Jean-Francois Paul

Professeur des universités CNU : SECTION 31 - CHIMIE THEORIQUE, PHYSIQUE, ANALYTIQUE

UMR 8181 - UNITE DE CATALYSE ET DE CHIMIE DU SOLIDE

Publications

{ "response":{ "numFound":133, "start":0, "numFoundExact":true, "docs":[{ "citationRef_s":"RSC Adv., 2024, RSC Adv, 14 (31), pp.22540-22547. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d4ra03043e\">⟨10.1039/d4ra03043e⟩</a>", "citationFull_s":"Wilfried G. Kanhounnon, S. Gueddida, S. Koudjina, Frédéric Richard, G. Y. S. Atohoun, et al.. Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS 2.. RSC Adv., 2024, RSC Adv, 14 (31), pp.22540-22547. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d4ra03043e\">⟨10.1039/d4ra03043e⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04732105v1\">⟨hal-04732105⟩</a>", "title_s":["Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS 2."], "authFullName_s":["Wilfried G. Kanhounnon","S. Gueddida","S. Koudjina","Frédéric Richard","G. Y. S. Atohoun","Jean-Francois Paul","S. Lebègue","M. Badawi"], "halId_s":"hal-04732105", "docType_s":"ART", "producedDateY_i":2024 },{ "citationRef_s":"ICC 2024 - International Conference on Catalysis, Jul 2024, Lyon (FRANCE), France. 2024", "citationFull_s":"Elise Berrier, Shreya Nandi, Ahmed Addad, Marie-Hélène Chambrier, Anne-Sophie Mamede, et al.. On the tracks of surface dynamics of LaFeO3-based perovskites. ICC 2024 - International Conference on Catalysis, Jul 2024, Lyon (FRANCE), France. 2024. <a target=\"_blank\" href=\"https://hal.science/hal-04673441v1\">⟨hal-04673441⟩</a>", "title_s":["On the tracks of surface dynamics of LaFeO3-based perovskites"], "authFullName_s":["Elise Berrier","Shreya Nandi","Ahmed Addad","Marie-Hélène Chambrier","Anne-Sophie Mamede","Asma Tougerti","Jean-Sébastien Girardon","Martine Trentesaux","Pardis Simon","Jean-François Paul","Emiliano Fonda"], "halId_s":"hal-04673441", "docType_s":"POSTER", "producedDateY_i":2024 },{ "citationRef_s":"International Journal of Molecular Sciences, 2023, International Journal of Molecular Sciences, 24 (6), pp.5233. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/ijms24065233\">⟨10.3390/ijms24065233⟩</a>", "citationFull_s":"Alberto Mezzetti, Jean-Francois Paul, Winfried Leibl. Identification of a Ubiquinone-Ubiquinol Quinhydrone Complex in Bacterial Photosynthetic Membranes and Isolated Reaction Centers by Time-Resolved Infrared Spectroscopy. International Journal of Molecular Sciences, 2023, International Journal of Molecular Sciences, 24 (6), pp.5233. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/ijms24065233\">⟨10.3390/ijms24065233⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04133205v1\">⟨hal-04133205⟩</a>", "title_s":["Identification of a Ubiquinone-Ubiquinol Quinhydrone Complex in Bacterial Photosynthetic Membranes and Isolated Reaction Centers by Time-Resolved Infrared Spectroscopy"], "authFullName_s":["Alberto Mezzetti","Jean-Francois Paul","Winfried Leibl"], "halId_s":"hal-04133205", "docType_s":"ART", "producedDateY_i":2023 },{ "citationRef_s":"Catalysis Today, 2022, 405-406, pp.168-181. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2022.06.001\">⟨10.1016/j.cattod.2022.06.001⟩</a>", "citationFull_s":"Antoine Beuque, Hao Hu, Elise Berrier, Alexander Sachse, Jean-Francois Paul, et al.. How does the balance of metal and acid functions on the benchmark Mo/ZSM-5 catalyst drive the Methane dehydroaromatization reaction?. Catalysis Today, 2022, 405-406, pp.168-181. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2022.06.001\">⟨10.1016/j.cattod.2022.06.001⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03702974v1\">⟨hal-03702974⟩</a>", "title_s":["How does the balance of metal and acid functions on the benchmark Mo/ZSM-5 catalyst drive the Methane dehydroaromatization reaction?"], "authFullName_s":["Antoine Beuque","Hao Hu","Elise Berrier","Alexander Sachse","Jean-Francois Paul","Ludovic Pinard"], "halId_s":"hal-03702974", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Dalton Transactions, 2022, Dalton Transactions, 51 (42), pp.16170-16180. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d2dt02371g\">⟨10.1039/d2dt02371g⟩</a>", "citationFull_s":"Maeva Leloire, Philippe Nerisson, Frederique Pourpoint, Marielle Huvé, Jean-Francois Paul, et al.. Capture and immobilization of gaseous ruthenium tetroxide RuO4 in UiO-66-NH2 Metal-Organic Framework. Dalton Transactions, 2022, Dalton Transactions, 51 (42), pp.16170-16180. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/d2dt02371g\">⟨10.1039/d2dt02371g⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03839406v1\">⟨hal-03839406⟩</a>", "title_s":["Capture and immobilization of gaseous ruthenium tetroxide RuO4 in UiO-66-NH2 Metal-Organic Framework"], "authFullName_s":["Maeva Leloire","Philippe Nerisson","Frederique Pourpoint","Marielle Huvé","Jean-Francois Paul","Laurent Cantrel","Thierry Loiseau","Christophe Volkringer"], "halId_s":"hal-03839406", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"10th International Conference on Multiscale Materials Modeling (MMM10), Oct 2022, Baltimore, United States", "citationFull_s":"Valentin Delbecq, Tristan Albaret, Philippe Carrez, Patrick Cordier, Jean-François Paul, et al.. Numerical study of the mechanical properties of Mg2SiO4 glasses. 10th International Conference on Multiscale Materials Modeling (MMM10), Oct 2022, Baltimore, United States. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04095758v1\">⟨hal-04095758⟩</a>", "title_s":["Numerical study of the mechanical properties of Mg2SiO4 glasses"], "authFullName_s":["Valentin Delbecq","Tristan Albaret","Philippe Carrez","Patrick Cordier","Jean-François Paul","Silvio Pipolo"], "halId_s":"hal-04095758", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"2èmes Rencontres Rayonnement et Radio-Chimie (R3C), Institut de Chimie de Nice (ICN), Aug 2022, Nice, France", "citationFull_s":"Thierry Loiseau, Maeva Leloire, Till Bousquet, Sylvain Duval, Jean-Francois Paul, et al.. Capture de l’iode gazeux dans les matériaux de type MOF de la famille des UiO-n. 2èmes Rencontres Rayonnement et Radio-Chimie (R3C), Institut de Chimie de Nice (ICN), Aug 2022, Nice, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04287104v1\">⟨hal-04287104⟩</a>", "title_s":["Capture de l’iode gazeux dans les matériaux de type MOF de la famille des UiO-n"], "authFullName_s":["Thierry Loiseau","Maeva Leloire","Till Bousquet","Sylvain Duval","Jean-Francois Paul","Alain Moissette","Philippe Nerisson","Laurent Cantrel","Christophe Volkringer"], "halId_s":"hal-04287104", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"23rd International Mineralogical Association General Meeting (IMA 2022), Jul 2022, Lyon, France", "citationFull_s":"Valentin Delbecq, Philippe Carrez, Jean-Francois Paul, Silvio Pipolo, Patrick Cordier. Numerical study of the mechanical properties of Mg2SiO4 glasses. 23rd International Mineralogical Association General Meeting (IMA 2022), Jul 2022, Lyon, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04094900v1\">⟨hal-04094900⟩</a>", "title_s":["Numerical study of the mechanical properties of Mg2SiO4 glasses"], "authFullName_s":["Valentin Delbecq","Philippe Carrez","Jean-Francois Paul","Silvio Pipolo","Patrick Cordier"], "halId_s":"hal-04094900", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"European Association on Applications of Surface and Interface Analysis - ECASIA 2022, May 2022, Limerick, Ireland", "citationFull_s":"Elouan Le Fessant, Anne Cecile Gregoire, Nicolas Nuns, Pardis Simon, Anne-Sophie Mamede, et al.. 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. European Association on Applications of Surface and Interface Analysis - ECASIA 2022, May 2022, Limerick, Ireland. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04291756v1\">⟨hal-04291756⟩</a>", "title_s":["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"], "authFullName_s":["Elouan Le Fessant","Anne Cecile Gregoire","Nicolas Nuns","Pardis Simon","Anne-Sophie Mamede","Jean-Francois Paul","Laurent Cantrel"], "halId_s":"hal-04291756", "docType_s":"COMM", "producedDateY_i":2022 },{ "citationRef_s":"Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022, May 2022, Dijon, France", "citationFull_s":"Elouan Le Fessant, A-C Grégoire, Nicolas Nuns, Simon Pardis, Anne-Sophie Mamede, et al.. 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. Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022, May 2022, Dijon, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04291730v1\">⟨hal-04291730⟩</a>", "title_s":["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"], "authFullName_s":["Elouan Le Fessant","A-C Grégoire","Nicolas Nuns","Simon Pardis","Anne-Sophie Mamede","Jean-Francois Paul","Laurent Cantrel"], "halId_s":"hal-04291730", "docType_s":"POSTER", "producedDateY_i":2022 },{ "citationRef_s":"Chemistry - A European Journal, 2022, 28 (14), pp.e202104437. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/chem.202104437\">⟨10.1002/chem.202104437⟩</a>", "citationFull_s":"Maeva Leloire, Catherine Walshe, Philippe Devaux, Raynald Giovine, Sylvain Duval, et al.. Capture of Gaseous Iodine in Isoreticular Zirconium‐Based UiO‐n Metal‐Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic Investigation. Chemistry - A European Journal, 2022, 28 (14), pp.e202104437. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/chem.202104437\">⟨10.1002/chem.202104437⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03597224v1\">⟨hal-03597224⟩</a>", "title_s":["Capture of Gaseous Iodine in Isoreticular Zirconium‐Based UiO‐n Metal‐Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic Investigation"], "authFullName_s":["Maeva Leloire","Catherine Walshe","Philippe Devaux","Raynald Giovine","Sylvain Duval","Till Bousquet","Siwar Chibani","Jean-Francois Paul","Alain Moissette","Herve Vezin","Philippe Nerisson","Laurent Cantrel","Christophe Volkringer","Thierry Loiseau"], "halId_s":"hal-03597224", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Applied Catalysis B: Environmental, 2022, 309, pp.121274. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apcatb.2022.121274\">⟨10.1016/j.apcatb.2022.121274⟩</a>", "citationFull_s":"Antoine Beuque, Hu Hao, Elise Berrier, Nuno Batalha, Alexander Sachse, et al.. How do the products in methane dehydroaromatization impact the distinct stages of the reaction?. Applied Catalysis B: Environmental, 2022, 309, pp.121274. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apcatb.2022.121274\">⟨10.1016/j.apcatb.2022.121274⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03647187v1\">⟨hal-03647187⟩</a>", "title_s":["How do the products in methane dehydroaromatization impact the distinct stages of the reaction?"], "authFullName_s":["Antoine Beuque","Hu Hao","Elise Berrier","Nuno Batalha","Alexander Sachse","Jean-François Paul","Ludovic Pinard"], "halId_s":"hal-03647187", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Molecules, 2022, 27 (9), pp.2954. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules27092954\">⟨10.3390/molecules27092954⟩</a>", "citationFull_s":"Eric Osei-Agyemang, Jean-Francois Paul, Romain Lucas, Sylvie Foucaud, Sylvain Cristol, et al.. Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling. Molecules, 2022, 27 (9), pp.2954. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/molecules27092954\">⟨10.3390/molecules27092954⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04134980v1\">⟨hal-04134980⟩</a>", "title_s":["Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling"], "authFullName_s":["Eric Osei-Agyemang","Jean-Francois Paul","Romain Lucas","Sylvie Foucaud","Sylvain Cristol","Anne-Sophie Mamede","Nicolas Nuns","Ahmed Addad"], "halId_s":"hal-04134980", "docType_s":"ART", "producedDateY_i":2022 },{ "citationRef_s":"Catalysts, 2021, 11 (2), pp.282. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/catal11020282\">⟨10.3390/catal11020282⟩</a>", "citationFull_s":"Antoine Beuque, Matthias Barreau, Elise Berrier, Jean-François Paul, Nuno Batalha, et al.. Transformation of Dilute Ethylene at High Temperature on Micro- and Nano-Sized H-ZSM-5 Zeolites. Catalysts, 2021, 11 (2), pp.282. <a target=\"_blank\" href=\"https://dx.doi.org/10.3390/catal11020282\">⟨10.3390/catal11020282⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03157621v1\">⟨hal-03157621⟩</a>", "title_s":["Transformation of Dilute Ethylene at High Temperature on Micro- and Nano-Sized H-ZSM-5 Zeolites"], "authFullName_s":["Antoine Beuque","Matthias Barreau","Elise Berrier","Jean-François Paul","Nuno Batalha","Alexander Sachse","Ludovic Pinard"], "halId_s":"hal-03157621", "docType_s":"ART", "producedDateY_i":2021 },{ "citationRef_s":"Applied Catalysis B: Environmental, 2021, 296, pp.120330. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apcatb.2021.120330\">⟨10.1016/j.apcatb.2021.120330⟩</a>", "citationFull_s":"Shreya Nandi, Jiang Xiang Wu, Pardis Simon, Nicolas Nuns, Martine Trentesaux, et al.. 