Jean-François Paul

134
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Publications

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Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS <sub>2</sub>

Wilfried G. Kanhounnon , S. Gueddida , S. Koudjina , Frédéric Richard , G. Y. S. Atohoun et al.
RSC Advances, 2024, RSC Adv, 14 (31), pp.22540-22547. ⟨10.1039/d4ra03043e⟩
Article dans une revue hal-04732105 v1
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Identification of a Ubiquinone-Ubiquinol Quinhydrone Complex in Bacterial Photosynthetic Membranes and Isolated Reaction Centers by Time-Resolved Infrared Spectroscopy

Alberto Mezzetti , Jean-Francois Paul , Winfried Leibl
International Journal of Molecular Sciences, 2023, International Journal of Molecular Sciences, 24 (6), pp.5233. ⟨10.3390/ijms24065233⟩
Article dans une revue hal-04133205 v1
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Capture of Gaseous Iodine in Isoreticular Zirconium‐Based UiO‐n Metal‐Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic Investigation

Maeva Leloire , Catherine Walshe , Philippe Devaux , Raynald Giovine , Sylvain Duval et al.
Chemistry - A European Journal, 2022, 28 (14), pp.e202104437. ⟨10.1002/chem.202104437⟩
Article dans une revue hal-03597224 v1
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How does the balance of metal and acid functions on the benchmark Mo/ZSM-5 catalyst drive the Methane dehydroaromatization reaction?

Antoine Beuque , Hao Hu , Elise Berrier , Alexander Sachse , Jean-Francois Paul et al.
Catalysis Today, 2022, 405-406, pp.168-181. ⟨10.1016/j.cattod.2022.06.001⟩
Article dans une revue hal-03702974 v1
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Capture and immobilization of gaseous ruthenium tetroxide RuO4 in UiO-66-NH2 Metal-Organic Framework

Maeva Leloire , Philippe Nerisson , Frederique Pourpoint , Marielle Huvé , Jean-Francois Paul et al.
Dalton Transactions, 2022, Dalton Transactions, 51 (42), pp.16170-16180. ⟨10.1039/d2dt02371g⟩
Article dans une revue hal-03839406 v1
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How do the products in methane dehydroaromatization impact the distinct stages of the reaction?

Antoine Beuque , Hu Hao , Elise Berrier , Nuno Batalha , Alexander Sachse et al.
Applied Catalysis B: Environmental, 2022, 309, pp.121274. ⟨10.1016/j.apcatb.2022.121274⟩
Article dans une revue hal-03647187 v1
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Characterizing the ZrC(111)/c-ZrO2(111) Hetero-Ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling

Eric Osei-Agyemang , Jean-Francois Paul , Romain Lucas , Sylvie Foucaud , Sylvain Cristol et al.
Molecules, 2022, 27 (9), pp.2954. ⟨10.3390/molecules27092954⟩
Article dans une revue hal-04134980 v1
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Transformation of Dilute Ethylene at High Temperature on Micro- and Nano-Sized H-ZSM-5 Zeolites

Antoine Beuque , Matthias Barreau , Elise Berrier , Jean-François Paul , Nuno Batalha et al.
Catalysts, 2021, 11 (2), pp.282. ⟨10.3390/catal11020282⟩
Article dans une revue hal-03157621 v1
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Mn- or Cu- substituted LaFeO 3 -based three-way catalysts: Highlighting different catalytically operating modes of La 0.67 Fe 0.8 M 0.2 O 3 (M=Cu, Mn)

Shreya Nandi , Jiang Xiang Wu , Pardis Simon , Nicolas Nuns , Martine Trentesaux et al.
Applied Catalysis B: Environmental, 2021, 296, pp.120330. ⟨10.1016/j.apcatb.2021.120330⟩
Article dans une revue hal-03322791 v1
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A DFT study of Iodine interaction with nuclear reactor cooling system surfaces under severe accident conditions

Hao Hu , Sidi Souvi , Laurent Cantrel , Jean-François Paul
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2021, 712, pp.121890. ⟨10.1016/j.susc.2021.121890⟩
Article dans une revue hal-03647775 v1
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Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach

E. Blanco , Q. Gu , J. Couble , L. Martin , T. Onfroy et al.
Journal of Physical Chemistry C, 2020, 124 (3), pp.2013-2023. ⟨10.1021/acs.jpcc.9b10472⟩
Article dans une revue hal-02472130 v1

Direct conversion of uranium dioxide UO2 to uranium tetrafluoride UF4 using the fluorinated ionic liquid [Bmim][PF6]

Florian Joly , Pardis Simon , Xavier Trivelli , Mehdi Arab , Bertrand Morel et al.
Dalton Transactions, 2020, Dalton Transactions, 49, pp.274-278. ⟨10.1039/c9dt04327f⟩
Article dans une revue hal-04442361 v1
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Structure and Quantification of Edge Sites of WS 2 /Al 2 O 3 Catalysts Coupling IR/CO Spectroscopy and DFT Calculations

