Jean-Francois Paul
Professeur des universités
CNU : SECTION 31 - CHIMIE THEORIQUE, PHYSIQUE, ANALYTIQUE
Laboratoire / équipe
Publications
{
"response":{
"numFound":133,
"start":0,
"numFoundExact":true,
"docs":[{
"citationRef_s":"<i>RSC Adv.</i>, 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 <sub>2</sub>.. <i>RSC Adv.</i>, 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 <sub>2</sub>."],
"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":"<i>ICC 2024 - International Conference on Catalysis</i>, 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. <i>ICC 2024 - International Conference on Catalysis</i>, 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":"<i>International Journal of Molecular Sciences</i>, 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. <i>International Journal of Molecular Sciences</i>, 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":"<i>Catalysis Today</i>, 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?. <i>Catalysis Today</i>, 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":"<i>Dalton Transactions</i>, 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. <i>Dalton Transactions</i>, 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":"<i>10th International Conference on Multiscale Materials Modeling (MMM10)</i>, 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. <i>10th International Conference on Multiscale Materials Modeling (MMM10)</i>, 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":"<i>2èmes Rencontres Rayonnement et Radio-Chimie (R3C)</i>, 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. <i>2èmes Rencontres Rayonnement et Radio-Chimie (R3C)</i>, 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":"<i>23rd International Mineralogical Association General Meeting (IMA 2022)</i>, 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. <i>23rd International Mineralogical Association General Meeting (IMA 2022)</i>, 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":"<i>European Association on Applications of Surface and Interface Analysis - ECASIA 2022</i>, 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. <i>European Association on Applications of Surface and Interface Analysis - ECASIA 2022</i>, 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":"<i>Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022</i>, 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. <i>Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022</i>, 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":"<i>Chemistry - A European Journal</i>, 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. <i>Chemistry - A European Journal</i>, 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":"<i>Applied Catalysis B: Environmental</i>, 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?. <i>Applied Catalysis B: Environmental</i>, 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":"<i>Molecules</i>, 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. <i>Molecules</i>, 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":"<i>Catalysts</i>, 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. <i>Catalysts</i>, 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":"<i>Applied Catalysis B: Environmental</i>, 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). <i>Applied Catalysis B: Environmental</i>, 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":"<i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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. <i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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":"<i>Journal of Hazardous Materials</i>, 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. <i>Journal of Hazardous Materials</i>, 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":"<i>ChemCatChem</i>, 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. <i>ChemCatChem</i>, 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>Dalton Transactions</i>, 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]. <i>Dalton Transactions</i>, 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":"<i>ChemCatChem</i>, 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. <i>ChemCatChem</i>, 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":"<i>Séminaire, Nancy</i>, Oct 2019, Nancy, France",
"citationFull_s":"Jean-François Paul, Silvio Pipolo. Reaction coordinates for complex Transformations. <i>Séminaire, Nancy</i>, 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":"<i>European Conference on Applications of Surface and Interface Analysis ECASIA 2019</i>, 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. <i>European Conference on Applications of Surface and Interface Analysis ECASIA 2019</i>, 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":"<i>Journal of Radioanalytical and Nuclear Chemistry</i>, 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. <i>Journal of Radioanalytical and Nuclear Chemistry</i>, 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>LEIS Users meeting</i>, 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. <i>LEIS Users meeting</i>, 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":"<i>French Conference on Catalysis (FCCat2 2019)</i>, 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. <i>French Conference on Catalysis (FCCat2 2019)</i>, 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":"<i>FCCAT</i>, 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. <i>FCCAT</i>, 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":"<i>FCCAT2</i>, 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. <i>FCCAT2</i>, 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":"<i>Fundamental of Adsorption</i>, 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. <i>Fundamental of Adsorption</i>, 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":"<i>MACS 2019</i>, 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. <i>MACS 2019</i>, 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":"<i>International Symposium on Green Chemistry (ISGC 2019)</i>, 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/Al<sub>2</sub>O<sub>3</sub> bimetallic catalysts for the direct amination of aliphatic alcohols. <i>International Symposium on Green Chemistry (ISGC 2019)</i>, 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/Al<sub>2</sub>O<sub>3</sub> 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>Surface and Interface Analysis</i>, 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. <i>Surface and Interface Analysis</i>, 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":"<i>The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8)</i>, 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. <i>The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8)</i>, 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":"<i>8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8</i>, 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. <i>8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8</i>, 