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). Applied Catalysis B: Environmental, 2021, 296, pp.120330. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apcatb.2021.120330\">⟨10.1016/j.apcatb.2021.120330⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03322791v1\">⟨hal-03322791⟩</a>", "title_s":["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)"], "authFullName_s":["Shreya Nandi","Jiang Xiang Wu","Pardis Simon","Nicolas Nuns","Martine Trentesaux","Asma Tougerti","Emiliano Fonda","Jean-Sébastien Girardon","Jean-François Paul","Anne-Sophie Mamede","Elise Berrier"], "halId_s":"hal-03322791", "docType_s":"ART", "producedDateY_i":2021 },{ "citationRef_s":"Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 712, pp.121890. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2021.121890\">⟨10.1016/j.susc.2021.121890⟩</a>", "citationFull_s":"Hao Hu, Sidi Souvi, Laurent Cantrel, Jean-François Paul. A DFT study of Iodine interaction with nuclear reactor cooling system surfaces under severe accident conditions. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 712, pp.121890. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2021.121890\">⟨10.1016/j.susc.2021.121890⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03647775v1\">⟨hal-03647775⟩</a>", "title_s":["A DFT study of Iodine interaction with nuclear reactor cooling system surfaces under severe accident conditions"], "authFullName_s":["Hao Hu","Sidi Souvi","Laurent Cantrel","Jean-François Paul"], "halId_s":"hal-03647775", "docType_s":"ART", "producedDateY_i":2021 },{ "citationRef_s":"Journal of Hazardous Materials, 2020, 409, pp.124519. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jhazmat.2020.124519\">⟨10.1016/j.jhazmat.2020.124519⟩</a>", "citationFull_s":"Dorel Obada, Houssam Hijazi, Jean-François Paul, Laurent Gasnot, Anne Cecile Gregoire, et al.. Chemical stability of caesium iodide deposits in air/steam atmosphere. Journal of Hazardous Materials, 2020, 409, pp.124519. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jhazmat.2020.124519\">⟨10.1016/j.jhazmat.2020.124519⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03539663v1\">⟨hal-03539663⟩</a>", "title_s":["Chemical stability of caesium iodide deposits in air/steam atmosphere"], "authFullName_s":["Dorel Obada","Houssam Hijazi","Jean-François Paul","Laurent Gasnot","Anne Cecile Gregoire","Anne Sophie Mamede","Laurent Cantrel"], "halId_s":"hal-03539663", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"ChemCatChem, 2020, 12 (7), pp.2066-2076. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201902053\">⟨10.1002/cctc.201902053⟩</a>", "citationFull_s":"Luz Zavala‐sanchez, Ibrahim Khalil, Laetitia Oliviero, Jean-François Paul, Françoise Maugé. Structure and Quantification of Edge Sites of WS 2 /Al 2 O 3 Catalysts Coupling IR/CO Spectroscopy and DFT Calculations. ChemCatChem, 2020, 12 (7), pp.2066-2076. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201902053\">⟨10.1002/cctc.201902053⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02968347v1\">⟨hal-02968347⟩</a>", "title_s":["Structure and Quantification of Edge Sites of WS 2 /Al 2 O 3 Catalysts Coupling IR/CO Spectroscopy and DFT Calculations"], "authFullName_s":["Luz Zavala‐sanchez","Ibrahim Khalil","Laetitia Oliviero","Jean-François Paul","Françoise Maugé"], "halId_s":"hal-02968347", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Dalton Transactions, 2020, Dalton Transactions, 49, pp.274-278. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c9dt04327f\">⟨10.1039/c9dt04327f⟩</a>", "citationFull_s":"Florian Joly, Pardis Simon, Xavier Trivelli, Mehdi Arab, Bertrand Morel, et al.. Direct conversion of uranium dioxide UO2 to uranium tetrafluoride UF4 using the fluorinated ionic liquid [Bmim][PF6]. Dalton Transactions, 2020, Dalton Transactions, 49, pp.274-278. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c9dt04327f\">⟨10.1039/c9dt04327f⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-04442361v1\">⟨hal-04442361⟩</a>", "title_s":["Direct conversion of uranium dioxide UO2 to uranium tetrafluoride UF4 using the fluorinated ionic liquid [Bmim][PF6]"], "authFullName_s":["Florian Joly","Pardis Simon","Xavier Trivelli","Mehdi Arab","Bertrand Morel","Pier Lorenzo Solari","Jean-Francois Paul","Philippe Moisy","Christophe Volkringer"], "halId_s":"hal-04442361", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b10472\">⟨10.1021/acs.jpcc.9b10472⟩</a>", "citationFull_s":"E. Blanco, Q. Gu, J. Couble, L. Martin, T. Onfroy, et al.. Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach. Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b10472\">⟨10.1021/acs.jpcc.9b10472⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02472130v1\">⟨hal-02472130⟩</a>", "title_s":["Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach"], "authFullName_s":["E. Blanco","Q. Gu","J. Couble","L. Martin","T. Onfroy","G. Costentin","Jean-Francois Paul","Carine Michel","S. Loridant"], "halId_s":"hal-02472130", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"ChemCatChem, 2020, 12 (4), pp.1095-1108. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201901560\">⟨10.1002/cctc.201901560⟩</a>", "citationFull_s":"Ibrahim Khalil, Carlos Celis Cornejo, Karine Thomas, Philippe Bazin, Arnaud Travert, et al.. In situ IR‐ATR study of the interaction of nitrogen heteroaromatic compounds with HY zeolites: experimental and theoretical approaches. ChemCatChem, 2020, 12 (4), pp.1095-1108. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201901560\">⟨10.1002/cctc.201901560⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02347138v1\">⟨hal-02347138⟩</a>", "title_s":["In situ IR‐ATR study of the interaction of nitrogen heteroaromatic compounds with HY zeolites: experimental and theoretical approaches"], "authFullName_s":["Ibrahim Khalil","Carlos Celis Cornejo","Karine Thomas","Philippe Bazin","Arnaud Travert","David Pérez-Martínez","Víctor Gabriel Baldovino-Medrano","Jean-François Paul","Françoise Maugé"], "halId_s":"hal-02347138", "docType_s":"ART", "producedDateY_i":2020 },{ "citationRef_s":"Séminaire, Nancy, Oct 2019, Nancy, France", "citationFull_s":"Jean-François Paul, Silvio Pipolo. Reaction coordinates for complex Transformations. Séminaire, Nancy, Oct 2019, Nancy, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03719556v1\">⟨hal-03719556⟩</a>", "title_s":["Reaction coordinates for complex Transformations"], "authFullName_s":["Jean-François Paul","Silvio Pipolo"], "halId_s":"hal-03719556", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"European Conference on Applications of Surface and Interface Analysis ECASIA 2019, Sep 2019, Dresden, Germany", "citationFull_s":"Shreya Nandi, Asma Tougerti, Jean-Sébastien Girardon, Nicolas Nuns, Pardis Simon, et al.. Highlighting the role of La-deficiency in LaFeO3 model catalyst for CO oxidation reaction by combination of surface analysis techniques. European Conference on Applications of Surface and Interface Analysis ECASIA 2019, Sep 2019, Dresden, Germany. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03514705v1\">⟨hal-03514705⟩</a>", "title_s":["Highlighting the role of La-deficiency in LaFeO3 model catalyst for CO oxidation reaction by combination of surface analysis techniques"], "authFullName_s":["Shreya Nandi","Asma Tougerti","Jean-Sébastien Girardon","Nicolas Nuns","Pardis Simon","Martine Trentesaux","Jean-Francois Paul","Elise Berrier","Anne-Sophie Mamede"], "halId_s":"hal-03514705", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Radioanalytical and Nuclear Chemistry, 2019, 321 (2), pp.591-598. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s10967-019-06612-8\">⟨10.1007/s10967-019-06612-8⟩</a>", "citationFull_s":"P. Nerisson, H. Hu, J.F. Paul, L. Cantrel, C. Vesin. Filtration tests of gaseous ruthenium tetroxide by sand bed and metallic filters. Journal of Radioanalytical and Nuclear Chemistry, 2019, 321 (2), pp.591-598. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s10967-019-06612-8\">⟨10.1007/s10967-019-06612-8⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02524798v1\">⟨hal-02524798⟩</a>", "title_s":["Filtration tests of gaseous ruthenium tetroxide by sand bed and metallic filters"], "authFullName_s":["P. Nerisson","H. Hu","J.F. Paul","L. Cantrel","C. Vesin"], "halId_s":"hal-02524798", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Physical Chemistry C, 2019, 123 (30), pp.18325-18335. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b02732\">⟨10.1021/acs.jpcc.9b02732⟩</a>", "citationFull_s":"Hao Hu, Danilo Oliveira de Souza, Elise Berrier, Jean-Francois Paul, Camille La Fontaine, et al.. 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. Journal of Physical Chemistry C, 2019, 123 (30), pp.18325-18335. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.9b02732\">⟨10.1021/acs.jpcc.9b02732⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02323776v1\">⟨hal-02323776⟩</a>", "title_s":["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"], "authFullName_s":["Hao Hu","Danilo Oliveira de Souza","Elise Berrier","Jean-Francois Paul","Camille La Fontaine","Valérie Briois","Sylvain Cristol","Asma Tougerti"], "halId_s":"hal-02323776", "docType_s":"ART", "producedDateY_i":2019 },{ "citationRef_s":"LEIS Users meeting, University of Twente, Jun 2019, Enschede, Netherlands", "citationFull_s":"Anne-Sophie Mamede, Shreya Nandi, Elise Berrier, Jean-Francois Paul. Surface enrichment of Fe species on LaFeO3 model catalysts for CO Oxidation Reaction by Combination of Surface Science Techniques. LEIS Users meeting, University of Twente, Jun 2019, Enschede, Netherlands. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03514784v1\">⟨hal-03514784⟩</a>", "title_s":["Surface enrichment of Fe species on LaFeO3 model catalysts for CO Oxidation Reaction by Combination of Surface Science Techniques"], "authFullName_s":["Anne-Sophie Mamede","Shreya Nandi","Elise Berrier","Jean-Francois Paul"], "halId_s":"hal-03514784", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"French Conference on Catalysis (FCCat2 2019), Jun 2019, Fréjus, France", "citationFull_s":"Anne Ponchel, Ajay Tomer, Bright T. Kusema, Frédéric Wyrwalski, Cédric Przybylski, et al.. Preparation of supported nickel-based catalysts with the aid of cyclodextrin for the direct amination of alcohols. French Conference on Catalysis (FCCat2 2019), Jun 2019, Fréjus, France. <a target=\"_blank\" href=\"https://hal.science/hal-02166172v1\">⟨hal-02166172⟩</a>", "title_s":["Preparation of supported nickel-based catalysts with the aid of cyclodextrin for the direct amination of alcohols"], "authFullName_s":["Anne Ponchel","Ajay Tomer","Bright T. Kusema","Frédéric Wyrwalski","Cédric Przybylski","Jean-François Paul","Eric Monflier","Marc Pera-Titus"], "halId_s":"hal-02166172", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"FCCAT, Jun 2019, Fréjus, France. Chem CatChem", "citationFull_s":"Karine Thomas, Ibrahim Khalil, Carlos Celis Cornejo, Jean-Francois Paul, Philippe Bazin, et al.. Liquid solid IR study of the interact of N compounds experiments and theory. FCCAT, Jun 2019, Fréjus, France. Chem CatChem. <a target=\"_blank\" href=\"https://hal.science/hal-02171789v1\">⟨hal-02171789⟩</a>", "title_s":["Liquid solid IR study of the interact of N compounds experiments and theory"], "authFullName_s":["Karine Thomas","Ibrahim Khalil","Carlos Celis Cornejo","Jean-Francois Paul","Philippe Bazin","Javier Perez-Ramirez","V G Baldovino Medrano","Francoise Maugé"], "halId_s":"hal-02171789", "docType_s":"POSTER", "producedDateY_i":2019 },{ "citationRef_s":"FCCAT2, Jun 2019, Fréjus, France", "citationFull_s":"Karine Thomas, Ibrahim Khalil, Carlos Celis Cornejo, Jean-Francois Paul, Philippe Bazin, et al.. Liquid-solid IR study of the interaction of N-compounds with HY zeolites. Experimental and theoretical approaches. FCCAT2, Jun 2019, Fréjus, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516304v1\">⟨hal-03516304⟩</a>", "title_s":["Liquid-solid IR study of the interaction of N-compounds with HY zeolites. Experimental and theoretical approaches"], "authFullName_s":["Karine Thomas","Ibrahim Khalil","Carlos Celis Cornejo","Jean-Francois Paul","Philippe Bazin","David J. Pérez-Martínez","Víctor G. Baldovino-Medrano","Françoise Maugé"], "halId_s":"hal-03516304", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Fundamental of Adsorption, May 2019, Cairns, Australia", "citationFull_s":"Siwar Chibani, Romain Gailla, Jean-Francois Paul, François-Xavier Coudert. Trapping of radionuclides by porous materials : MOF and zeolites. Fundamental of Adsorption, May 2019, Cairns, Australia. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516319v1\">⟨hal-03516319⟩</a>", "title_s":["Trapping of radionuclides by porous materials : MOF and zeolites"], "authFullName_s":["Siwar Chibani","Romain Gailla","Jean-Francois Paul","François-Xavier Coudert"], "halId_s":"hal-03516319", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"MACS 2019, May 2019, Cabourg, France", "citationFull_s":"Karine Thomas, Ibrahim Khalil, Carlos Celis Cornejo, Jean-Francois Paul, Philippe Bazin, et al.. Development of in situ liquid-solid IR-ATR methodology for the study of pyridine and indole adsorption on zeolites. MACS 2019, May 2019, Cabourg, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516256v1\">⟨hal-03516256⟩</a>", "title_s":["Development of in situ liquid-solid IR-ATR methodology for the study of pyridine and indole adsorption on zeolites"], "authFullName_s":["Karine Thomas","Ibrahim Khalil","Carlos Celis Cornejo","Jean-Francois Paul","Philippe Bazin","Arnaud Travert","David J. Pérez-Martínez","Víctor G. Baldovino-Medrano","Françoise Maugé"], "halId_s":"hal-03516256", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"International Symposium on Green Chemistry (ISGC 2019), May 2019, La Rochelle, France", "citationFull_s":"Marc Pera-Titus, Ajay Singh Tomer, Bright T. Kusema, Cédric Przybylski, Jean-François Paul, et al.. Cyclodextrin-assisted low-metal Ni-Pd/Al2O3 bimetallic catalysts for the direct amination of aliphatic alcohols. International Symposium on Green Chemistry (ISGC 2019), May 2019, La Rochelle, France. <a target=\"_blank\" href=\"https://hal.science/hal-02166161v1\">⟨hal-02166161⟩</a>", "title_s":["Cyclodextrin-assisted low-metal Ni-Pd/Al2O3 bimetallic catalysts for the direct amination of aliphatic alcohols"], "authFullName_s":["Marc Pera-Titus","Ajay Singh Tomer","Bright T. Kusema","Cédric Przybylski","Jean-François Paul","Eric Monflier","Anne Ponchel"], "halId_s":"hal-02166161", "docType_s":"COMM", "producedDateY_i":2019 },{ "citationRef_s":"Journal of Physical Chemistry C, 2018, 122 (46), pp.26401-26408. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.8b06931\">⟨10.1021/acs.jpcc.8b06931⟩</a>", "citationFull_s":"H. Hijazi, L. Cantrel, J.-F. Paul. Reactivity of Silver Iodide (β-AgI) Surfaces A Density Functional Theory Study. Journal of Physical Chemistry C, 2018, 122 (46), pp.26401-26408. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.8b06931\">⟨10.1021/acs.jpcc.8b06931⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02881822v1\">⟨hal-02881822⟩</a>", "title_s":["Reactivity of Silver Iodide (β-AgI) Surfaces A Density Functional Theory Study"], "authFullName_s":["H. Hijazi","L. Cantrel","J.-F. Paul"], "halId_s":"hal-02881822", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"Surface and Interface Analysis, 2018, 50 (11), pp.1018-1024. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/sia.6450\">⟨10.1002/sia.6450⟩</a>", "citationFull_s":"Shreya Nandi, Dimitri Blanck, Thomas Carlier, Marie-Hélène Chambrier, Anne-Sophie Mamede, et al.. LaFeO 3 thin films as relevant models for the surface investigation of 3-way catalysts. Surface and Interface Analysis, 2018, 50 (11), pp.1018-1024. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/sia.6450\">⟨10.1002/sia.6450⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02309188v1\">⟨hal-02309188⟩</a>", "title_s":["LaFeO 3 thin films as relevant models for the surface investigation of 3-way catalysts"], "authFullName_s":["Shreya Nandi","Dimitri Blanck","Thomas Carlier","Marie-Hélène Chambrier","Anne-Sophie Mamede","Martine Trentesaux","Pardis Simon","Nicolas Nuns","Pascal Roussel","Anthony Ferri","Jean-Francois Paul","Elise Berrier"], "halId_s":"hal-02309188", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Aug 2018, Yokohama, Japan", "citationFull_s":"M. Pera-Titus, A. Tomer, F. Wyrwalski, C. Przybylski, J.-F. Paul, et al.. Facile preparation of Ni/Al₂O₃ catalytic formulations with the aid of cyclodextrin complexes for the direct amination of aliphatic alcohols with NH₃. The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Aug 2018, Yokohama, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-01972530v1\">⟨hal-01972530⟩</a>", "title_s":["Facile preparation of Ni/Al₂O₃ catalytic formulations with the aid of cyclodextrin complexes for the direct amination of aliphatic alcohols with NH₃"], "authFullName_s":["M. Pera-Titus","A. Tomer","F. Wyrwalski","C. Przybylski","J.-F. Paul","E. Monflier","A. Ponchel"], "halId_s":"hal-01972530", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8, Aug 2018, Yokohama, Japan", "citationFull_s":"Pardis Simon, Anne-Sophie Mamede, Martine Trentesaux, Anita Borowiec, Mickael Capron, et al.. FeMo-based catalysts for acrolein production : an in situ X-ray Photoelectron Spectroscopy study. 8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8, Aug 2018, Yokohama, Japan. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03515093v1\">⟨hal-03515093⟩</a>", "title_s":["FeMo-based catalysts for acrolein production : an in situ X-ray Photoelectron Spectroscopy study"], "authFullName_s":["Pardis Simon","Anne-Sophie Mamede","Martine Trentesaux","Anita Borowiec","Mickael Capron","Franck Dumeignil","Jean-Jacques Gallet","Fabrice Bournel","Jean-Francois Paul"], "halId_s":"hal-03515093", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Tailor 2018, Jun 2018, Ystad, Sweden", "citationFull_s":"Shreya Nandi, Anne-Sophie Mamede, Jean-Francois Paul, Elise Berrier. Reversible Mobility of Bulk Species in Perovskite Based Three Way Catalysis by Operando/in situ Analyses. Tailor 2018, Jun 2018, Ystad, Sweden. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516430v1\">⟨hal-03516430⟩</a>", "title_s":["Reversible Mobility of Bulk Species in Perovskite Based Three Way Catalysis by Operando/in situ Analyses"], "authFullName_s":["Shreya Nandi","Anne-Sophie Mamede","Jean-Francois Paul","Elise Berrier"], "halId_s":"hal-03516430", "docType_s":"POSTER", "producedDateY_i":2018 },{ "citationRef_s":"Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018, Jun 2018, Villeneuve d'Ascq, France", "citationFull_s":"Hao Hu, Sidi Souvi, Laurent Cantrel, Jean-Francois Paul. Étude de la réactivité d’espèces iodées sur des surface d’oxyde de fer et de chrome. Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018, Jun 2018, Villeneuve d'Ascq, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516406v1\">⟨hal-03516406⟩</a>", "title_s":["Étude de la réactivité d’espèces iodées sur des surface d’oxyde de fer et de chrome"], "authFullName_s":["Hao Hu","Sidi Souvi","Laurent Cantrel","Jean-Francois Paul"], "halId_s":"hal-03516406", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Elspec 2018, Jun 2018, Biarritz, France", "citationFull_s":"Shreya Nandi, Anne-Sophie Mamede, Jean-Francois Paul, Elise Berrier. Etude spectroscopique combinée (XPS, LEIS, ToF-SIMS) de catalyseurs trois voies modèles à base de pérovskite. Elspec 2018, Jun 2018, Biarritz, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516345v1\">⟨hal-03516345⟩</a>", "title_s":["Etude spectroscopique combinée (XPS, LEIS, ToF-SIMS) de catalyseurs trois voies modèles à base de pérovskite"], "authFullName_s":["Shreya Nandi","Anne-Sophie Mamede","Jean-Francois Paul","Elise Berrier"], "halId_s":"hal-03516345", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018, Jun 2018, Biarritz, France", "citationFull_s":"Anne-Sophie Mamede, Shreya Nandi, Elise Berrier, Jean-Francois Paul. Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS/LEIS/ToF-SIMS. 8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018, Jun 2018, Biarritz, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03515320v1\">⟨hal-03515320⟩</a>", "title_s":["Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS/LEIS/ToF-SIMS"], "authFullName_s":["Anne-Sophie Mamede","Shreya Nandi","Elise Berrier","Jean-Francois Paul"], "halId_s":"hal-03515320", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Gecat 2018, May 2018, Trégunc, France", "citationFull_s":"Hao Hu, Sidi Souvi, Laurent Cantrel, Jean-Francois Paul. Étude Théorique de l’Interaction entre l’Iode et les Surfaces d’Oxyde. Gecat 2018, May 2018, Trégunc, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516388v1\">⟨hal-03516388⟩</a>", "title_s":["Étude Théorique de l’Interaction entre l’Iode et les Surfaces d’Oxyde"], "authFullName_s":["Hao Hu","Sidi Souvi","Laurent Cantrel","Jean-Francois Paul"], "halId_s":"hal-03516388", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"LEIS Users meeting, May 2018, Londres, United Kingdom", "citationFull_s":"Anne-Sophie Mamede, Shreya Nandi, Elise Berrier, Jean-Francois Paul. Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS / LEIS / ToF-SIMS. LEIS Users meeting, May 2018, Londres, United Kingdom. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03515298v1\">⟨hal-03515298⟩</a>", "title_s":["Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS / LEIS / ToF-SIMS"], "authFullName_s":["Anne-Sophie Mamede","Shreya Nandi","Elise Berrier","Jean-Francois Paul"], "halId_s":"hal-03515298", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"International Conference of the French Group on Zeolite, Mar 2018, Cabourg, France", "citationFull_s":"Ibrahim Khalil, Carlos Celis Cornejo, Karine Thomas, V G Baldovino Medrano, Jean-François Paul, et al.. In situ and operando IR-ATR spectroscopy for investigation of solid-liquid interfaces by adsorption or catalytic processes for fuel purification. International Conference of the French Group on Zeolite, Mar 2018, Cabourg, France. <a target=\"_blank\" href=\"https://hal.science/hal-02018822v1\">⟨hal-02018822⟩</a>", "title_s":["In situ and operando IR-ATR spectroscopy for investigation of solid-liquid interfaces by adsorption or catalytic processes for fuel purification"], "authFullName_s":["Ibrahim Khalil","Carlos Celis Cornejo","Karine Thomas","V G Baldovino Medrano","Jean-François Paul","Françoise Maugé"], "halId_s":"hal-02018822", "docType_s":"POSTER", "producedDateY_i":2018 },{ "citationRef_s":"Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA], Mar 2018, Rueil-Malmaison, France", "citationFull_s":"Fatah Chiter, Asma Tougerti, Sylvain Cristol, Jean-Francois Paul. Adsorption of the Complex on the TiO2(110) surface in presence of water : Ab initio molecular dynamics studies. Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA], Mar 2018, Rueil-Malmaison, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516099v1\">⟨hal-03516099⟩</a>", "title_s":["Adsorption of the Complex on the TiO2(110) surface in presence of water : Ab initio molecular dynamics studies"], "authFullName_s":["Fatah Chiter","Asma Tougerti","Sylvain Cristol","Jean-Francois Paul"], "halId_s":"hal-03516099", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA], Mar 2018, Rueil Malmaison, France", "citationFull_s":"Ibrahim Khalil, Carlos Celis Cornejo, P. Baldovino Medrano, Jean-François Paul, Karine Thomas, et al.. In situ and operando IR spectroscopy for investigation of solid-liquid interfaces during fuel purification by adsorption or catalytic processes. Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA], Mar 2018, Rueil Malmaison, France. <a target=\"_blank\" href=\"https://hal.science/hal-02015619v1\">⟨hal-02015619⟩</a>", "title_s":["In situ and operando IR spectroscopy for investigation of solid-liquid interfaces during fuel purification by adsorption or catalytic processes"], "authFullName_s":["Ibrahim Khalil","Carlos Celis Cornejo","P. Baldovino Medrano","Jean-François Paul","Karine Thomas","Arnaud Travert","Françoise Maugé"], "halId_s":"hal-02015619", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"GFZ 2018, Mar 2018, Cabourg, France", "citationFull_s":"Siwar Chibani, Laurent Cantrel, Jean-Francois Paul. Piégeage des espèces radioactives volatiles sur des adsorbants poreux. GFZ 2018, Mar 2018, Cabourg, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516377v1\">⟨hal-03516377⟩</a>", "title_s":["Piégeage des espèces radioactives volatiles sur des adsorbants poreux"], "authFullName_s":["Siwar Chibani","Laurent Cantrel","Jean-Francois Paul"], "halId_s":"hal-03516377", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"34th GFZ 2018, 1st International Edition, Mar 2018, Cabourg, France", "citationFull_s":"Tomáš Bučko, Siwar Chibani, Jean-Francois Paul, Laurent Cantrel, Michael Badawi. Strong trapping of iodomethane by silver mordenite: a mechanistic description by ab initio molecular dynamics. 34th GFZ 2018, 1st International Edition, Mar 2018, Cabourg, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03516366v1\">⟨hal-03516366⟩</a>", "title_s":["Strong trapping of iodomethane by silver mordenite: a mechanistic description by ab initio molecular dynamics"], "authFullName_s":["Tomáš Bučko","Siwar Chibani","Jean-Francois Paul","Laurent Cantrel","Michael Badawi"], "halId_s":"hal-03516366", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Groupe Français des Zéolithes (GFZ)- 1st International Edition, Mar 2018, Cabourg, France", "citationFull_s":"Siwar Chibani, Michael Badawi, Thierry Loiseau, Christophe Volkringer, Laurent Cantrel, et al.. Capture of radionuclides by porous materials : Metal-Organic Framework and zeolites. Groupe Français des Zéolithes (GFZ)- 1st International Edition, Mar 2018, Cabourg, France. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-02318830v1\">⟨hal-02318830⟩</a>", "title_s":["Capture of radionuclides by porous materials : Metal-Organic Framework and zeolites"], "authFullName_s":["Siwar Chibani","Michael Badawi","Thierry Loiseau","Christophe Volkringer","Laurent Cantrel","Jean-Francois Paul"], "halId_s":"hal-02318830", "docType_s":"COMM", "producedDateY_i":2018 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2018, Physical Chemistry Chemical Physics, 20, pp.16770. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C8CP01950A\">⟨10.1039/C8CP01950A⟩</a>", "citationFull_s":"Siwar Chibani, Michael Badawi, Thierry Loiseau, Christophe Volkringer, Laurent Cantrel, et al.. A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites. Physical Chemistry Chemical Physics, 2018, Physical Chemistry Chemical Physics, 20, pp.16770. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C8CP01950A\">⟨10.1039/C8CP01950A⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-02318983v1\">⟨hal-02318983⟩</a>", "title_s":["A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites"], "authFullName_s":["Siwar Chibani","Michael Badawi","Thierry Loiseau","Christophe Volkringer","Laurent Cantrel","Jean-Francois Paul"], "halId_s":"hal-02318983", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"Journal of Catalysis, 2018, 368, pp.172 - 189. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2018.10.002\">⟨10.1016/j.jcat.2018.10.002⟩</a>", "citationFull_s":"Ajay Tomer, Bright Kusema, Jean-François Paul, Cédric Przybylski, Eric Monflier, et al.. Cyclodextrin-assisted low-metal Ni-Pd/Al2O3 bimetallic catalysts for the direct amination of aliphatic alcohols. Journal of Catalysis, 2018, 368, pp.172 - 189. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2018.10.002\">⟨10.1016/j.jcat.2018.10.002⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01901874v1\">⟨hal-01901874⟩</a>", "title_s":["Cyclodextrin-assisted low-metal Ni-Pd/Al2O3 bimetallic catalysts for the direct amination of aliphatic alcohols"], "authFullName_s":["Ajay Tomer","Bright Kusema","Jean-François Paul","Cédric Przybylski","Eric Monflier","Marc Pera-Titus","Anne Ponchel"], "halId_s":"hal-01901874", "docType_s":"ART", "producedDateY_i":2018 },{ "citationRef_s":"Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 666, pp.44-52. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2017.08.005\">⟨10.1016/j.susc.2017.08.005⟩</a>", "citationFull_s":"Sidi M.O. Souvi, M. Badawi, F. Virot, S. Cristol, L. Cantrel, et al.. Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface A first-principles investigation. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 666, pp.44-52. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2017.08.005\">⟨10.1016/j.susc.2017.08.005⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02552696v1\">⟨hal-02552696⟩</a>", "title_s":["Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface A first-principles investigation"], "authFullName_s":["Sidi M.O. Souvi","M. Badawi","F. Virot","S. Cristol","L. Cantrel","J.-F. Paul"], "halId_s":"hal-02552696", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"Journal of Catalysis, 2017, 356, pp.111-124. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2017.10.006\">⟨10.1016/j.jcat.2017.10.006⟩</a>", "citationFull_s":"Ajay Tomer, Frédéric Wyrwalski, Cédric Przybylski, Jean-François Paul, Eric Monflier, et al.. 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. Journal of Catalysis, 2017, 356, pp.111-124. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2017.10.006\">⟨10.1016/j.jcat.2017.10.006⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01688064v1\">⟨hal-01688064⟩</a>", "title_s":["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"], "authFullName_s":["Ajay Tomer","Frédéric Wyrwalski","Cédric Przybylski","Jean-François Paul","Eric Monflier","Marc Pera-Titus","Anne Ponchel"], "halId_s":"hal-01688064", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2017, 40, pp.27530--27543. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp05562e\">⟨10.1039/c7cp05562e⟩</a>", "citationFull_s":"T. Bučko, S. Chibani, J.-F. Paul, L. Cantrel, M. Badawi. Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: An ab initio molecular dynamics study. Physical Chemistry Chemical Physics, 2017, 40, pp.27530--27543. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c7cp05562e\">⟨10.1039/c7cp05562e⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02940137v1\">⟨hal-02940137⟩</a>", "title_s":["Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: An ab initio molecular dynamics study"], "authFullName_s":["T. Bučko","S. Chibani","J.-F. Paul","L. Cantrel","M. Badawi"], "halId_s":"hal-02940137", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"ChemCatChem, 2017, 9 (12), pp.2383 - 2389. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201700110\">⟨10.1002/cctc.201700110⟩</a>", "citationFull_s":"Dimitri Blanck, Elise Berrier, Jean-François Paul. First-Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 3. ChemCatChem, 2017, 9 (12), pp.2383 - 2389. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/cctc.201700110\">⟨10.1002/cctc.201700110⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01913137v1\">⟨hal-01913137⟩</a>", "title_s":["First-Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 3"], "authFullName_s":["Dimitri Blanck","Elise Berrier","Jean-François Paul"], "halId_s":"hal-01913137", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"Catalysis Today, 2017, 283, pp.151 - 157. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2016.03.045\">⟨10.1016/j.cattod.2016.03.045⟩</a>", "citationFull_s":"Elise Berrier, Dimitri Blanck, Anke Schön, Anne-Sophie Mamede, Christophe Dujardin, et al.. 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). Catalysis Today, 2017, 283, pp.151 - 157. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2016.03.045\">⟨10.1016/j.cattod.2016.03.045⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01643151v1\">⟨hal-01643151⟩</a>", "title_s":["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)"], "authFullName_s":["Elise Berrier","Dimitri Blanck","Anke Schön","Anne-Sophie Mamede","Christophe Dujardin","Jean-Philippe Dacquin","Pascal Granger","Jean-François Paul"], "halId_s":"hal-01643151", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"Journal of Chemical Education, 2017, 94 (6), pp.675-689. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jchemed.6b00611\">⟨10.1021/acs.jchemed.6b00611⟩</a>", "citationFull_s":"Franck Dumeignil, Jean-François Paul, Sébastien Paul. Heterogeneous Catalysis with Renewed Attention: Principles, Theories, and Concepts. Journal of Chemical Education, 2017, 94 (6), pp.675-689. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jchemed.6b00611\">⟨10.1021/acs.jchemed.6b00611⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01772442v1\">⟨hal-01772442⟩</a>", "title_s":["Heterogeneous Catalysis with Renewed Attention: Principles, Theories, and Concepts"], "authFullName_s":["Franck Dumeignil","Jean-François Paul","Sébastien Paul"], "halId_s":"hal-01772442", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"Microporous and Mesoporous Materials, 2017, 239, pp.111-122. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.micromeso.2016.09.047\">⟨10.1016/j.micromeso.2016.09.047⟩</a>", "citationFull_s":"M. Chebbi, S. Chibani, Jean-François Paul, Laurent Cantrel, Michael Badawi. Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite. Microporous and Mesoporous Materials, 2017, 239, pp.111-122. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.micromeso.2016.09.047\">⟨10.1016/j.micromeso.2016.09.047⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02551311v1\">⟨hal-02551311⟩</a>", "title_s":["Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite"], "authFullName_s":["M. Chebbi","S. Chibani","Jean-François Paul","Laurent Cantrel","Michael Badawi"], "halId_s":"hal-02551311", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"ACS Catalysis, 2017, 7 (3), pp.2022-2032. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acscatal.6b03554\">⟨10.1021/acscatal.6b03554⟩</a>", "citationFull_s":"Duc Hanh Nguyen, Xavier Trivelli, Frédéric Capet, Jean-François Paul, Franck Dumeignil, et al.. Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding. ACS Catalysis, 2017, 7 (3), pp.2022-2032. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acscatal.6b03554\">⟨10.1021/acscatal.6b03554⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01772439v1\">⟨hal-01772439⟩</a>", "title_s":["Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding"], "authFullName_s":["Duc Hanh Nguyen","Xavier Trivelli","Frédéric Capet","Jean-François Paul","Franck Dumeignil","Régis M. Gauvin"], "halId_s":"hal-01772439", "docType_s":"ART", "producedDateY_i":2017 },{ "citationRef_s":"18èmes Journées Cyclodextrines, 2017, Lens, France", "citationFull_s":"A. Tomer, F. Wyrwalski, C. Przybylski, J.-F. Paul, E. Monflier, et al.. «Direct amination of alcohols by cyclodextrin-assisted Ni/Al₂O₃ catalysts». 18èmes Journées Cyclodextrines, 2017, Lens, France. <a target=\"_blank\" href=\"https://hal.science/hal-01726459v1\">⟨hal-01726459⟩</a>", "title_s":["«Direct amination of alcohols by cyclodextrin-assisted Ni/Al₂O₃ catalysts»"], "authFullName_s":["A. Tomer","F. Wyrwalski","C. Przybylski","J.-F. Paul","E. Monflier","M. Pera-Titus","A. Ponchel"], "halId_s":"hal-01726459", "docType_s":"COMM", "producedDateY_i":2017 },{ "citationRef_s":"Collaborative Conference on Crystal Growth 3CG 2016, Sep 2016, San Sebastian, Spain", "citationFull_s":"Murielle Rivenet, Anne-Lise Vitart, Blaise Haidon, Thibaud Delahaye, Pascal Roussel, et al.. Crystal Growth and Design of Neodynium Oxide Precursors and Implementation to Actinides. Collaborative Conference on Crystal Growth 3CG 2016, Sep 2016, San Sebastian, Spain. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-02331554v1\">⟨hal-02331554⟩</a>", "title_s":["Crystal Growth and Design of Neodynium Oxide Precursors and Implementation to Actinides"], "authFullName_s":["Murielle Rivenet","Anne-Lise Vitart","Blaise Haidon","Thibaud Delahaye","Pascal Roussel","Jean-Francois Paul","Francis Abraham","Stéphane Grandjean","Bénédicte Arab-Chapelet"], "halId_s":"hal-02331554", "docType_s":"COMM", "producedDateY_i":2016 },{ "citationRef_s":"Applied Surface Science, 2016, 369, pp.510-519. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apsusc.2016.01.185\">⟨10.1016/j.apsusc.2016.01.185⟩</a>", "citationFull_s":"Anne Sophie Mamede, Nicolas Nuns, Anne-Lise Cristol, Laurent Cantrel, Sidi Ould Souvi, et al.. Multitechnique characterisation of 304L surface states oxidised at high temperature in steam and air atmospheres. Applied Surface Science, 2016, 369, pp.510-519. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.apsusc.2016.01.185\">⟨10.1016/j.apsusc.2016.01.185⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-01285956v1\">⟨hal-01285956⟩</a>", "title_s":["Multitechnique characterisation of 304L surface states oxidised at high temperature in steam and air atmospheres"], "authFullName_s":["Anne Sophie Mamede","Nicolas Nuns","Anne-Lise Cristol","Laurent Cantrel","Sidi Ould Souvi","Sylvain Cristol","Jean-Francois Paul"], "halId_s":"hal-01285956", "docType_s":"ART", "producedDateY_i":2016 },{ "citationRef_s":"Journal of Physical Chemistry C, 2016, 120 (16), pp.8759 - 8771. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.6b01460\">⟨10.1021/acs.jpcc.6b01460⟩</a>", "citationFull_s":"Eric Osei-Agyemang, Jean-François Paul, Romain Lucas, Sylvie Foucaud, Sylvain Cristol. Oxidation and Equilibrium Morphology of Zirconium Carbide Low Index Surfaces Using DFT and Atomistic Thermodynamic Modeling. Journal of Physical Chemistry C, 2016, 120 (16), pp.8759 - 8771. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/acs.jpcc.6b01460\">⟨10.1021/acs.jpcc.6b01460⟩</a>. <a target=\"_blank\" href=\"https://unilim.hal.science/hal-01877726v1\">⟨hal-01877726⟩</a>", "title_s":["Oxidation and Equilibrium Morphology of Zirconium Carbide Low Index Surfaces Using DFT and Atomistic Thermodynamic Modeling"], "authFullName_s":["Eric Osei-Agyemang","Jean-François Paul","Romain Lucas","Sylvie Foucaud","Sylvain Cristol"], "halId_s":"hal-01877726", "docType_s":"ART", "producedDateY_i":2016 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2016, Phys. Chem. Chem. Phys., 18 (29), pp.19567-19573. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C6CP02353C\">⟨10.1039/C6CP02353C⟩</a>", "citationFull_s":"Gina Smith, Jean-Sebastien Girardon, Jean-Francois Paul, Elise Berrier. Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS. Physical Chemistry Chemical Physics, 2016, Phys. Chem. Chem. Phys., 18 (29), pp.19567-19573. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/C6CP02353C\">⟨10.1039/C6CP02353C⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-02309221v1\">⟨hal-02309221⟩</a>", "title_s":["Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS"], "authFullName_s":["Gina Smith","Jean-Sebastien Girardon","Jean-Francois Paul","Elise Berrier"], "halId_s":"hal-02309221", "docType_s":"ART", "producedDateY_i":2016 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2015, 17 (33), pp.21401-21413. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c5cp03031e\">⟨10.1039/c5cp03031e⟩</a>", "citationFull_s":"Eric Osei-Agyemang, Jean-François Paul, Romain Lucas, Sylvie Foucaud, Sylvain Cristol. Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H 2 O: a combined periodic DFT and atomistic thermodynamic study. Physical Chemistry Chemical Physics, 2015, 17 (33), pp.21401-21413. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c5cp03031e\">⟨10.1039/c5cp03031e⟩</a>. <a target=\"_blank\" href=\"https://unilim.hal.science/hal-02573711v1\">⟨hal-02573711⟩</a>", "title_s":["Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H 2 O: a combined periodic DFT and atomistic thermodynamic study"], "authFullName_s":["Eric Osei-Agyemang","Jean-François Paul","Romain Lucas","Sylvie Foucaud","Sylvain Cristol"], "halId_s":"hal-02573711", "docType_s":"ART", "producedDateY_i":2015 },{ "citationRef_s":"Comptes Rendus. Chimie, 2014, 17 (7-8), pp.808-817. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.crci.2014.01.018\">⟨10.1016/j.crci.2014.01.018⟩</a>", "citationFull_s":"Xavier Sécordel, Asma Tougerti, Sylvain Cristol, Christophe Dujardin, Dimitri Blanck, et al.. TiO2-anatase-supported oxorhenate catalysts prepared by oxidative redispersion of metal Re0 for methanol conversion to methylal: A multi-technique in situ/operando study. Comptes Rendus. Chimie, 2014, 17 (7-8), pp.808-817. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.crci.2014.01.018\">⟨10.1016/j.crci.2014.01.018⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-03301581v1\">⟨hal-03301581⟩</a>", "title_s":["TiO2-anatase-supported oxorhenate catalysts prepared by oxidative redispersion of metal Re0 for methanol conversion to methylal: A multi-technique in situ/operando study"], "authFullName_s":["Xavier Sécordel","Asma Tougerti","Sylvain Cristol","Christophe Dujardin","Dimitri Blanck","Jean-Charles Morin","Mickaël Capron","Anne-Sophie Mamede","Jean-François Paul","Marie-Angélique Languille","Angelika Brückner","Élise Berrier"], "halId_s":"hal-03301581", "docType_s":"ART", "producedDateY_i":2014 },{ "citationRef_s":"Journal of Physical Chemistry C, 2014, 118 (24), pp.12952-12961. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp503208n\">⟨10.1021/jp503208n⟩</a>", "citationFull_s":"Eric Osei-Agyemang, Jean-François Paul, Romain Lucas, Sylvie Foucaud, Sylvain Cristol. Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface. Journal of Physical Chemistry C, 2014, 118 (24), pp.12952-12961. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp503208n\">⟨10.1021/jp503208n⟩</a>. <a target=\"_blank\" href=\"https://unilim.hal.science/hal-01078740v1\">⟨hal-01078740⟩</a>", "title_s":["Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface"], "authFullName_s":["Eric Osei-Agyemang","Jean-François Paul","Romain Lucas","Sylvie Foucaud","Sylvain Cristol"], "halId_s":"hal-01078740", "docType_s":"ART", "producedDateY_i":2014 },{ "citationRef_s":"Berlin Cardiovascular Development Meeting 2013, Sep 2013, Berlin, Germany", "citationFull_s":"Jean-Marc Schleich, Tariq Abdulla, Lucile Houyel, Jean-François Paul, Ron Summers, et al.. A method for accurate, non-destructive diagnosis of congenital heart defects from heart specimens. Berlin Cardiovascular Development Meeting 2013, Sep 2013, Berlin, Germany. <a target=\"_blank\" href=\"https://inserm.hal.science/inserm-00872020v1\">⟨inserm-00872020⟩</a>", "title_s":["A method for accurate, non-destructive diagnosis of congenital heart defects from heart specimens"], "authFullName_s":["Jean-Marc Schleich","Tariq Abdulla","Lucile Houyel","Jean-François Paul","Ron Summers","Jean-Louis Dillenseger"], "halId_s":"inserm-00872020", "docType_s":"COMM", "producedDateY_i":2013 },{ "citationRef_s":"Angewandte Chemie International Edition, 2013, 52, pp.6440. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ange.201300538\">⟨10.1002/ange.201300538⟩</a>", "citationFull_s":"Asma Tougerti, Elise Berrier, Anne-Sophie Mamede, Camille La Fontaine, Valérie Briois, et al.. Synergy between XANES spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenium Oxide Catalysts. Angewandte Chemie International Edition, 2013, 52, pp.6440. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ange.201300538\">⟨10.1002/ange.201300538⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00855400v1\">⟨hal-00855400⟩</a>", "title_s":["Synergy between XANES spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenium Oxide Catalysts"], "authFullName_s":["Asma Tougerti","Elise Berrier","Anne-Sophie Mamede","Camille La Fontaine","Valérie Briois","Yves Joly","Edmond Payen","Sylvain Cristol","J.F. Paul"], "halId_s":"hal-00855400", "docType_s":"ART", "producedDateY_i":2013 },{ "citationRef_s":"Journal of Physics: Condensed Matter, 2013, 25 (25), pp.255402. <a target=\"_blank\" href=\"https://dx.doi.org/10.1088/0953-8984/25/25/255402\">⟨10.1088/0953-8984/25/25/255402⟩</a>", "citationFull_s":"Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Laurent Delevoye, Francesco Mauri, et al.. Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.. Journal of Physics: Condensed Matter, 2013, 25 (25), pp.255402. <a target=\"_blank\" href=\"https://dx.doi.org/10.1088/0953-8984/25/25/255402\">⟨10.1088/0953-8984/25/25/255402⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00828448v1\">⟨hal-00828448⟩</a>", "title_s":["Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass."], "authFullName_s":["Filipe Vasconcelos","Sylvain Cristol","Jean-François Paul","Laurent Delevoye","Francesco Mauri","Thibault Charpentier","Gérard Le Caër"], "halId_s":"hal-00828448", "docType_s":"ART", "producedDateY_i":2013 },{ "citationRef_s":"Chinese Journal of Catalysis, 2013, 300, pp.174-182. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2012.11.030\">⟨10.1016/j.jcat.2012.11.030⟩</a>", "citationFull_s":"Catherine Hammaecher, Jean-François Paul. Density functional theory study of lactic acid adsorption and dehydration reaction on monoclinic 011, , and zirconia surfaces. Chinese Journal of Catalysis, 2013, 300, pp.174-182. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2012.11.030\">⟨10.1016/j.jcat.2012.11.030⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-02042997v1\">⟨hal-02042997⟩</a>", "title_s":["Density functional theory study of lactic acid adsorption and dehydration reaction on monoclinic 011, , and zirconia surfaces"], "authFullName_s":["Catherine Hammaecher","Jean-François Paul"], "halId_s":"hal-02042997", "docType_s":"ART", "producedDateY_i":2013 },{ "citationRef_s":"Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2013, 610, pp.7-15. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2012.12.012\">⟨10.1016/j.susc.2012.12.012⟩</a>", "citationFull_s":"Michael Badawi, Jean-François Paul, Sylvain Cristol, Laurent Cantrel, Sidi M. O. Souvi. A DFT study of the hematite surface state in the presence of H-2, H2O and O-2. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2013, 610, pp.7-15. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.susc.2012.12.012\">⟨10.1016/j.susc.2012.12.012⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lorraine.fr/hal-01518903v1\">⟨hal-01518903⟩</a>", "title_s":["A DFT study of the hematite surface state in the presence of H-2, H2O and O-2"], "authFullName_s":["Michael Badawi","Jean-François Paul","Sylvain Cristol","Laurent Cantrel","Sidi M. O. Souvi"], "halId_s":"hal-01518903", "docType_s":"ART", "producedDateY_i":2013 },{ "citationRef_s":"Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (5), pp.829-840. <a target=\"_blank\" href=\"https://dx.doi.org/10.2516/ogst/2012041\">⟨10.2516/ogst/2012041⟩</a>", "citationFull_s":"M. Badawi, J.F. Paul, E. Payen, Y. Romero, F. Richard, et al.. Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3 Catalysts, a Combined Experimental and Theoretical Study. Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (5), pp.829-840. <a target=\"_blank\" href=\"https://dx.doi.org/10.2516/ogst/2012041\">⟨10.2516/ogst/2012041⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00960659v1\">⟨hal-00960659⟩</a>", "title_s":["Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3 Catalysts, a Combined Experimental and Theoretical Study"], "authFullName_s":["M. Badawi","J.F. Paul","E. Payen","Y. Romero","F. Richard","S. Brunet","A. Popov","E. Kondratieva","J.P. Gilson","L. Mariey","Arnaud Travert","F. Mauge"], "halId_s":"hal-00960659", "docType_s":"ART", "producedDateY_i":2013 },{ "citationRef_s":"ACS Chemical Biology, 2011, 6 (3), pp.275-287. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/cb100322v\">⟨10.1021/cb100322v⟩</a>", "citationFull_s":"Faustine Dubar, Timothy Egan, Bruno Pradines, D. Kuter, K. K. Ncokazi, et al.. The antimalarial ferroquine: Role of the metal and intramolecular hydrogen bond in activity and resistance. ACS Chemical Biology, 2011, 6 (3), pp.275-287. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/cb100322v\">⟨10.1021/cb100322v⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00641591v1\">⟨hal-00641591⟩</a>", "title_s":["The antimalarial ferroquine: Role of the metal and intramolecular hydrogen bond in activity and resistance"], "authFullName_s":["Faustine Dubar","Timothy Egan","Bruno Pradines","D. Kuter","K. K. Ncokazi","D. Forge","Jean-François Paul","C. Pierrot","H. Kalamou","Jamal Khalife","Eric Buisine","C. Rogier","Hervé Vezin","I. Forfar","Christian Slomianny","Xavier Trivelli","S. Kapishnikov","L. Leiserowitz","Daniel Dive","Christophe Biot"], "halId_s":"hal-00641591", "docType_s":"ART", "producedDateY_i":2011 },{ "citationRef_s":"Physical Chemistry Chemical Physics, 2010, 12 (31), pp.9053-62. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c003550e\">⟨10.1039/c003550e⟩</a>", "citationFull_s":"Nina Forler, Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Lionel Montagne, et al.. New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study.. Physical Chemistry Chemical Physics, 2010, 12 (31), pp.9053-62. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/c003550e\">⟨10.1039/c003550e⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00665459v1\">⟨hal-00665459⟩</a>", "title_s":["New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study."], "authFullName_s":["Nina Forler","Filipe Vasconcelos","Sylvain Cristol","Jean-François Paul","Lionel Montagne","Thibault Charpentier","Francesco Mauri","Laurent Delevoye"], "halId_s":"hal-00665459", "docType_s":"ART", "producedDateY_i":2010 },{ "citationRef_s":"Abstracts of Papers of the American Chemical Society, 2010, 240", "citationFull_s":"Arnaud Travert, Valerie Ruaux, Françoise Mauge, Jean-Francois Paul. Basic properties of supported transition metal sulfides: Combined DFT and infrared study. Abstracts of Papers of the American Chemical Society, 2010, 240. <a target=\"_blank\" href=\"https://hal.science/hal-01840508v1\">⟨hal-01840508⟩</a>", "title_s":["Basic properties of supported transition metal sulfides: Combined DFT and infrared study"], "authFullName_s":["Arnaud Travert","Valerie Ruaux","Françoise Mauge","Jean-Francois Paul"], "halId_s":"hal-01840508", "docType_s":"ART", "producedDateY_i":2010 },{ "citationRef_s":"Molecular Pharmaceutics, 2008, Molecular Pharmaceutics, 5 (5), pp.710-716. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/mp800007x\">⟨10.1021/mp800007x⟩</a>", "citationFull_s":"Natascha Chavain, Herve Vezin, Daniel Dive, Nadia Touati, Jean-Francois Paul, et al.. Investigation of the Redox Behavior of Ferroquine, a New Antimalarial. Molecular Pharmaceutics, 2008, Molecular Pharmaceutics, 5 (5), pp.710-716. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/mp800007x\">⟨10.1021/mp800007x⟩</a>. <a target=\"_blank\" href=\"https://hal.univ-lille.fr/hal-03371114v1\">⟨hal-03371114⟩</a>", "title_s":["Investigation of the Redox Behavior of Ferroquine, a New Antimalarial"], "authFullName_s":["Natascha Chavain","Herve Vezin","Daniel Dive","Nadia Touati","Jean-Francois Paul","Eric Buisine","Christophe Biot"], "halId_s":"hal-03371114", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"GECat 2008, May 2008, Hammamet, Tunisie", "citationFull_s":"Elise Berrier, Xavier Sécordel, Anne-Sophie Mamede, Sylvain Cristol, J.F. Paul, et al.. Structure et réactivité d'oxomolybdates supportés sur TiO2 : Une analyse combinée DFT / spectroscopies operando. GECat 2008, May 2008, Hammamet, Tunisie. <a target=\"_blank\" href=\"https://hal.science/hal-00347588v1\">⟨hal-00347588⟩</a>", "title_s":["Structure et réactivité d'oxomolybdates supportés sur TiO2 : Une analyse combinée DFT / spectroscopies operando"], "authFullName_s":["Elise Berrier","Xavier Sécordel","Anne-Sophie Mamede","Sylvain Cristol","J.F. Paul","Karim Hamraoui"], "halId_s":"hal-00347588", "docType_s":"COMM", "producedDateY_i":2008 },{ "citationRef_s":"Catalysis Today, 2008, 130 (1), pp.178-182. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2007.08.015\">⟨10.1016/j.cattod.2007.08.015⟩</a>", "citationFull_s":"Ryutaro Koide, Emiel H. J. Hensen, J.F. Paul, Sylvain Cristol, E. Payen, et al.. A DFT study on benzene adsorption over a corner site of tungsten sulfides. Catalysis Today, 2008, 130 (1), pp.178-182. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2007.08.015\">⟨10.1016/j.cattod.2007.08.015⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00328714v1\">⟨hal-00328714⟩</a>", "title_s":["A DFT study on benzene adsorption over a corner site of tungsten sulfides"], "authFullName_s":["Ryutaro Koide","Emiel H. J. Hensen","J.F. Paul","Sylvain Cristol","E. Payen","Hiroyuki Nakamura","Rutger A. van Santen"], "halId_s":"hal-00328714", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"Catalysis Today, 2008, 130 (1), pp.139-148. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2007.07.020\">⟨10.1016/j.cattod.2007.07.020⟩</a>", "citationFull_s":"Sylvain Cristol, J.F. Paul, Edmond Payen. Computational studies of (mixed)sulfides hydrotreating catalysts. Catalysis Today, 2008, 130 (1), pp.139-148. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.cattod.2007.07.020\">⟨10.1016/j.cattod.2007.07.020⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00328648v1\">⟨hal-00328648⟩</a>", "title_s":["Computational studies of (mixed)sulfides hydrotreating catalysts"], "authFullName_s":["Sylvain Cristol","J.F. Paul","Edmond Payen"], "halId_s":"hal-00328648", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"Inorganic Chemistry, 2008, 47 (16), pp.7327-7337. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/ic800637p\">⟨10.1021/ic800637p⟩</a>", "citationFull_s":"Filipe Vasconcelos, Sylvain Cristol, J.F. Paul, Grégory Tricot, Jean-Paul Amoureux, et al.. 17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7). Inorganic Chemistry, 2008, 47 (16), pp.7327-7337. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/ic800637p\">⟨10.1021/ic800637p⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00328742v1\">⟨hal-00328742⟩</a>", "title_s":["17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7)"], "authFullName_s":["Filipe Vasconcelos","Sylvain Cristol","J.F. Paul","Grégory Tricot","Jean-Paul Amoureux","Lionel Montagne","Francesco Mauri","Laurent Delevoye"], "halId_s":"hal-00328742", "docType_s":"ART", "producedDateY_i":2008 },{ "citationRef_s":"Dalton Transactions, 2007, pp.3127. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/b708356b\">⟨10.1039/b708356b⟩</a>", "citationFull_s":"Regis M. Gauvin, Olivier Coutelier, Elise Berrier, André Mortreux, Laurent Delevoye, et al.. A well-defined silica-supported dinuclear tungsten(III) amido species: synthesis, characterization and reactivity. Dalton Transactions, 2007, pp.3127. <a target=\"_blank\" href=\"https://dx.doi.org/10.1039/b708356b\">⟨10.1039/b708356b⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00192099v1\">⟨hal-00192099⟩</a>", "title_s":["A well-defined silica-supported dinuclear tungsten(III) amido species: synthesis, characterization and reactivity"], "authFullName_s":["Regis M. Gauvin","Olivier Coutelier","Elise Berrier","André Mortreux","Laurent Delevoye","Jean-Francois Paul","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00192099", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"EUROPACAT VII, 2007, Turku/Abo, Finland", "citationFull_s":"Karim Hamraoui, Sylvain Cristol, Edmond Payen, Jean-François Paul. Methanol oxidation on MoO3 entities deposited on TiO2: A DFT mechanistic study. EUROPACAT VII, 2007, Turku/Abo, Finland. <a target=\"_blank\" href=\"https://hal.science/hal-00169974v1\">⟨hal-00169974⟩</a>", "title_s":["Methanol oxidation on MoO3 entities deposited on TiO2: A DFT mechanistic study"], "authFullName_s":["Karim Hamraoui","Sylvain Cristol","Edmond Payen","Jean-François Paul"], "halId_s":"hal-00169974", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"Journée RMN structurale dans le bassin parisien, 2007, Orsay, France", "citationFull_s":"Filipe Vasconcelos, Sylvain Cristol, Laurent Delevoye, Gregory Tricot, Jean-François Paul, et al.. Calcul ab-initio et RMN de l'oxygène-17 dans les phosphates. Journée RMN structurale dans le bassin parisien, 2007, Orsay, France. <a target=\"_blank\" href=\"https://hal.science/hal-00169997v1\">⟨hal-00169997⟩</a>", "title_s":["Calcul ab-initio et RMN de l'oxygène-17 dans les phosphates"], "authFullName_s":["Filipe Vasconcelos","Sylvain Cristol","Laurent Delevoye","Gregory Tricot","Jean-François Paul","Lionel Montagne"], "halId_s":"hal-00169997", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER), 2007, Aveiro, Portugal", "citationFull_s":"Filipe Vasconcelos, Sylvain Cristol, Laurent Delevoye, Gregory Tricot, Jean-François Paul, et al.. Structure optimization of phosphates by 17O NMR and first-principles calculations. Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER), 2007, Aveiro, Portugal. <a target=\"_blank\" href=\"https://hal.science/hal-00169960v1\">⟨hal-00169960⟩</a>", "title_s":["Structure optimization of phosphates by 17O NMR and first-principles calculations"], "authFullName_s":["Filipe Vasconcelos","Sylvain Cristol","Laurent Delevoye","Gregory Tricot","Jean-François Paul","Lionel Montagne"], "halId_s":"hal-00169960", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"Topics in Catalysis, 2007, 45, pp.175. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s11244-007-0261-4\">⟨10.1007/s11244-007-0261-4⟩</a>", "citationFull_s":"Ryutaro Koide, Emiel H. J. Hensen, Jean-François Paul, Sylvain Cristol, Edmond Payen, et al.. A DFT Study on benzene adsorption over tungsten sulfide: surface model and adsorption geometries. Topics in Catalysis, 2007, 45, pp.175. <a target=\"_blank\" href=\"https://dx.doi.org/10.1007/s11244-007-0261-4\">⟨10.1007/s11244-007-0261-4⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00169936v1\">⟨hal-00169936⟩</a>", "title_s":["A DFT Study on benzene adsorption over tungsten sulfide: surface model and adsorption geometries"], "authFullName_s":["Ryutaro Koide","Emiel H. J. Hensen","Jean-François Paul","Sylvain Cristol","Edmond Payen","Hiroyuki Nakamura","Rutger A. van Santen"], "halId_s":"hal-00169936", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"1st IDECAT conference on catalysis, 2007, Porquerolles, France", "citationFull_s":"Sylvain Cristol, Mickaël Capron, Christophe Dujardin, Anne-Sophie Mamede, Jean-François Paul, et al.. Operando study of methanol oxidation over alumina-supported oxomolybdenum. 1st IDECAT conference on catalysis, 2007, Porquerolles, France. <a target=\"_blank\" href=\"https://hal.science/hal-00169971v1\">⟨hal-00169971⟩</a>", "title_s":["Operando study of methanol oxidation over alumina-supported oxomolybdenum"], "authFullName_s":["Sylvain Cristol","Mickaël Capron","Christophe Dujardin","Anne-Sophie Mamede","Jean-François Paul","Edmond Payen"], "halId_s":"hal-00169971", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"CECAM: Chirality and Molecular Recognition at Surfaces, 2007, Lyon, France", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Edmond Payen, Emiel H. J. Hensen, Ryutaro Koide, et al.. Modelling the adsorption of thiophene and benzene on MoS2: On the importance of a good surface description. CECAM: Chirality and Molecular Recognition at Surfaces, 2007, Lyon, France. <a target=\"_blank\" href=\"https://hal.science/hal-00169946v1\">⟨hal-00169946⟩</a>", "title_s":["Modelling the adsorption of thiophene and benzene on MoS2: On the importance of a good surface description"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Edmond Payen","Emiel H. J. Hensen","Ryutaro Koide","Rutger A. van Santen"], "halId_s":"hal-00169946", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4), 2007, Doorn, Netherlands", "citationFull_s":"Ryutaro Koide, Emiel H. J. Hensen, Jean-François Paul, Sylvain Cristol, Edmond Payen, et al.. A DFT study of benzene adsorption on a corner site of tungsten sulfide. 4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4), 2007, Doorn, Netherlands. <a target=\"_blank\" href=\"https://hal.science/hal-00169942v1\">⟨hal-00169942⟩</a>", "title_s":["A DFT study of benzene adsorption on a corner site of tungsten sulfide"], "authFullName_s":["Ryutaro Koide","Emiel H. J. Hensen","Jean-François Paul","Sylvain Cristol","Edmond Payen","Hiroyuki Nakamura","Rutger A. van Santen"], "halId_s":"hal-00169942", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"Journal of Physical Chemistry C, 2007, 111, pp.3963. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0664622\">⟨10.1021/jp0664622⟩</a>", "citationFull_s":"Karim Hamraoui, Sylvain Cristol, Edmond Payen, Jean-François Paul. Computational investigation of TiO2-supported isolated oxomolybdenum species. Journal of Physical Chemistry C, 2007, 111, pp.3963. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0664622\">⟨10.1021/jp0664622⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00169934v1\">⟨hal-00169934⟩</a>", "title_s":["Computational investigation of TiO2-supported isolated oxomolybdenum species"], "authFullName_s":["Karim Hamraoui","Sylvain Cristol","Edmond Payen","Jean-François Paul"], "halId_s":"hal-00169934", "docType_s":"ART", "producedDateY_i":2007 },{ "citationRef_s":"3ème Réunion GFZ-GEcat-DivCat., 2007, La Grande Motte, France", "citationFull_s":"Karim Hamraoui, Sylvain Cristol, Edmond Payen, Jean-François Paul. Etude théorique de MoxOy déposés sur TiO2-anatase. 3ème Réunion GFZ-GEcat-DivCat., 2007, La Grande Motte, France. <a target=\"_blank\" href=\"https://hal.science/hal-00170001v1\">⟨hal-00170001⟩</a>", "title_s":["Etude théorique de MoxOy déposés sur TiO2-anatase"], "authFullName_s":["Karim Hamraoui","Sylvain Cristol","Edmond Payen","Jean-François Paul"], "halId_s":"hal-00170001", "docType_s":"COMM", "producedDateY_i":2007 },{ "citationRef_s":"European Journal of Inorganic Chemistry, 2006, (21), pp.4338-4348. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ejic.200600299\">⟨10.1002/ejic.200600299⟩</a>", "citationFull_s":"Francine Agbossou-Niedercorn, Jean-François Paul. A Density Functional Study of the Hydrogenation of Ketones Catalysed by Neutral Rhodium-Diphosphane Complexes. European Journal of Inorganic Chemistry, 2006, (21), pp.4338-4348. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/ejic.200600299\">⟨10.1002/ejic.200600299⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00105255v1\">⟨hal-00105255⟩</a>", "title_s":["A Density Functional Study of the Hydrogenation of Ketones Catalysed by Neutral Rhodium-Diphosphane Complexes"], "authFullName_s":["Francine Agbossou-Niedercorn","Jean-François Paul"], "halId_s":"hal-00105255", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"12th Nordic Symposium on Catalysis, 2006, Trondheim, Norway", "citationFull_s":"Ryutaro Koide, Emiel H. J. Hensen, Rutger A. van Santen, Sylvain Cristol, Jean-François Paul, et al.. A DFT study on benzene adsorption over tungsten sulfides. 12th Nordic Symposium on Catalysis, 2006, Trondheim, Norway. <a target=\"_blank\" href=\"https://hal.science/hal-00101487v1\">⟨hal-00101487⟩</a>", "title_s":["A DFT study on benzene adsorption over tungsten sulfides"], "authFullName_s":["Ryutaro Koide","Emiel H. J. Hensen","Rutger A. van Santen","Sylvain Cristol","Jean-François Paul","Edmond Payen","Hiroyuki Nakamura"], "halId_s":"hal-00101487", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien, 2006, Tours, France", "citationFull_s":"Sylvain Cristol, Jean-François Paul. Calcul ab-initio de paramètres RMN. Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien, 2006, Tours, France. <a target=\"_blank\" href=\"https://hal.science/hal-00097954v1\">⟨hal-00097954⟩</a>", "title_s":["Calcul ab-initio de paramètres RMN"], "authFullName_s":["Sylvain Cristol","Jean-François Paul"], "halId_s":"hal-00097954", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"10ème journées de la matière condensée de la société française de physique (JMC 10), 2006, Toulouse, France", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Edmond Payen. Modélisation de l'adsorption du thiophène et du benzène sur MoS2 : Importance d'une bonne description de la surface. 