Luz Zavala‐sanchez , Ibrahim Khalil , Laetitia Oliviero , Jean-François Paul , Françoise Maugé
ChemCatChem, 2020, 12 (7), pp.2066-2076. ⟨10.1002/cctc.201902053⟩
Article dans une revue hal-02968347 v1
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Chemical stability of caesium iodide deposits in air/steam atmosphere

Dorel Obada , Houssam Hijazi , Jean-François Paul , Laurent Gasnot , Anne Cecile Gregoire et al.
Journal of Hazardous Materials, 2020, 409, pp.124519. ⟨10.1016/j.jhazmat.2020.124519⟩
Article dans une revue hal-03539663 v1
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In situ IR‐ATR study of the interaction of nitrogen heteroaromatic compounds with HY zeolites: experimental and theoretical approaches

Ibrahim Khalil , Carlos Celis Cornejo , Karine Thomas , Philippe Bazin , Arnaud Travert et al.
ChemCatChem, 2020, 12 (4), pp.1095-1108. ⟨10.1002/cctc.201901560⟩
Article dans une revue hal-02347138 v1

Investigation of the Reducibility of Supported Oxomolybdate Species for Mapping of Active Centers of Partial Oxidation Reaction: In Situ Mo K-Edge XAS and DFT Study

Hao Hu , Danilo Oliveira de Souza , Elise Berrier , Jean-Francois Paul , Camille La Fontaine et al.
Journal of Physical Chemistry C, 2019, 123 (30), pp.18325-18335. ⟨10.1021/acs.jpcc.9b02732⟩
Article dans une revue hal-02323776 v1

Filtration tests of gaseous ruthenium tetroxide by sand bed and metallic filters

P. Nerisson , H. Hu , J.F. Paul , L. Cantrel , C. Vesin
Journal of Radioanalytical and Nuclear Chemistry, 2019, 321 (2), pp.591-598. ⟨10.1007/s10967-019-06612-8⟩
Article dans une revue hal-02524798 v1
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LaFeO 3 thin films as relevant models for the surface investigation of 3-way catalysts

Shreya Nandi , Dimitri Blanck , Thomas Carlier , Marie-Hélène Chambrier , Anne-Sophie Mamede et al.
Surface and Interface Analysis, 2018, 50 (11), pp.1018-1024. ⟨10.1002/sia.6450⟩
Article dans une revue hal-02309188 v1

A DFT study of RuO4 interactions with porous materials: metal–organic frameworks (MOFs) and zeolites

Siwar Chibani , Michael Badawi , Thierry Loiseau , Christophe Volkringer , Laurent Cantrel et al.
Physical Chemistry Chemical Physics, 2018, Physical Chemistry Chemical Physics, 20, pp.16770. ⟨10.1039/C8CP01950A⟩
Article dans une revue hal-02318983 v1
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Cyclodextrin-assisted low-metal Ni-Pd/Al<sub>2</sub>O<sub>3</sub> bimetallic catalysts for the direct amination of aliphatic alcohols

Ajay Tomer , Bright Kusema , Jean-François Paul , Cédric Przybylski , Eric Monflier et al.
Journal of Catalysis, 2018, 368, pp.172 - 189. ⟨10.1016/j.jcat.2018.10.002⟩
Article dans une revue hal-01901874 v1

Reactivity of Silver Iodide (β-AgI) Surfaces A Density Functional Theory Study

H. Hijazi , L. Cantrel , J.-F. Paul
Journal of Physical Chemistry C, 2018, 122 (46), pp.26401-26408. ⟨10.1021/acs.jpcc.8b06931⟩
Article dans une revue hal-02881822 v1
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Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: An ab initio molecular dynamics study

T. Bučko , S. Chibani , J.-F. Paul , L. Cantrel , M. Badawi
Physical Chemistry Chemical Physics, 2017, 40, pp.27530--27543. ⟨10.1039/c7cp05562e⟩
Article dans une revue hal-02940137 v1

In situ Raman spectroscopy evidence of an accessible phase potentially involved in the enhanced activity of La-deficient lanthanum orthoferrite in 3-way catalysis (TWC)

Elise Berrier , Dimitri Blanck , Anke Schön , Anne-Sophie Mamede , Christophe Dujardin et al.
Catalysis Today, 2017, 283, pp.151 - 157. ⟨10.1016/j.cattod.2016.03.045⟩
Article dans une revue hal-01643151 v1

Heterogeneous Catalysis with Renewed Attention: Principles, Theories, and Concepts

Franck Dumeignil , Jean-François Paul , Sébastien Paul
Journal of Chemical Education, 2017, 94 (6), pp.675-689. ⟨10.1021/acs.jchemed.6b00611⟩
Article dans une revue hal-01772442 v1

Influence of water, dihydrogen and dioxygen on the stability of the Cr2O3 surface A first-principles investigation

Sidi M.O. Souvi , M. Badawi , F. Virot , S. Cristol , L. Cantrel et al.
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2017, 666, pp.44-52. ⟨10.1016/j.susc.2017.08.005⟩
Article dans une revue hal-02552696 v1

First-Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 3

Dimitri Blanck , Elise Berrier , Jean-François Paul
ChemCatChem, 2017, 9 (12), pp.2383 - 2389. ⟨10.1002/cctc.201700110⟩
Article dans une revue hal-01913137 v1

Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite

M. Chebbi , S. Chibani , Jean-François Paul , Laurent Cantrel , Michael Badawi
Microporous and Mesoporous Materials, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩
Article dans une revue hal-02551311 v1

Facile preparation of Ni/Al 2 O 3 catalytic formulations with the aid of cyclodextrin complexes: Towards highly active and robust catalysts for the direct amination of alcohols

Ajay Tomer , Frédéric Wyrwalski , Cédric Przybylski , Jean-François Paul , Eric Monflier et al.
Journal of Catalysis, 2017, 356, pp.111-124. ⟨10.1016/j.jcat.2017.10.006⟩
Article dans une revue hal-01688064 v1

Manganese Pincer Complexes for the Base-Free, Acceptorless Dehydrogenative Coupling of Alcohols to Esters: Development, Scope, and Understanding

Duc Hanh Nguyen , Xavier Trivelli , Frédéric Capet , Jean-François Paul , Franck Dumeignil et al.
ACS Catalysis, 2017, 7 (3), pp.2022-2032. ⟨10.1021/acscatal.6b03554⟩
Article dans une revue hal-01772439 v1

Oxidation and Equilibrium Morphology of Zirconium Carbide Low Index Surfaces Using DFT and Atomistic Thermodynamic Modeling

Eric Osei-Agyemang , Jean-François Paul , Romain Lucas , Sylvie Foucaud , Sylvain Cristol
Journal of Physical Chemistry C, 2016, 120 (16), pp.8759 - 8771. ⟨10.1021/acs.jpcc.6b01460⟩
Article dans une revue hal-01877726 v1

Dynamics of a plasmon-activated p-mercaptobenzoic acid layer deposited over Au nanoparticles using time-resolved SERS

Gina Smith , Jean-Sebastien Girardon , Jean-Francois Paul , Elise Berrier
Physical Chemistry Chemical Physics, 2016, Phys. Chem. Chem. Phys., 18 (29), pp.19567-19573. ⟨10.1039/C6CP02353C⟩
Article dans une revue hal-02309221 v1

Multitechnique characterisation of 304L surface states oxidised at high temperature in steam and air atmospheres

Anne Sophie Mamede , Nicolas Nuns , Anne-Lise Cristol , Laurent Cantrel , Sidi Ould Souvi et al.
Applied Surface Science, 2016, 369, pp.510-519. ⟨10.1016/j.apsusc.2016.01.185⟩
Article dans une revue hal-01285956 v1

Stability, equilibrium morphology and hydration of ZrC(111) and (110) surfaces with H 2 O: a combined periodic DFT and atomistic thermodynamic study

Eric Osei-Agyemang , Jean-François Paul , Romain Lucas , Sylvie Foucaud , Sylvain Cristol
Physical Chemistry Chemical Physics, 2015, 17 (33), pp.21401-21413. ⟨10.1039/c5cp03031e⟩
Article dans une revue hal-02573711 v1

TiO2-anatase-supported oxorhenate catalysts prepared by oxidative redispersion of metal Re0 for methanol conversion to methylal: A multi-technique in situ/operando study

Xavier Sécordel , Asma Tougerti , Sylvain Cristol , Christophe Dujardin , Dimitri Blanck et al.
Comptes Rendus. Chimie, 2014, 17 (7-8), pp.808-817. ⟨10.1016/j.crci.2014.01.018⟩
Article dans une revue hal-03301581 v1

Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface

Eric Osei-Agyemang , Jean-François Paul , Romain Lucas , Sylvie Foucaud , Sylvain Cristol
Journal of Physical Chemistry C, 2014, 118 (24), pp.12952-12961. ⟨10.1021/jp503208n⟩
Article dans une revue hal-01078740 v1

Synergy between XANES spectroscopy and DFT to Elucidate the Amorphous Structure of Heterogeneous Catalysts: TiO2-Supported Molybdenium Oxide Catalysts

Asma Tougerti , Elise Berrier , Anne-Sophie Mamede , Camille La Fontaine , Valérie Briois et al.
Angewandte Chemie International Edition, 2013, 52, pp.6440. ⟨10.1002/ange.201300538⟩
Article dans une revue istex hal-00855400 v1

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

Filipe Vasconcelos , Sylvain Cristol , Jean-François Paul , Laurent Delevoye , Francesco Mauri et al.
Journal of Physics: Condensed Matter, 2013, 25 (25), pp.255402. ⟨10.1088/0953-8984/25/25/255402⟩
Article dans une revue hal-00828448 v1
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Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3 Catalysts, a Combined Experimental and Theoretical Study

M. Badawi , J.F. Paul , E. Payen , Y. Romero , F. Richard et al.
Oil & Gas Science and Technology - Revue d'IFP Energies nouvelles, 2013, 68 (5), pp.829-840. ⟨10.2516/ogst/2012041⟩
Article dans une revue hal-00960659 v1

Density functional theory study of lactic acid adsorption and dehydration reaction on monoclinic 011, , and zirconia surfaces

Catherine Hammaecher , Jean-François Paul
Chinese Journal of Catalysis, 2013, 300, pp.174-182. ⟨10.1016/j.jcat.2012.11.030⟩
Article dans une revue istex hal-02042997 v1