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":"<i>Tailor 2018</i>, 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. <i>Tailor 2018</i>, 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":"<i>Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018</i>, 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. <i>Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018</i>, 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":"<i>Elspec 2018</i>, 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. <i>Elspec 2018</i>, 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":"<i>8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018</i>, 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. <i>8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018</i>, 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":"<i>Gecat 2018</i>, 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. <i>Gecat 2018</i>, 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":"<i>LEIS Users meeting</i>, 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. <i>LEIS Users meeting</i>, 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":"<i>International Conference of the French Group on Zeolite</i>, 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. <i>International Conference of the French Group on Zeolite</i>, 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":"<i>Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA]</i>, 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. <i>Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA]</i>, 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":"<i>Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA]</i>, 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. <i>Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA]</i>, 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":"<i>GFZ 2018</i>, Mar 2018, Cabourg, France",
"citationFull_s":"Siwar Chibani, Laurent Cantrel, Jean-Francois Paul. Piégeage des espèces radioactives volatiles sur des adsorbants poreux. <i>GFZ 2018</i>, 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":"<i>34th GFZ 2018, 1st International Edition</i>, 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. <i>34th GFZ 2018, 1st International Edition</i>, 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":"<i>Groupe Français des Zéolithes (GFZ)- 1st International Edition</i>, 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. <i>Groupe Français des Zéolithes (GFZ)- 1st International Edition</i>, 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":"<i>Physical Chemistry Chemical Physics</i>, 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. <i>Physical Chemistry Chemical Physics</i>, 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":"<i>Journal of Catalysis</i>, 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/Al<sub>2</sub>O<sub>3</sub> bimetallic catalysts for the direct amination of aliphatic alcohols. <i>Journal of Catalysis</i>, 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/Al<sub>2</sub>O<sub>3</sub> 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":"<i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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. <i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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":"<i>Journal of Catalysis</i>, 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. <i>Journal of Catalysis</i>, 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":"<i>Physical Chemistry Chemical Physics</i>, 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. <i>Physical Chemistry Chemical Physics</i>, 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":"<i>ChemCatChem</i>, 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. <i>ChemCatChem</i>, 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":"<i>Catalysis Today</i>, 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). <i>Catalysis Today</i>, 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":"<i>Journal of Chemical Education</i>, 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. <i>Journal of Chemical Education</i>, 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":"<i>Microporous and Mesoporous Materials</i>, 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. <i>Microporous and Mesoporous Materials</i>, 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":"<i>ACS Catalysis</i>, 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. <i>ACS Catalysis</i>, 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":"<i>18èmes Journées Cyclodextrines</i>, 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». <i>18èmes Journées Cyclodextrines</i>, 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":"<i>Collaborative Conference on Crystal Growth 3CG 2016</i>, 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. <i>Collaborative Conference on Crystal Growth 3CG 2016</i>, 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":"<i>Applied Surface Science</i>, 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. <i>Applied Surface Science</i>, 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>Physical Chemistry Chemical Physics</i>, 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. <i>Physical Chemistry Chemical Physics</i>, 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":"<i>Physical Chemistry Chemical Physics</i>, 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. <i>Physical Chemistry Chemical Physics</i>, 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":"<i>Comptes Rendus. Chimie</i>, 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. <i>Comptes Rendus. Chimie</i>, 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>Berlin Cardiovascular Development Meeting 2013</i>, 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. <i>Berlin Cardiovascular Development Meeting 2013</i>, 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":"<i>Angewandte Chemie International Edition</i>, 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. <i>Angewandte Chemie International Edition</i>, 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":"<i>Journal of Physics: Condensed Matter</i>, 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.. <i>Journal of Physics: Condensed Matter</i>, 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":"<i>Chinese Journal of Catalysis</i>, 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. <i>Chinese Journal of Catalysis</i>, 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":"<i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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. <i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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":"<i>Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles</i>, 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. <i>Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles</i>, 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":"<i>ACS