFZ 2018, 1st International Edition, Mar 2018, Cabourg, France Communication dans un congrès hal-03516366v1
Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS/LEIS/ToF-SIMS Anne-Sophie Mamede,Shreya Nandi,Elise Berrier,Jean-Francois Paul 8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018, Jun 2018, Biarritz, France Communication dans un congrès hal-03515320v1
Etude spectroscopique combinée (XPS, LEIS, ToF-SIMS) de catalyseurs trois voies modèles à base de pérovskite Shreya Nandi,Anne-Sophie Mamede,Jean-Francois Paul,Elise Berrier Elspec 2018, Jun 2018, Biarritz, France Communication dans un congrès hal-03516345v1
In situ and operando IR spectroscopy for investigation of solid-liquid interfaces during fuel purification by adsorption or catalytic processes Ibrahim Khalil,Carlos Celis Cornejo,P. Baldovino Medrano,Jean-François Paul,Karine Thomaset al. Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA], Mar 2018, Rueil Malmaison, France Communication dans un congrès hal-02015619v1
Facile preparation of Ni/Al₂O₃ catalytic formulations with the aid of cyclodextrin complexes for the direct amination of aliphatic alcohols with NH₃ M. Pera-Titus,A. Tomer,F. Wyrwalski,C. Przybylski,J.-F. Paulet al. The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Aug 2018, Yokohama, Japan Communication dans un congrès hal-01972530v1
Étude de la réactivité d’espèces iodées sur des surface d’oxyde de fer et de chrome Hao Hu,Sidi Souvi,Laurent Cantrel,Jean-Francois Paul Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018, Jun 2018, Villeneuve d'Ascq, France Communication dans un congrès hal-03516406v1
«Direct amination of alcohols by cyclodextrin-assisted Ni/Al₂O₃ catalysts» A. Tomer,F. Wyrwalski,C. Przybylski,J.-F. Paul,E. Monflieret al. 18èmes Journées Cyclodextrines, 2017, Lens, France Communication dans un congrès hal-01726459v1
Crystal Growth and Design of Neodynium Oxide Precursors and Implementation to Actinides Murielle Rivenet,Anne-Lise Vitart,Blaise Haidon,Thibaud Delahaye,Pascal Rousselet al. Collaborative Conference on Crystal Growth 3CG 2016, Sep 2016, San Sebastian, Spain Communication dans un congrès hal-02331554v1
A method for accurate, non-destructive diagnosis of congenital heart defects from heart specimens Jean-Marc Schleich,Tariq Abdulla,Lucile Houyel,Jean-François Paul,Ron Summerset al. Berlin Cardiovascular Development Meeting 2013, Sep 2013, Berlin, Germany Communication dans un congrès inserm-00872020v1
Structure et réactivité d'oxomolybdates supportés sur TiO2 : Une analyse combinée DFT / spectroscopies operando Elise Berrier,Xavier Sécordel,Anne-Sophie Mamede,Sylvain Cristol,J.F. Paulet al. GECat 2008, May 2008, Hammamet, Tunisie Communication dans un congrès hal-00347588v1
Methanol oxidation on MoO3 entities deposited on TiO2: A DFT mechanistic study Karim Hamraoui,Sylvain Cristol,Edmond Payen,Jean-François Paul EUROPACAT VII, 2007, Turku/Abo, Finland Communication dans un congrès hal-00169974v1
Structure optimization of phosphates by 17O NMR and first-principles calculations Filipe Vasconcelos,Sylvain Cristol,Laurent Delevoye,Gregory Tricot,Jean-François Paulet al. Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER), 2007, Aveiro, Portugal Communication dans un congrès hal-00169960v1
Calcul ab-initio et RMN de l'oxygène-17 dans les phosphates Filipe Vasconcelos,Sylvain Cristol,Laurent Delevoye,Gregory Tricot,Jean-François Paulet al. Journée RMN structurale dans le bassin parisien, 2007, Orsay, France Communication dans un congrès hal-00169997v1
Operando study of methanol oxidation over alumina-supported oxomolybdenum Sylvain Cristol,Mickaël Capron,Christophe Dujardin,Anne-Sophie Mamede,Jean-François Paulet al. 1st IDECAT conference on catalysis, 2007, Porquerolles, France Communication dans un congrès hal-00169971v1
Modelling the adsorption of thiophene and benzene on MoS2: On the importance of a good surface description Sylvain Cristol,Jean-François Paul,Edmond Payen,Emiel H. J. Hensen,Ryutaro Koideet al. CECAM: Chirality and Molecular Recognition at Surfaces, 2007, Lyon, France Communication dans un congrès hal-00169946v1
A DFT study of benzene adsorption on a corner site of tungsten sulfide Ryutaro Koide,Emiel H. J. Hensen,Jean-François Paul,Sylvain Cristol,Edmond Payenet al. 4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4), 2007, Doorn, Netherlands Communication dans un congrès hal-00169942v1