A DFT study of the hematite surface state in the presence of H-2, H2O and O-2

Michael Badawi , Jean-François Paul , Sylvain Cristol , Laurent Cantrel , Sidi M. O. Souvi
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2013, 610, pp.7-15. ⟨10.1016/j.susc.2012.12.012⟩
Article dans une revue istex hal-01518903 v1

The antimalarial ferroquine: Role of the metal and intramolecular hydrogen bond in activity and resistance

Faustine Dubar , Timothy Egan , Bruno Pradines , D. Kuter , K. K. Ncokazi et al.
ACS Chemical Biology, 2011, 6 (3), pp.275-287. ⟨10.1021/cb100322v⟩
Article dans une revue hal-00641591 v1

New insights into oxygen environments generated during phosphate glass alteration: a combined 17O MAS and MQMAS NMR and first principles calculations study.

Nina Forler , Filipe Vasconcelos , Sylvain Cristol , Jean-François Paul , Lionel Montagne et al.
Physical Chemistry Chemical Physics, 2010, 12 (31), pp.9053-62. ⟨10.1039/c003550e⟩
Article dans une revue istex hal-00665459 v1

Basic properties of supported transition metal sulfides: Combined DFT and infrared study

Arnaud Travert , Valerie Ruaux , Françoise Mauge , Jean-Francois Paul
Abstracts of Papers of the American Chemical Society, 2010, 240
Article dans une revue hal-01840508 v1

Basic Properties of Supported Transition Metal Sulfides: combined DFT and infrared study.

Arnaud Travert , Françoise Maugé , Jean-François Paul
Preprints of ACS Division of Petroleum Chemistry, 2010, 55, pp.17-20
Article dans une revue hal-05048209 v1

A DFT study on benzene adsorption over a corner site of tungsten sulfides

Ryutaro Koide , Emiel H. J. Hensen , J.F. Paul , Sylvain Cristol , E. Payen et al.
Catalysis Today, 2008, 130 (1), pp.178-182. ⟨10.1016/j.cattod.2007.08.015⟩
Article dans une revue istex hal-00328714 v1

Computational studies of (mixed)sulfides hydrotreating catalysts

Sylvain Cristol , J.F. Paul , Edmond Payen
Catalysis Today, 2008, 130 (1), pp.139-148. ⟨10.1016/j.cattod.2007.07.020⟩
Article dans une revue istex hal-00328648 v1

Investigation of the Redox Behavior of Ferroquine, a New Antimalarial

Natascha Chavain , Herve Vezin , Daniel Dive , Nadia Touati , Jean-Francois Paul et al.
Molecular Pharmaceutics, 2008, Molecular Pharmaceutics, 5 (5), pp.710-716. ⟨10.1021/mp800007x⟩
Article dans une revue hal-03371114 v1

17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7)

Filipe Vasconcelos , Sylvain Cristol , J.F. Paul , Grégory Tricot , Jean-Paul Amoureux et al.
Inorganic Chemistry, 2008, 47 (16), pp.7327-7337. ⟨10.1021/ic800637p⟩
Article dans une revue istex hal-00328742 v1

A DFT Study on benzene adsorption over tungsten sulfide: surface model and adsorption geometries

Ryutaro Koide , Emiel H. J. Hensen , Jean-François Paul , Sylvain Cristol , Edmond Payen et al.
Topics in Catalysis, 2007, 45, pp.175. ⟨10.1007/s11244-007-0261-4⟩
Article dans une revue istex hal-00169936 v1

Computational investigation of TiO2-supported isolated oxomolybdenum species

Karim Hamraoui , Sylvain Cristol , Edmond Payen , Jean-François Paul
Journal of Physical Chemistry C, 2007, 111, pp.3963. ⟨10.1021/jp0664622⟩
Article dans une revue istex hal-00169934 v1

A well-defined silica-supported dinuclear tungsten(III) amido species: synthesis, characterization and reactivity

Regis M. Gauvin , Olivier Coutelier , Elise Berrier , André Mortreux , Laurent Delevoye et al.
Dalton Transactions, 2007, pp.3127. ⟨10.1039/b708356b⟩
Article dans une revue istex hal-00192099 v1

Phosphate speciation in sodium borosilicate glasses studied by Nuclear Magnetic Resonance

Francisco Munoz , Lionel Montagne , Laurent Delevoye , Alicia Duran , Luis Pascual et al.
Journal of Non-Crystalline Solids, 2006, 352, pp.2958
Article dans une revue hal-00087174 v1

DFT study of thiophene adsorption on molybdenum sulfide

Sylvain Cristol , Jean-François Paul , Christian Schovsbo , Edouard Veilly , Edmond Payen
Journal of Catalysis, 2006, 239, pp.145
Article dans une revue hal-00097680 v1

A Density Functional Study of the Hydrogenation of Ketones Catalysed by Neutral Rhodium-Diphosphane Complexes

Francine Agbossou-Niedercorn , Jean-François Paul
European Journal of Inorganic Chemistry, 2006, (21), pp.4338-4348. ⟨10.1002/ejic.200600299⟩
Article dans une revue istex hal-00105255 v1