Chemical Biology</i>, 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. <i>ACS Chemical Biology</i>, 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":"<i>Physical Chemistry Chemical Physics</i>, 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.. <i>Physical Chemistry Chemical Physics</i>, 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":"<i>Abstracts of Papers of the American Chemical Society</i>, 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. <i>Abstracts of Papers of the American Chemical Society</i>, 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":"<i>Molecular Pharmaceutics</i>, 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. <i>Molecular Pharmaceutics</i>, 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":"<i>GECat 2008</i>, 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. <i>GECat 2008</i>, 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":"<i>Catalysis Today</i>, 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. <i>Catalysis Today</i>, 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":"<i>Catalysis Today</i>, 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. <i>Catalysis Today</i>, 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":"<i>Inorganic Chemistry</i>, 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). <i>Inorganic Chemistry</i>, 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":"<i>Dalton Transactions</i>, 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. <i>Dalton Transactions</i>, 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":"<i>EUROPACAT VII</i>, 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. <i>EUROPACAT VII</i>, 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":"<i>1st IDECAT conference on catalysis</i>, 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. <i>1st IDECAT conference on catalysis</i>, 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":"<i>CECAM: Chirality and Molecular Recognition at Surfaces</i>, 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. <i>CECAM: Chirality and Molecular Recognition at Surfaces</i>, 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":"<i>Journée RMN structurale dans le bassin parisien</i>, 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. <i>Journée RMN structurale dans le bassin parisien</i>, 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":"<i>Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER)</i>, 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. <i>Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER)</i>, 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":"<i>Topics in Catalysis</i>, 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. <i>Topics in Catalysis</i>, 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":"<i>4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4)</i>, 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. <i>4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4)</i>, 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":"<i>Journal of Physical Chemistry C</i>, 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. <i>Journal of Physical Chemistry C</i>, 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":"<i>3ème Réunion GFZ-GEcat-DivCat.</i>, 2007, La Grande Motte, France",
"citationFull_s":"Karim Hamraoui, Sylvain Cristol, Edmond Payen, Jean-François Paul. Etude théorique de MoxOy déposés sur TiO2-anatase. <i>3ème Réunion GFZ-GEcat-DivCat.</i>, 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":"<i>European Journal of Inorganic Chemistry</i>, 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. <i>European Journal of Inorganic Chemistry</i>, 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":"<i>CNRS-AIST meeting</i>, 2006, Tsukuba, Japan",
"citationFull_s":"Jean-François Paul. Thiophene hydrodesulfurization mechanism studied by density functional theory. <i>CNRS-AIST meeting</i>, 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":"<i>12th Nordic Symposium on Catalysis</i>, 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. <i>12th Nordic Symposium on Catalysis</i>, 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":"<i>Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien</i>, 2006, Tours, France",
"citationFull_s":"Sylvain Cristol, Jean-François Paul. Calcul ab-initio de paramètres RMN. <i>Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien</i>, 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":"<i>10ème journées de la matière condensée de la société française de physique (JMC 10)</i>, 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. <i>10ème journées de la matière condensée de la société française de physique (JMC 10)</i>, 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":"<i>Gecat 2006 29/05-01/06</i>, 2006, Mittelwihr, France",
"citationFull_s":"Jean-Francois Paul. Exemple d'application de chimie théorique à la catalyse hétérogène : HDS. <i>Gecat 2006 29/05-01/06</i>, 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":"<i>11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11)</i>, 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. <i>11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11)</i>, 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":"<i>Journées Nord-Ouest Européennes des Jeunes Chercheurs</i>, 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). <i>Journées Nord-Ouest Européennes des Jeunes Chercheurs</i>, 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":"<i>Second International Congress on Operando Spectroscopy</i>, 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. <i>Second International Congress on Operando Spectroscopy</i>, 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":"<i>Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5)</i>, 2006, Tokyo, Japan",
"citationFull_s":"Sylvain Cristol, Jean-François Paul, Edmond Payen. Ab-initio study of the thiophene desulfurization mechanism. <i>Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5)</i>, 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":"<i>Journal of Non-Crystalline Solids</i>, 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. <i>Journal of Non-Crystalline Solids</i>, 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":"<i>Journal of Catalysis</i>, 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. <i>Journal of Catalysis</i>, 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":"<i>Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5)</i>, 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. <i>Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5)</i>, 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":"<i>Journal of Physical Chemistry B</i>, 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. <i>Journal of Physical Chemistry B</i>, 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":"<i>Studies in Surface Science and Catalysis</i>, 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. <i>Studies in Surface Science and Catalysis</i>, 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":"<i>Seminar of the Tokyo university of Science and agriculture</i>, 2005, Tokyo, Japan",