10ème journées de la matière condensée de la société française de physique (JMC 10), 2006, Toulouse, France. <a target=\"_blank\" href=\"https://hal.science/hal-00097955v1\">⟨hal-00097955⟩</a>", "title_s":["Modélisation de l'adsorption du thiophène et du benzène sur MoS2 : Importance d'une bonne description de la surface"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Edmond Payen"], "halId_s":"hal-00097955", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Gecat 2006 29/05-01/06, 2006, Mittelwihr, France", "citationFull_s":"Jean-Francois Paul. Exemple d'application de chimie théorique à la catalyse hétérogène : HDS. Gecat 2006 29/05-01/06, 2006, Mittelwihr, France. <a target=\"_blank\" href=\"https://hal.science/hal-00101671v1\">⟨hal-00101671⟩</a>", "title_s":["Exemple d'application de chimie théorique à la catalyse hétérogène : HDS"], "authFullName_s":["Jean-Francois Paul"], "halId_s":"hal-00101671", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"CNRS-AIST meeting, 2006, Tsukuba, Japan", "citationFull_s":"Jean-François Paul. Thiophene hydrodesulfurization mechanism studied by density functional theory. CNRS-AIST meeting, 2006, Tsukuba, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-00101484v1\">⟨hal-00101484⟩</a>", "title_s":["Thiophene hydrodesulfurization mechanism studied by density functional theory"], "authFullName_s":["Jean-François Paul"], "halId_s":"hal-00101484", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11), 2006, Berlin, Germany", "citationFull_s":"Karim Hamraoui, Jean-François Paul, Sylvain Cristol, Anne-Sophie Mamede, Edmond Payen. Combined DFT/Spectroscopic Studies of MoOx Species Interacting with TiO2 Support. 11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11), 2006, Berlin, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-00097972v1\">⟨hal-00097972⟩</a>", "title_s":["Combined DFT/Spectroscopic Studies of MoOx Species Interacting with TiO2 Support"], "authFullName_s":["Karim Hamraoui","Jean-François Paul","Sylvain Cristol","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00097972", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Journées Nord-Ouest Européennes des Jeunes Chercheurs, 2006, Lille, France", "citationFull_s":"Karim Hamraoui, Jean-François Paul, Sylvain Cristol, Anne-Sophie Mamede, Edmond Payen. Étude théorique des catalyseurs d'oxyde de molybdène monomérique supporté sur l'oxyde de Titane (MoOx-TiO2). Journées Nord-Ouest Européennes des Jeunes Chercheurs, 2006, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-00101754v1\">⟨hal-00101754⟩</a>", "title_s":["Étude théorique des catalyseurs d'oxyde de molybdène monomérique supporté sur l'oxyde de Titane (MoOx-TiO2)"], "authFullName_s":["Karim Hamraoui","Jean-François Paul","Sylvain Cristol","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00101754", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Second International Congress on Operando Spectroscopy, 2006, Toledo, Spain", "citationFull_s":"Sylvain Cristol, Mickaël Capron, Christophe Dujardin, Anne-Sophie Mamede, Karim Hamraoui, et al.. Operando studies of alumina-supported oxomolybdates for methanol selective oxidation. Second International Congress on Operando Spectroscopy, 2006, Toledo, Spain. <a target=\"_blank\" href=\"https://hal.science/hal-00097917v1\">⟨hal-00097917⟩</a>", "title_s":["Operando studies of alumina-supported oxomolybdates for methanol selective oxidation"], "authFullName_s":["Sylvain Cristol","Mickaël Capron","Christophe Dujardin","Anne-Sophie Mamede","Karim Hamraoui","Jean-François Paul","Edmond Payen"], "halId_s":"hal-00097917", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, Tokyo, Japan", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Edmond Payen. Ab-initio study of the thiophene desulfurization mechanism. Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, Tokyo, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-00097973v1\">⟨hal-00097973⟩</a>", "title_s":["Ab-initio study of the thiophene desulfurization mechanism"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Edmond Payen"], "halId_s":"hal-00097973", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Journal of Non-Crystalline Solids, 2006, 352, pp.2958", "citationFull_s":"Francisco Munoz, Lionel Montagne, Laurent Delevoye, Alicia Duran, Luis Pascual, et al.. Phosphate speciation in sodium borosilicate glasses studied by Nuclear Magnetic Resonance. Journal of Non-Crystalline Solids, 2006, 352, pp.2958. <a target=\"_blank\" href=\"https://hal.science/hal-00087174v1\">⟨hal-00087174⟩</a>", "title_s":["Phosphate speciation in sodium borosilicate glasses studied by Nuclear Magnetic Resonance"], "authFullName_s":["Francisco Munoz","Lionel Montagne","Laurent Delevoye","Alicia Duran","Luis Pascual","Sylvain Cristol","Jean-François Paul"], "halId_s":"hal-00087174", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Journal of Catalysis, 2006, 239, pp.145", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Christian Schovsbo, Edouard Veilly, Edmond Payen. DFT study of thiophene adsorption on molybdenum sulfide. Journal of Catalysis, 2006, 239, pp.145. <a target=\"_blank\" href=\"https://hal.science/hal-00097680v1\">⟨hal-00097680⟩</a>", "title_s":["DFT study of thiophene adsorption on molybdenum sulfide"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Christian Schovsbo","Edouard Veilly","Edmond Payen"], "halId_s":"hal-00097680", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, France", "citationFull_s":"Jean-François Paul, Karim Hamraoui, Sylvain Cristol, Anne-Sophie Mamede, Edmond Payen. Combined DFT/spectroscopic studies of MoOx species interacting with TiO2 support. Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, France. <a target=\"_blank\" href=\"https://hal.science/hal-00097933v1\">⟨hal-00097933⟩</a>", "title_s":["Combined DFT/spectroscopic studies of MoOx species interacting with TiO2 support"], "authFullName_s":["Jean-François Paul","Karim Hamraoui","Sylvain Cristol","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00097933", "docType_s":"COMM", "producedDateY_i":2006 },{ "citationRef_s":"Journal of Physical Chemistry B, 2006, 110, pp.1261. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0536549\">⟨10.1021/jp0536549⟩</a>", "citationFull_s":"Arnaud Travert, Christophe Dujardin, Françoise Maugé, Edouard Veilly, Sylvain Cristol, et al.. CO Adsorption on CoMo and NiMo Sulfide Catalysts - A Combined IR and DFT Study. Journal of Physical Chemistry B, 2006, 110, pp.1261. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0536549\">⟨10.1021/jp0536549⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00097646v1\">⟨hal-00097646⟩</a>", "title_s":["CO Adsorption on CoMo and NiMo Sulfide Catalysts - A Combined IR and DFT Study"], "authFullName_s":["Arnaud Travert","Christophe Dujardin","Françoise Maugé","Edouard Veilly","Sylvain Cristol","Jean-François Paul","Edmond Payen"], "halId_s":"hal-00097646", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Studies in Surface Science and Catalysis, 2006, 172, pp.377", "citationFull_s":"Jean-François Paul, Karim Hamraoui, Sylvain Cristol, Anne-Sophie Mamede, Edmond Payen. Combined DFT/Spectroscopic study of MoOx species interacting with TiO2 support. Studies in Surface Science and Catalysis, 2006, 172, pp.377. <a target=\"_blank\" href=\"https://hal.science/hal-00169932v1\">⟨hal-00169932⟩</a>", "title_s":["Combined DFT/Spectroscopic study of MoOx species interacting with TiO2 support"], "authFullName_s":["Jean-François Paul","Karim Hamraoui","Sylvain Cristol","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00169932", "docType_s":"ART", "producedDateY_i":2006 },{ "citationRef_s":"Seminar of the Tokyo university of Science and agriculture, 2005, Tokyo, Japan", "citationFull_s":"Jean-François Paul, Sylvain Cristol, Edmond Payen. DFT studies of the HDS mechanism. Seminar of the Tokyo university of Science and agriculture, 2005, Tokyo, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-00097959v1\">⟨hal-00097959⟩</a>", "title_s":["DFT studies of the HDS mechanism"], "authFullName_s":["Jean-François Paul","Sylvain Cristol","Edmond Payen"], "halId_s":"hal-00097959", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities, 2005, Cracow, Poland", "citationFull_s":"Jean-François Paul, Karim Hamraoui, Sylvain Cristol, Anne-Sophie Mamede, Edmond Payen. Combined DFT / spectroscopic study of MoOx species interacting with TiO2. International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities, 2005, Cracow, Poland. <a target=\"_blank\" href=\"https://hal.science/hal-00097910v1\">⟨hal-00097910⟩</a>", "title_s":["Combined DFT / spectroscopic study of MoOx species interacting with TiO2"], "authFullName_s":["Jean-François Paul","Karim Hamraoui","Sylvain Cristol","Anne-Sophie Mamede","Edmond Payen"], "halId_s":"hal-00097910", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Journal of Catalysis, 2005, 232, pp.179. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2005.03.010\">⟨10.1016/j.jcat.2005.03.010⟩</a>", "citationFull_s":"Josep Ricart, Francisco Ample, Anna Clotet, Daniel Curulla, Hans J. W. Niemantsverdriet, et al.. Structure and catalytic processes of N-containing species on Rh(111) from first principles. Journal of Catalysis, 2005, 232, pp.179. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.jcat.2005.03.010\">⟨10.1016/j.jcat.2005.03.010⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00100351v1\">⟨hal-00100351⟩</a>", "title_s":["Structure and catalytic processes of N-containing species on Rh(111) from first principles"], "authFullName_s":["Josep Ricart","Francisco Ample","Anna Clotet","Daniel Curulla","Hans J. W. Niemantsverdriet","Jean-François Paul","Javier Pérez-Ramírez"], "halId_s":"hal-00100351", "docType_s":"ART", "producedDateY_i":2005 },{ "citationRef_s":"Séminaire théorique de l'Université de Caen, 2005, Caen, France", "citationFull_s":"Jean-François Paul, Sylvain Cristol. Etude ab-initio des surfaces (100) de MoS2. Séminaire théorique de l'Université de Caen, 2005, Caen, France. <a target=\"_blank\" href=\"https://hal.science/hal-00097957v1\">⟨hal-00097957⟩</a>", "title_s":["Etude ab-initio des surfaces (100) de MoS2"], "authFullName_s":["Jean-François Paul","Sylvain Cristol"], "halId_s":"hal-00097957", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"XXI International Conference on Magnetic Resonance in Biological Systems, 2005, Hyderabad, India", "citationFull_s":"Gurpreet Singh, S. Ganapathy, Jean-Paul Amoureux, Jean-François Paul, Sylvain Cristol. Calculations of Chemical Shielding and Electric Field Gradient Tensors in Molecular Sieves. XXI International Conference on Magnetic Resonance in Biological Systems, 2005, Hyderabad, India. <a target=\"_blank\" href=\"https://hal.science/hal-00097967v1\">⟨hal-00097967⟩</a>", "title_s":["Calculations of Chemical Shielding and Electric Field Gradient Tensors in Molecular Sieves"], "authFullName_s":["Gurpreet Singh","S. Ganapathy","Jean-Paul Amoureux","Jean-François Paul","Sylvain Cristol"], "halId_s":"hal-00097967", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Séminaire: Idemitsu Research Laboratories, 2005, Chiba, Japan", "citationFull_s":"Jean-François Paul. DFT Studies of the HDS mechanism. Séminaire: Idemitsu Research Laboratories, 2005, Chiba, Japan. <a target=\"_blank\" href=\"https://hal.science/hal-00101486v1\">⟨hal-00101486⟩</a>", "title_s":["DFT Studies of the HDS mechanism"], "authFullName_s":["Jean-François Paul"], "halId_s":"hal-00101486", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Applied Catalysis A : General, 2005, 289(1), pp.51-58", "citationFull_s":"Franck Dumeignil, Jean-Francois Paul, Edouard Veilly, Eika W. Qian, Atsushi Ishihara, et al.. Description of coordinatively unsaturated sites regeneration over MoS2-based HDS catalysts using 35S experiments combined with computer simulations. Applied Catalysis A : General, 2005, 289(1), pp.51-58. <a target=\"_blank\" href=\"https://hal.science/hal-00098365v1\">⟨hal-00098365⟩</a>", "title_s":["Description of coordinatively unsaturated sites regeneration over MoS2-based HDS catalysts using 35S experiments combined with computer simulations"], "authFullName_s":["Franck Dumeignil","Jean-Francois Paul","Edouard Veilly","Eika W. Qian","Atsushi Ishihara","Edmond Payen","Toshiaki Kabe"], "halId_s":"hal-00098365", "docType_s":"ART", "producedDateY_i":2005 },{ "citationRef_s":"EUROPACAT VII, 2005, Sofia, Bulgaria", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Edouard Veilly, Christian Schovsbo, Edmond Payen. Thiophene hydrodesulfurization mechanism studied by density functional theory. EUROPACAT VII, 2005, Sofia, Bulgaria. <a target=\"_blank\" href=\"https://hal.science/hal-00097971v1\">⟨hal-00097971⟩</a>", "title_s":["Thiophene hydrodesulfurization mechanism studied by density functional theory"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Edouard Veilly","Christian Schovsbo","Edmond Payen"], "halId_s":"hal-00097971", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Journée « calcul numérique intensif en chimie et en physique » de l'USTL, 2005, Lille, France", "citationFull_s":"Sylvain Cristol, Karim Hamraoui, Jean-François Paul. La modélisation au laboratoire de catalyse de Lille. Journée « calcul numérique intensif en chimie et en physique » de l'USTL, 2005, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-00097950v1\">⟨hal-00097950⟩</a>", "title_s":["La modélisation au laboratoire de catalyse de Lille"], "authFullName_s":["Sylvain Cristol","Karim Hamraoui","Jean-François Paul"], "halId_s":"hal-00097950", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Journal of Molecular Catalysis A: Chemical, 2005, 228, pp.241-253. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.molcata.2004.09.081\">⟨10.1016/j.molcata.2004.09.081⟩</a>", "citationFull_s":"Pascal Granger, Christophe Dujardin, Jean-François Paul, Ginette Leclercq. An overview of kinetic and spectroscopic investigations on three-way catalysts: mechanistic aspects of the CO + NO and CO + N2O reactions. Journal of Molecular Catalysis A: Chemical, 2005, 228, pp.241-253. <a target=\"_blank\" href=\"https://dx.doi.org/10.1016/j.molcata.2004.09.081\">⟨10.1016/j.molcata.2004.09.081⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00100346v1\">⟨hal-00100346⟩</a>", "title_s":["An overview of kinetic and spectroscopic investigations on three-way catalysts: mechanistic aspects of the CO + NO and CO + N2O reactions"], "authFullName_s":["Pascal Granger","Christophe Dujardin","Jean-François Paul","Ginette Leclercq"], "halId_s":"hal-00100346", "docType_s":"ART", "producedDateY_i":2005 },{ "citationRef_s":"EUROMAR / EENC 2005, 2005, Veldhoven, Netherlands", "citationFull_s":"Sylvain Cristol, Jean-Paul Amoureux, S. Ganapathy, Jean-François Paul, Gurpreet Singh, et al.. Cluster and periodic approaches for ab-initio calculation of NMR parameters in silicates and zeolites. EUROMAR / EENC 2005, 2005, Veldhoven, Netherlands. <a target=\"_blank\" href=\"https://hal.science/hal-00097968v1\">⟨hal-00097968⟩</a>", "title_s":["Cluster and periodic approaches for ab-initio calculation of NMR parameters in silicates and zeolites"], "authFullName_s":["Sylvain Cristol","Jean-Paul Amoureux","S. Ganapathy","Jean-François Paul","Gurpreet Singh","Profeta Mickael","Francesco Mauri"], "halId_s":"hal-00097968", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"NIOK – NRCS-Catalysis Workshop, 2005, Utrecht, Netherlands", "citationFull_s":"Sylvain Cristol, Jean-François Paul, Edouard Veilly, Christian Schovsbo, Edmond Payen. Thiophene hydrodesulfurization mechanism studied by density functional theory. NIOK – NRCS-Catalysis Workshop, 2005, Utrecht, Netherlands. <a target=\"_blank\" href=\"https://hal.science/hal-00097845v1\">⟨hal-00097845⟩</a>", "title_s":["Thiophene hydrodesulfurization mechanism studied by density functional theory"], "authFullName_s":["Sylvain Cristol","Jean-François Paul","Edouard Veilly","Christian Schovsbo","Edmond Payen"], "halId_s":"hal-00097845", "docType_s":"COMM", "producedDateY_i":2005 },{ "citationRef_s":"Journal of Raman Spectroscopy, 2002, 33, pp.390-396. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jrs.846\">⟨10.1002/jrs.846⟩</a>", "citationFull_s":"Madjid Arab, D. Bougeard, J.M. Aubry, J. Marko, J.F. Paul, et al.. Structure and Raman spectra of transient species in the catalytic disproportionation of hydrogene peroxide by molybdate ions. Journal of Raman Spectroscopy, 2002, 33, pp.390-396. <a target=\"_blank\" href=\"https://dx.doi.org/10.1002/jrs.846\">⟨10.1002/jrs.846⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00276600v1\">⟨hal-00276600⟩</a>", "title_s":["Structure and Raman spectra of transient species in the catalytic disproportionation of hydrogene peroxide by molybdate ions"], "authFullName_s":["Madjid Arab","D. Bougeard","J.M. Aubry","J. Marko","J.F. Paul","E. Payen"], "halId_s":"hal-00276600", "docType_s":"ART", "producedDateY_i":2002 },{ "citationRef_s":"Journal of Physical Chemistry B, 2002, 106, pp.5659-5667. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0134603\">⟨10.1021/jp0134603⟩</a>", "citationFull_s":"S. Cristol, J.F. Paul, E. Payen, D. Bougeard, S. Hutschkat. Theoretical study of the MoS2 (100) surface: A chemical potential analysis of sulphur and hydrogen coverage. 2. Effect of the total pressure on surface stability. Journal of Physical Chemistry B, 2002, 106, pp.5659-5667. <a target=\"_blank\" href=\"https://dx.doi.org/10.1021/jp0134603\">⟨10.1021/jp0134603⟩</a>. <a target=\"_blank\" href=\"https://hal.science/hal-00276604v1\">⟨hal-00276604⟩</a>", "title_s":["Theoretical study of the MoS2 (100) surface: A chemical potential analysis of sulphur and hydrogen coverage. 2. Effect of the total pressure on surface stability"], "authFullName_s":["S. Cristol","J.F. Paul","E. Payen","D. Bougeard","S. Hutschkat"], "halId_s":"hal-00276604", "docType_s":"ART", "producedDateY_i":2002 },{ "citationRef_s":"Catalysis Today, 2001, 70, pp.255-269", "citationFull_s":"Arnaud Travert, Christophe Dujardin, Françoise Maugé, Sylvain Cristol, Jean-François Paul, et al.. Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts. Catalysis Today, 2001, 70, pp.255-269. <a target=\"_blank\" href=\"https://hal.science/hal-00102939v1\">⟨hal-00102939⟩</a>", "title_s":["Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts"], "authFullName_s":["Arnaud Travert","Christophe Dujardin","Françoise Maugé","Sylvain Cristol","Jean-François Paul","Edmond Payen","Daniel Bougeard"], "halId_s":"hal-00102939", "docType_s":"ART", "producedDateY_i":2001 },{ "citationRef_s":"Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2001, 472, pp.97_110", "citationFull_s":"H. Chermette, F. Rogemond, O. El Beqqali, J.F. Paul, C. Donnet, et al.. Lubricating properties of molybdenum disulphur: a density functional theory study. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2001, 472, pp.97_110. <a target=\"_blank\" href=\"https://hal.science/hal-00007126v1\">⟨hal-00007126⟩</a>", "title_s":["Lubricating properties of molybdenum disulphur: a density functional theory study"], "authFullName_s":["H. Chermette","F. Rogemond","O. El Beqqali","J.F. Paul","C. Donnet","J.M. Martin","T. Le Mogne"], "halId_s":"hal-00007126", "docType_s":"ART", "producedDateY_i":2001 },{ "citationRef_s":"Journal of Physical Chemistry B, 1998, 102, pp.1578-1585", "citationFull_s":"J.F. Paul, P. Sautet. Chemisorption and transformation of CHx fragments (x=0-3) on a Pd(111) surface: a periodic density functional study. Journal of Physical Chemistry B, 1998, 102, pp.1578-1585. <a target=\"_blank\" href=\"https://hal.science/hal-00006721v1\">⟨hal-00006721⟩</a>", "title_s":["Chemisorption and transformation of CHx fragments (x=0-3) on a Pd(111) surface: a periodic density functional study"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00006721", "docType_s":"ART", "producedDateY_i":1998 },{ "citationRef_s":"3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97, 1997, Krakow, Poland", "citationFull_s":"P. Sautet, J.F. Paul. Theoretical study of the adsorption of ethylene on Pd (111): comparison between hydrogenation and cracking reactions. 3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97, 1997, Krakow, Poland. <a target=\"_blank\" href=\"https://hal.science/hal-00010547v1\">⟨hal-00010547⟩</a>", "title_s":["Theoretical study of the adsorption of ethylene on Pd (111): comparison between hydrogenation and cracking reactions"], "authFullName_s":["P. Sautet","J.F. Paul"], "halId_s":"hal-00010547", "docType_s":"COMM", "producedDateY_i":1997 },{ "citationRef_s":"Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96, 1996, Lille, France", "citationFull_s":"J.F. Paul, P. Sautet. Etude de l'adsorption et de la fragmentation de fragments CHx et C2Hx sur Pd(111) par des calculs de DFT périodiques. Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96, 1996, Lille, France. <a target=\"_blank\" href=\"https://hal.science/hal-00010897v1\">⟨hal-00010897⟩</a>", "title_s":["Etude de l'adsorption et de la fragmentation de fragments CHx et C2Hx sur Pd(111) par des calculs de DFT périodiques"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00010897", "docType_s":"COMM", "producedDateY_i":1996 },{ "citationRef_s":"6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96, 1996, Tarragona, Spain", "citationFull_s":"P. Sautet, J.F. Paul. Chemisorption and transformation of hydrocarbons molecules on a Pd(111) surface: a periodic density functional study. 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96, 1996, Tarragona, Spain. <a target=\"_blank\" href=\"https://hal.science/hal-00010651v1\">⟨hal-00010651⟩</a>", "title_s":["Chemisorption and transformation of hydrocarbons molecules on a Pd(111) surface: a periodic density functional study"], "authFullName_s":["P. Sautet","J.F. Paul"], "halId_s":"hal-00010651", "docType_s":"COMM", "producedDateY_i":1996 },{ "citationRef_s":"Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1996, 53, pp.8015-8027", "citationFull_s":"J.F. Paul, P. Sautet. Density-functional periodic study of adsorption of hydrogen on a palladium (111) surface. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1996, 53, pp.8015-8027. <a target=\"_blank\" href=\"https://hal.science/hal-00006389v1\">⟨hal-00006389⟩</a>", "title_s":["Density-functional periodic study of adsorption of hydrogen on a palladium (111) surface"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00006389", "docType_s":"ART", "producedDateY_i":1996 },{ "citationRef_s":"11th International Congress on Catalysis, 30/06/96 - 5/07/96, 1996, Baltimore, United States", "citationFull_s":"P. Sautet, J.F. Paul. Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study. 11th International Congress on Catalysis, 30/06/96 - 5/07/96, 1996, Baltimore, United States. <a target=\"_blank\" href=\"https://hal.science/hal-00010312v1\">⟨hal-00010312⟩</a>", "title_s":["Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study"], "authFullName_s":["P. Sautet","J.F. Paul"], "halId_s":"hal-00010312", "docType_s":"COMM", "producedDateY_i":1996 },{ "citationRef_s":"Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1996, 356, pp.L403-L409", "citationFull_s":"J.F. Paul, P. Sautet. Comparison of the nature of the hydrogen-metal bond on Pd(111) and Ni(111) by a periodic density functional method. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1996, 356, pp.L403-L409. <a target=\"_blank\" href=\"https://hal.science/hal-00006411v1\">⟨hal-00006411⟩</a>", "title_s":["Comparison of the nature of the hydrogen-metal bond on Pd(111) and Ni(111) by a periodic density functional method"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00006411", "docType_s":"ART", "producedDateY_i":1996 },{ "citationRef_s":"1996, pp.1253-1262", "citationFull_s":"J.F. Paul, P. Sautet. Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study. 1996, pp.1253-1262. <a target=\"_blank\" href=\"https://hal.science/hal-00009787v1\">⟨hal-00009787⟩</a>", "title_s":["Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00009787", "docType_s":"COMM", "producedDateY_i":1996 },{ "citationRef_s":"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", "citationFull_s":"P. Sautet, J.F. Paul. Density functional periodic calculations for adsorption and diffusion on transition metal surfaces: H on Pd(111). 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. <a target=\"_blank\" href=\"https://hal.science/hal-00011325v1\">⟨hal-00011325⟩</a>", "title_s":["Density functional periodic calculations for adsorption and diffusion on transition metal surfaces: H on Pd(111)"], "authFullName_s":["P. Sautet","J.F. Paul"], "halId_s":"hal-00011325", "docType_s":"COMM", "producedDateY_i":1994 },{ "citationRef_s":"8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94, 1994, Berlin, Germany", "citationFull_s":"J.F. Paul, P. Sautet. Periodic density functional calculations of the adsorption of hydrogen on a (111) Pd surface. 8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94, 1994, Berlin, Germany. <a target=\"_blank\" href=\"https://hal.science/hal-00010709v1\">⟨hal-00010709⟩</a>", "title_s":["Periodic density functional calculations of the adsorption of hydrogen on a (111) Pd surface"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00010709", "docType_s":"COMM", "producedDateY_i":1994 },{ "citationRef_s":"The Journal of physical chemistry, 1994, pp.10906-10912", "citationFull_s":"J.F. Paul, P. Sautet. Influence of the surface atom metallic coordination in the adsorption of ethylene on the platinum surface: a theoretical study. The Journal of physical chemistry, 1994, pp.10906-10912. <a target=\"_blank\" href=\"https://hal.science/hal-00005962v1\">⟨hal-00005962⟩</a>", "title_s":["Influence of the surface atom metallic coordination in the adsorption of ethylene on the platinum surface: a theoretical study"], "authFullName_s":["J.F. Paul","P. Sautet"], "halId_s":"hal-00005962", "docType_s":"ART", "producedDateY_i":1994 },{ "citationRef_s":"Europacat-1, 12/09/93 - 17/09/93, 1993, Montpellier, France", "citationFull_s":"P. Sautet, F. Delbecq, J.F. Paul. Steps, kinks and defects on a metal catalyst: a theoretical analysis of their influence on adsorption and reactivity. Europacat-1, 12/09/93 - 17/09/93, 1993, Montpellier, France. <a target=\"_blank\" href=\"https://hal.science/hal-00010831v1\">⟨hal-00010831⟩</a>", "title_s":["Steps, kinks and defects on a metal catalyst: a theoretical analysis of their influence on adsorption and reactivity"], "authFullName_s":["P. Sautet","F. Delbecq","J.F. Paul"], "halId_s":"hal-00010831", "docType_s":"COMM", "producedDateY_i":1993 }] } }

Rechercher

Paramétrage

Thèmes

Accessibilité

Jean-Francois Paul

Publications