CO Adsorption on CoMo and NiMo Sulfide Catalysts - A Combined IR and DFT Study

Arnaud Travert , Christophe Dujardin , Françoise Maugé , Edouard Veilly , Sylvain Cristol et al.
Journal of Physical Chemistry B, 2006, 110, pp.1261. ⟨10.1021/jp0536549⟩
Article dans une revue istex hal-00097646 v1

Combined DFT/Spectroscopic study of MoOx species interacting with TiO2 support

Jean-François Paul , Karim Hamraoui , Sylvain Cristol , Anne-Sophie Mamede , Edmond Payen
Studies in Surface Science and Catalysis, 2006, 172, pp.377
Article dans une revue hal-00169932 v1

Structure and catalytic processes of N-containing species on Rh(111) from first principles

Josep Ricart , Francisco Ample , Anna Clotet , Daniel Curulla , Hans J. W. Niemantsverdriet et al.
Journal of Catalysis, 2005, 232, pp.179. ⟨10.1016/j.jcat.2005.03.010⟩
Article dans une revue istex hal-00100351 v1
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Description of coordinatively unsaturated sites regeneration over MoS2-based HDS catalysts using 35S experiments combined with computer simulations

Franck Dumeignil , Jean-Francois Paul , Edouard Veilly , Eika W. Qian , Atsushi Ishihara et al.
Applied Catalysis A : General, 2005, 289(1), pp.51-58
Article dans une revue hal-00098365 v1

An overview of kinetic and spectroscopic investigations on three-way catalysts: mechanistic aspects of the CO + NO and CO + N2O reactions

Pascal Granger , Christophe Dujardin , Jean-François Paul , Ginette Leclercq
Journal of Molecular Catalysis A: Chemical, 2005, 228, pp.241-253. ⟨10.1016/j.molcata.2004.09.081⟩
Article dans une revue istex hal-00100346 v1

Structure and Raman spectra of transient species in the catalytic disproportionation of hydrogene peroxide by molybdate ions

Madjid Arab , D. Bougeard , J.M. Aubry , J. Marko , J.F. Paul et al.
Journal of Raman Spectroscopy, 2002, 33, pp.390-396. ⟨10.1002/jrs.846⟩
Article dans une revue istex hal-00276600 v1

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

S. Cristol , J.F. Paul , E. Payen , D. Bougeard , S. Hutschkat
Journal of Physical Chemistry B, 2002, 106, pp.5659-5667. ⟨10.1021/jp0134603⟩
Article dans une revue istex hal-00276604 v1

Parallel between infrared characterisation and ab initio calculations of CO adsorption on sulphided Mo catalysts

Arnaud Travert , Christophe Dujardin , Françoise Maugé , Sylvain Cristol , Jean-François Paul et al.
Catalysis Today, 2001, 70, pp.255-269
Article dans une revue hal-00102939 v1

Lubricating properties of molybdenum disulphur: a density functional theory study

H. Chermette , F. Rogemond , O. El Beqqali , J.F. Paul , C. Donnet et al.
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2001, 472, pp.97_110
Article dans une revue hal-00007126 v1

Chemisorption and transformation of CHx fragments (x=0-3) on a Pd(111) surface: a periodic density functional study

J.F. Paul , P. Sautet
Journal of Physical Chemistry B, 1998, 102, pp.1578-1585
Article dans une revue hal-00006721 v1

Density-functional periodic study of adsorption of hydrogen on a palladium (111) surface

J.F. Paul , P. Sautet
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1996, 53, pp.8015-8027
Article dans une revue hal-00006389 v1

Comparison of the nature of the hydrogen-metal bond on Pd(111) and Ni(111) by a periodic density functional method

J.F. Paul , P. Sautet
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 1996, 356, pp.L403-L409
Article dans une revue hal-00006411 v1

Influence of the surface atom metallic coordination in the adsorption of ethylene on the platinum surface: a theoretical study

J.F. Paul , P. Sautet
The Journal of physical chemistry, 1994, pp.10906-10912
Article dans une revue hal-00005962 v1

Numerical study of the mechanical properties of Mg2SiO4 glasses

Valentin Delbecq , Tristan Albaret , Philippe Carrez , Patrick Cordier , Jean-François Paul et al.
10th International Conference on Multiscale Materials Modeling (MMM10), Oct 2022, Baltimore, United States
Communication dans un congrès hal-04095758 v1
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ToF-SIMS and XPS characterizations of fission product simulant (I, Cs) deposits after thermal treatment simulating late phase conditions of a nuclear power plant severe accident

Elouan Le Fessant , Anne Cecile Gregoire , Nicolas Nuns , Pardis Simon , Anne-Sophie Mamede et al.
European Association on Applications of Surface and Interface Analysis - ECASIA 2022, May 2022, Limerick, Ireland
Communication dans un congrès hal-04291756 v1

Capture de l’iode gazeux dans les matériaux de type MOF de la famille des UiO-n

Thierry Loiseau , Maeva Leloire , Till Bousquet , Sylvain Duval , Jean-Francois Paul et al.
2èmes Rencontres Rayonnement et Radio-Chimie (R3C), Institut de Chimie de Nice (ICN), Aug 2022, Nice, France
Communication dans un congrès hal-04287104 v1