Etude théorique de MoxOy déposés sur TiO2-anatase Karim Hamraoui,Sylvain Cristol,Edmond Payen,Jean-François Paul 3ème Réunion GFZ-GEcat-DivCat., 2007, La Grande Motte, France Communication dans un congrès hal-00170001v1
Exemple d'application de chimie théorique à la catalyse hétérogène : HDS Jean-Francois Paul Gecat 2006 29/05-01/06, 2006, Mittelwihr, France Communication dans un congrès hal-00101671v1
A DFT study on benzene adsorption over tungsten sulfides Ryutaro Koide,Emiel H. J. Hensen,Rutger A. van Santen,Sylvain Cristol,Jean-François Paulet al. 12th Nordic Symposium on Catalysis, 2006, Trondheim, Norway Communication dans un congrès hal-00101487v1
Modélisation de l'adsorption du thiophène et du benzène sur MoS2 : Importance d'une bonne description de la surface Sylvain Cristol,Jean-François Paul,Edmond Payen 10ème journées de la matière condensée de la société française de physique (JMC 10), 2006, Toulouse, France Communication dans un congrès hal-00097955v1
Calcul ab-initio de paramètres RMN Sylvain Cristol,Jean-François Paul Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien, 2006, Tours, France Communication dans un congrès hal-00097954v1
Thiophene hydrodesulfurization mechanism studied by density functional theory Jean-François Paul CNRS-AIST meeting, 2006, Tsukuba, Japan Communication dans un congrès hal-00101484v1
Étude théorique des catalyseurs d'oxyde de molybdène monomérique supporté sur l'oxyde de Titane (MoOx-TiO2) Karim Hamraoui,Jean-François Paul,Sylvain Cristol,Anne-Sophie Mamede,Edmond Payen Journées Nord-Ouest Européennes des Jeunes Chercheurs, 2006, Lille, France Communication dans un congrès hal-00101754v1
Combined DFT/Spectroscopic Studies of MoOx Species Interacting with TiO2 Support Karim Hamraoui,Jean-François Paul,Sylvain Cristol,Anne-Sophie Mamede,Edmond Payen 11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11), 2006, Berlin, Germany Communication dans un congrès hal-00097972v1
Ab-initio study of the thiophene desulfurization mechanism Sylvain Cristol,Jean-François Paul,Edmond Payen Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, Tokyo, Japan Communication dans un congrès hal-00097973v1
Operando studies of alumina-supported oxomolybdates for methanol selective oxidation Sylvain Cristol,Mickaël Capron,Christophe Dujardin,Anne-Sophie Mamede,Karim Hamraouiet al. Second International Congress on Operando Spectroscopy, 2006, Toledo, Spain Communication dans un congrès hal-00097917v1
Combined DFT/spectroscopic studies of MoOx species interacting with TiO2 support Jean-François Paul,Karim Hamraoui,Sylvain Cristol,Anne-Sophie Mamede,Edmond Payen Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, France Communication dans un congrès hal-00097933v1
DFT studies of the HDS mechanism Jean-François Paul,Sylvain Cristol,Edmond Payen Seminar of the Tokyo university of Science and agriculture, 2005, Tokyo, Japan Communication dans un congrès hal-00097959v1
Combined DFT / spectroscopic study of MoOx species interacting with TiO2 Jean-François Paul,Karim Hamraoui,Sylvain Cristol,Anne-Sophie Mamede,Edmond Payen International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities, 2005, Cracow, Poland Communication dans un congrès hal-00097910v1
Calculations of Chemical Shielding and Electric Field Gradient Tensors in Molecular Sieves Gurpreet Singh,S. Ganapathy,Jean-Paul Amoureux,Jean-François Paul,Sylvain Cristol XXI International Conference on Magnetic Resonance in Biological Systems, 2005, Hyderabad, India Communication dans un congrès hal-00097967v1
Etude ab-initio des surfaces (100) de MoS2 Jean-François Paul,Sylvain Cristol Séminaire théorique de l'Université de Caen, 2005, Caen, France Communication dans un congrès hal-00097957v1
DFT Studies of the HDS mechanism Jean-François Paul Séminaire: Idemitsu Research Laboratories, 2005, Chiba, Japan Communication dans un congrès hal-00101486v1
La modélisation au laboratoire de catalyse de Lille Sylvain Cristol,Karim Hamraoui,Jean-François Paul Journée « calcul numérique intensif en chimie et en physique » de l'USTL, 2005, Lille, France Communication dans un congrès hal-00097950v1