"citationFull_s":"Jean-François Paul, Sylvain Cristol, Edmond Payen. DFT studies of the HDS mechanism. <i>Seminar of the Tokyo university of Science and agriculture</i>, 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":"<i>International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities</i>, 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. <i>International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities</i>, 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":"<i>Séminaire: Idemitsu Research Laboratories</i>, 2005, Chiba, Japan",
"citationFull_s":"Jean-François Paul. DFT Studies of the HDS mechanism. <i>Séminaire: Idemitsu Research Laboratories</i>, 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":"<i>Journal of Catalysis</i>, 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. <i>Journal of Catalysis</i>, 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":"<i>Séminaire théorique de l'Université de Caen</i>, 2005, Caen, France",
"citationFull_s":"Jean-François Paul, Sylvain Cristol. Etude ab-initio des surfaces (100) de MoS2. <i>Séminaire théorique de l'Université de Caen</i>, 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":"<i>XXI International Conference on Magnetic Resonance in Biological Systems</i>, 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. <i>XXI International Conference on Magnetic Resonance in Biological Systems</i>, 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":"<i>Applied Catalysis A : General</i>, 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. <i>Applied Catalysis A : General</i>, 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":"<i>EUROPACAT VII</i>, 2005, Sofia, Bulgaria",
"citationFull_s":"Sylvain Cristol, Jean-François Paul, Edouard Veilly, Christian Schovsbo, Edmond Payen. Thiophene hydrodesulfurization mechanism studied by density functional theory. <i>EUROPACAT VII</i>, 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":"<i>Journée « calcul numérique intensif en chimie et en physique » de l'USTL</i>, 2005, Lille, France",
"citationFull_s":"Sylvain Cristol, Karim Hamraoui, Jean-François Paul. La modélisation au laboratoire de catalyse de Lille. <i>Journée « calcul numérique intensif en chimie et en physique » de l'USTL</i>, 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":"<i>Journal of Molecular Catalysis A: Chemical</i>, 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. <i>Journal of Molecular Catalysis A: Chemical</i>, 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":"<i>EUROMAR / EENC 2005</i>, 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. <i>EUROMAR / EENC 2005</i>, 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":"<i>NIOK – NRCS-Catalysis Workshop</i>, 2005, Utrecht, Netherlands",
"citationFull_s":"Sylvain Cristol, Jean-François Paul, Edouard Veilly, Christian Schovsbo, Edmond Payen. Thiophene hydrodesulfurization mechanism studied by density functional theory. <i>NIOK – NRCS-Catalysis Workshop</i>, 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":"<i>Journal of Physical Chemistry B</i>, 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 MoS<sub>2</sub> (100) surface: A chemical potential analysis of sulphur and hydrogen coverage. 2. Effect of the total pressure on surface stability. <i>Journal of Physical Chemistry B</i>, 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 MoS<sub>2</sub> (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":"<i>Journal of Raman Spectroscopy</i>, 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. <i>Journal of Raman Spectroscopy</i>, 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":"<i>Catalysis Today</i>, 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. <i>Catalysis Today</i>, 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":"<i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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. <i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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":"<i>Journal of Physical Chemistry B</i>, 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. <i>Journal of Physical Chemistry B</i>, 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":"<i>3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97</i>, 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. <i>3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97</i>, 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":"<i>Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96</i>, 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. <i>Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96</i>, 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":"<i>6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96</i>, 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. <i>6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96</i>, 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":"<i>Physical Review B: Condensed Matter and Materials Physics (1998-2015)</i>, 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. <i>Physical Review B: Condensed Matter and Materials Physics (1998-2015)</i>, 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":"<i>11th International Congress on Catalysis, 30/06/96 - 5/07/96</i>, 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. <i>11th International Congress on Catalysis, 30/06/96 - 5/07/96</i>, 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":"<i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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. <i>Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces</i>, 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":"<i>CECAM Workshop on Recent Developments in Density Functional Theory, Computer Codes and Application in Chemistry and Physics, 1/03/94 - 3/03/94</i>, 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). <i>CECAM Workshop on Recent Developments in Density Functional Theory, Computer Codes and Application in Chemistry and Physics, 1/03/94 - 3/03/94</i>, 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":"<i>8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94</i>, 1994, Berlin, Germany",
"citationFull_s":"J.F. Paul, P. Sautet. Periodic density functional calculations of the adsorption of hydrogen on a (111) Pd surface. <i>8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94</i>, 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":"<i>The Journal of physical chemistry</i>, 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. <i>The Journal of physical chemistry</i>, 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":"<i>Europacat-1, 12/09/93 - 17/09/93</i>, 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. <i>Europacat-1, 12/09/93 - 17/09/93</i>, 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
}]
}
}