Numerical study of the mechanical properties of Mg2SiO4 glasses

Valentin Delbecq , Philippe Carrez , Jean-Francois Paul , Silvio Pipolo , Patrick Cordier
23rd International Mineralogical Association General Meeting (IMA 2022), Jul 2022, Lyon, France
Communication dans un congrès hal-04094900 v1

Surface enrichment of Fe species on LaFeO3 model catalysts for CO Oxidation Reaction by Combination of Surface Science Techniques

Anne-Sophie Mamede , Shreya Nandi , Elise Berrier , Jean-Francois Paul
LEIS Users meeting, University of Twente, Jun 2019, Enschede, Netherlands
Communication dans un congrès hal-03514784 v1

Highlighting the role of La-deficiency in LaFeO3 model catalyst for CO oxidation reaction by combination of surface analysis techniques

Shreya Nandi , Asma Tougerti , Jean-Sébastien Girardon , Nicolas Nuns , Pardis Simon et al.
European Conference on Applications of Surface and Interface Analysis ECASIA 2019, Sep 2019, Dresden, Germany
Communication dans un congrès hal-03514705 v1

Reaction coordinates for complex Transformations

Jean-François Paul , Silvio Pipolo
Séminaire, Nancy, Oct 2019, Nancy, France
Communication dans un congrès hal-03719556 v1

Preparation of supported nickel-based catalysts with the aid of cyclodextrin for the direct amination of alcohols

Anne Ponchel , Ajay Tomer , Bright T. Kusema , Frédéric Wyrwalski , Cédric Przybylski et al.
French Conference on Catalysis (FCCat2 2019), Jun 2019, Fréjus, France
Communication dans un congrès hal-02166172 v1

Liquid-solid IR study of the interaction of N-compounds with HY zeolites. Experimental and theoretical approaches

Karine Thomas , Ibrahim Khalil , Carlos Celis Cornejo , Jean-Francois Paul , Philippe Bazin et al.
FCCAT2, Jun 2019, Fréjus, France
Communication dans un congrès hal-03516304 v1

Development of in situ liquid-solid IR-ATR methodology for the study of pyridine and indole adsorption on zeolites

Karine Thomas , Ibrahim Khalil , Carlos Celis Cornejo , Jean-Francois Paul , Philippe Bazin et al.
MACS 2019, May 2019, Cabourg, France
Communication dans un congrès hal-03516256 v1

Cyclodextrin-assisted low-metal Ni-Pd/Al<sub>2</sub>O<sub>3</sub> bimetallic catalysts for the direct amination of aliphatic alcohols

Marc Pera-Titus , Ajay Singh Tomer , Bright T. Kusema , Cédric Przybylski , Jean-François Paul et al.
International Symposium on Green Chemistry (ISGC 2019), May 2019, La Rochelle, France
Communication dans un congrès hal-02166161 v1

Trapping of radionuclides by porous materials : MOF and zeolites

Siwar Chibani , Romain Gailla , Jean-Francois Paul , François-Xavier Coudert
Fundamental of Adsorption, May 2019, Cairns, Australia
Communication dans un congrès hal-03516319 v1

Adsorption of the Complex on the TiO2(110) surface in presence of water : Ab initio molecular dynamics studies

Fatah Chiter , Asma Tougerti , Sylvain Cristol , Jean-Francois Paul
Solid-Liquid Interfaces: Challenging Molecular Aspects for Industrial Applications [SLIMAIA], Mar 2018, Rueil-Malmaison, France
Communication dans un congrès hal-03516099 v1

Piégeage des espèces radioactives volatiles sur des adsorbants poreux

Siwar Chibani , Laurent Cantrel , Jean-Francois Paul
GFZ 2018, Mar 2018, Cabourg, France
Communication dans un congrès hal-03516377 v1

Capture of radionuclides by porous materials : Metal-Organic Framework and zeolites

Siwar Chibani , Michael Badawi , Thierry Loiseau , Christophe Volkringer , Laurent Cantrel et al.
Groupe Français des Zéolithes (GFZ)- 1st International Edition, Mar 2018, Cabourg, France
Communication dans un congrès hal-02318830 v1

Étude Théorique de l’Interaction entre l’Iode et les Surfaces d’Oxyde

Hao Hu , Sidi Souvi , Laurent Cantrel , Jean-Francois Paul
Gecat 2018, May 2018, Trégunc, France
Communication dans un congrès hal-03516388 v1

FeMo-based catalysts for acrolein production : an in situ X-ray Photoelectron Spectroscopy study

Pardis Simon , Anne-Sophie Mamede , Martine Trentesaux , Anita Borowiec , Mickael Capron et al.
8th Tokyo Conference on Advanced Catalytic Science and Technology - TOCAT8, Aug 2018, Yokohama, Japan
Communication dans un congrès hal-03515093 v1

Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS / LEIS / ToF-SIMS

Anne-Sophie Mamede , Shreya Nandi , Elise Berrier , Jean-Francois Paul
LEIS Users meeting, May 2018, Londres, United Kingdom
Communication dans un congrès hal-03515298 v1