Thiophene hydrodesulfurization mechanism studied by density functional theory Sylvain Cristol,Jean-François Paul,Edouard Veilly,Christian Schovsbo,Edmond Payen EUROPACAT VII, 2005, Sofia, Bulgaria Communication dans un congrès hal-00097971v1
Cluster and periodic approaches for ab-initio calculation of NMR parameters in silicates and zeolites Sylvain Cristol,Jean-Paul Amoureux,S. Ganapathy,Jean-François Paul,Gurpreet Singhet al. EUROMAR / EENC 2005, 2005, Veldhoven, Netherlands Communication dans un congrès hal-00097968v1
Thiophene hydrodesulfurization mechanism studied by density functional theory Sylvain Cristol,Jean-François Paul,Edouard Veilly,Christian Schovsbo,Edmond Payen NIOK – NRCS-Catalysis Workshop, 2005, Utrecht, Netherlands Communication dans un congrès hal-00097845v1
Theoretical study of the adsorption of ethylene on Pd (111): comparison between hydrogenation and cracking reactions P. Sautet,J.F. Paul 3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97, 1997, Krakow, Poland Communication dans un congrès hal-00010547v1
Etude de l'adsorption et de la fragmentation de fragments CHx et C2Hx sur Pd(111) par des calculs de DFT périodiques J.F. Paul,P. Sautet Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96, 1996, Lille, France Communication dans un congrès hal-00010897v1
Chemisorption and transformation of hydrocarbons molecules on a Pd(111) surface: a periodic density functional study P. Sautet,J.F. Paul 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96, 1996, Tarragona, Spain Communication dans un congrès hal-00010651v1
Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study P. Sautet,J.F. Paul 11th International Congress on Catalysis, 30/06/96 - 5/07/96, 1996, Baltimore, United States Communication dans un congrès hal-00010312v1
Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study J.F. Paul,P. Sautet 1996, pp.1253-1262 Communication dans un congrès hal-00009787v1
Density functional periodic calculations for adsorption and diffusion on transition metal surfaces: H on Pd(111) P. Sautet,J.F. Paul CECAM Workshop on Recent Developments in Density Functional Theory, Computer Codes and Application in Chemistry and Physics, 1/03/94 - 3/03/94, 1994, Lyon, France Communication dans un congrès hal-00011325v1
Periodic density functional calculations of the adsorption of hydrogen on a (111) Pd surface J.F. Paul,P. Sautet 8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94, 1994, Berlin, Germany Communication dans un congrès hal-00010709v1
Steps, kinks and defects on a metal catalyst: a theoretical analysis of their influence on adsorption and reactivity P. Sautet,F. Delbecq,J.F. Paul Europacat-1, 12/09/93 - 17/09/93, 1993, Montpellier, France Communication dans un congrès hal-00010831v1

Poster de conférence (5)

On the tracks of surface dynamics of LaFeO3-based perovskites Elise Berrier,Shreya Nandi,Ahmed Addad,Marie-Hélène Chambrier,Anne-Sophie Mamedeet al. ICC 2024 - International Conference on Catalysis, Jul 2024, Lyon (FRANCE), France. 2024 Poster de conférence hal-04673441v1
Caractérisations ToF-SIMS et XPS de dépôts de produits de fission (I, Cs) après traitement thermique simulant les conditions de phase tardive d'un accident grave de centrale nucléaire Elouan Le Fessant,A-C Grégoire,Nicolas Nuns,Simon Pardis,Anne-Sophie Mamedeet al. Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022, May 2022, Dijon, France Poster de conférence hal-04291730v1
Liquid solid IR study of the interact of N compounds experiments and theory Karine Thomas,Ibrahim Khalil,Carlos Celis Cornejo,Jean-Francois Paul,Philippe Bazinet al. FCCAT, Jun 2019, Fréjus, France. Chem CatChem Poster de conférence hal-02171789v1
Reversible Mobility of Bulk Species in Perovskite Based Three Way Catalysis by Operando/in situ Analyses Shreya Nandi,Anne-Sophie Mamede,Jean-Francois Paul,Elise Berrier Tailor 2018, Jun 2018, Ystad, Sweden Poster de conférence hal-03516430v1
In situ and operando IR-ATR spectroscopy for investigation of solid-liquid interfaces by adsorption or catalytic processes for fuel purification Ibrahim Khalil,Carlos Celis Cornejo,Karine Thomas,V G Baldovino Medrano,Jean-François Paulet al. International Conference of the French Group on Zeolite, Mar 2018, Cabourg, France Poster de conférence hal-02018822v1