Strong trapping of iodomethane by silver mordenite: a mechanistic description by ab initio molecular dynamics

Tomáš Bučko , Siwar Chibani , Jean-Francois Paul , Laurent Cantrel , Michael Badawi
34th GFZ 2018, 1st International Edition, Mar 2018, Cabourg, France
Communication dans un congrès hal-03516366 v1

Investigation of perovskite-based model three-way catalysts using surface analysis techniques – XPS/LEIS/ToF-SIMS

Anne-Sophie Mamede , Shreya Nandi , Elise Berrier , Jean-Francois Paul
8ème Conférence francophone sur les spectroscopies d’électrons ELSPEC 2018, Jun 2018, Biarritz, France
Communication dans un congrès hal-03515320 v1

Etude spectroscopique combinée (XPS, LEIS, ToF-SIMS) de catalyseurs trois voies modèles à base de pérovskite

Shreya Nandi , Anne-Sophie Mamede , Jean-Francois Paul , Elise Berrier
Elspec 2018, Jun 2018, Biarritz, France
Communication dans un congrès hal-03516345 v1

In situ and operando IR spectroscopy for investigation of solid-liquid interfaces during fuel purification by adsorption or catalytic processes

Ibrahim Khalil , Carlos Celis Cornejo , P. Baldovino Medrano , Jean-François Paul , Karine Thomas et al.
Interfaces solide-liquide - La problématique des aspects moléculaires pour les applications industrielles scientific meeting IFPEN [SLIMAIA], Mar 2018, Rueil Malmaison, France
Communication dans un congrès hal-02015619 v1

Étude de la réactivité d’espèces iodées sur des surface d’oxyde de fer et de chrome

Hao Hu , Sidi Souvi , Laurent Cantrel , Jean-Francois Paul
Journées Nord Ouest Européennes des Jeunes Chercheurs (JNOEJC) 2018, Jun 2018, Villeneuve d'Ascq, France
Communication dans un congrès hal-03516406 v1

Facile preparation of Ni/Al₂O₃ catalytic formulations with the aid of cyclodextrin complexes for the direct amination of aliphatic alcohols with NH₃

M. Pera-Titus , A. Tomer , F. Wyrwalski , C. Przybylski , J.-F. Paul et al.
The 8th Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT8), Aug 2018, Yokohama, Japan
Communication dans un congrès hal-01972530 v1

«Direct amination of alcohols by cyclodextrin-assisted Ni/Al₂O₃ catalysts»

A. Tomer , F. Wyrwalski , C. Przybylski , J.-F. Paul , E. Monflier et al.
18èmes Journées Cyclodextrines, 2017, Lens, France
Communication dans un congrès hal-01726459 v1

Crystal Growth and Design of Neodynium Oxide Precursors and Implementation to Actinides

Murielle Rivenet , Anne-Lise Vitart , Blaise Haidon , Thibaud Delahaye , Pascal Roussel et al.
Collaborative Conference on Crystal Growth 3CG 2016, Sep 2016, San Sebastian, Spain
Communication dans un congrès hal-02331554 v1
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A method for accurate, non-destructive diagnosis of congenital heart defects from heart specimens

Jean-Marc Schleich , Tariq Abdulla , Lucile Houyel , Jean-François Paul , Ron Summers et al.
Berlin Cardiovascular Development Meeting 2013, Sep 2013, Berlin, Germany
Communication dans un congrès inserm-00872020 v1

Structure et réactivité d'oxomolybdates supportés sur TiO2 : Une analyse combinée DFT / spectroscopies operando

Elise Berrier , Xavier Sécordel , Anne-Sophie Mamede , Sylvain Cristol , J.F. Paul et al.
GECat 2008, May 2008, Hammamet, Tunisie
Communication dans un congrès hal-00347588 v1

Modelling the adsorption of thiophene and benzene on MoS2: On the importance of a good surface description

Sylvain Cristol , Jean-François Paul , Edmond Payen , Emiel H. J. Hensen , Ryutaro Koide et al.
CECAM: Chirality and Molecular Recognition at Surfaces, 2007, Lyon, France
Communication dans un congrès hal-00169946 v1

Operando study of methanol oxidation over alumina-supported oxomolybdenum

Sylvain Cristol , Mickaël Capron , Christophe Dujardin , Anne-Sophie Mamede , Jean-François Paul et al.
1st IDECAT conference on catalysis, 2007, Porquerolles, France
Communication dans un congrès hal-00169971 v1

Structure optimization of phosphates by 17O NMR and first-principles calculations

Filipe Vasconcelos , Sylvain Cristol , Laurent Delevoye , Gregory Tricot , Jean-François Paul et al.
Structure elucidation by coMbining mAgnetic Resonance, compuTation modEling and diffractions (SMARTER), 2007, Aveiro, Portugal
Communication dans un congrès hal-00169960 v1

Calcul ab-initio et RMN de l'oxygène-17 dans les phosphates

Filipe Vasconcelos , Sylvain Cristol , Laurent Delevoye , Gregory Tricot , Jean-François Paul et al.
Journée RMN structurale dans le bassin parisien, 2007, Orsay, France
Communication dans un congrès hal-00169997 v1

Methanol oxidation on MoO3 entities deposited on TiO2: A DFT mechanistic study

Karim Hamraoui , Sylvain Cristol , Edmond Payen , Jean-François Paul
EUROPACAT VII, 2007, Turku/Abo, Finland
Communication dans un congrès hal-00169974 v1

A DFT study of benzene adsorption on a corner site of tungsten sulfide

Ryutaro Koide , Emiel H. J. Hensen , Jean-François Paul , Sylvain Cristol , Edmond Payen et al.
4th International symposium on the molecular aspects of catalysis by sulfides (MACS 4), 2007, Doorn, Netherlands
Communication dans un congrès hal-00169942 v1

Etude théorique de MoxOy déposés sur TiO2-anatase

Karim Hamraoui , Sylvain Cristol , Edmond Payen , Jean-François Paul
3ème Réunion GFZ-GEcat-DivCat., 2007, La Grande Motte, France
Communication dans un congrès hal-00170001 v1

Thiophene hydrodesulfurization mechanism studied by density functional theory

Jean-François Paul
CNRS-AIST meeting, 2006, Tsukuba, Japan
Communication dans un congrès hal-00101484 v1

A DFT study on benzene adsorption over tungsten sulfides

Ryutaro Koide , Emiel H. J. Hensen , Rutger A. van Santen , Sylvain Cristol , Jean-François Paul et al.
12th Nordic Symposium on Catalysis, 2006, Trondheim, Norway
Communication dans un congrès hal-00101487 v1

Modélisation de l'adsorption du thiophène et du benzène sur MoS2 : Importance d'une bonne description de la surface

Sylvain Cristol , Jean-François Paul , Edmond Payen
10ème journées de la matière condensée de la société française de physique (JMC 10), 2006, Toulouse, France
Communication dans un congrès hal-00097955 v1

Calcul ab-initio de paramètres RMN

Sylvain Cristol , Jean-François Paul
Journée de Janvier du Réseau RMN Structurale dans le Grand Bassin Parisien, 2006, Tours, France
Communication dans un congrès hal-00097954 v1

Exemple d'application de chimie théorique à la catalyse hétérogène : HDS

Jean-Francois Paul
Gecat 2006 29/05-01/06, 2006, Mittelwihr, France
Communication dans un congrès hal-00101671 v1

Combined DFT/Spectroscopic Studies of MoOx Species Interacting with TiO2 Support

Karim Hamraoui , Jean-François Paul , Sylvain Cristol , Anne-Sophie Mamede , Edmond Payen
11th International Conference on Theoretical Aspects of Catalysis (ICTAC-11), 2006, Berlin, Germany
Communication dans un congrès hal-00097972 v1

Étude théorique des catalyseurs d'oxyde de molybdène monomérique supporté sur l'oxyde de Titane (MoOx-TiO2)

Karim Hamraoui , Jean-François Paul , Sylvain Cristol , Anne-Sophie Mamede , Edmond Payen
Journées Nord-Ouest Européennes des Jeunes Chercheurs, 2006, Lille, France
Communication dans un congrès hal-00101754 v1

Operando studies of alumina-supported oxomolybdates for methanol selective oxidation

Sylvain Cristol , Mickaël Capron , Christophe Dujardin , Anne-Sophie Mamede , Karim Hamraoui et al.
Second International Congress on Operando Spectroscopy, 2006, Toledo, Spain
Communication dans un congrès hal-00097917 v1

Ab-initio study of the thiophene desulfurization mechanism

Sylvain Cristol , Jean-François Paul , Edmond Payen
Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, Tokyo, Japan
Communication dans un congrès hal-00097973 v1

Combined DFT/spectroscopic studies of MoOx species interacting with TiO2 support

Jean-François Paul , Karim Hamraoui , Sylvain Cristol , Anne-Sophie Mamede , Edmond Payen
Fifth Tokyo Conference on Advanced Catalytic Science and Technology (TOCAT5), 2006, France
Communication dans un congrès hal-00097933 v1

DFT Studies of the HDS mechanism

Jean-François Paul
Séminaire: Idemitsu Research Laboratories, 2005, Chiba, Japan
Communication dans un congrès hal-00101486 v1

Etude ab-initio des surfaces (100) de MoS2

Jean-François Paul , Sylvain Cristol
Séminaire théorique de l'Université de Caen, 2005, Caen, France
Communication dans un congrès hal-00097957 v1

Calculations of Chemical Shielding and Electric Field Gradient Tensors in Molecular Sieves

Gurpreet Singh , S. Ganapathy , Jean-Paul Amoureux , Jean-François Paul , Sylvain Cristol
XXI International Conference on Magnetic Resonance in Biological Systems, 2005, Hyderabad, India
Communication dans un congrès hal-00097967 v1

DFT studies of the HDS mechanism

Jean-François Paul , Sylvain Cristol , Edmond Payen
Seminar of the Tokyo university of Science and agriculture, 2005, Tokyo, Japan
Communication dans un congrès hal-00097959 v1

Combined DFT / spectroscopic study of MoOx species interacting with TiO2

Jean-François Paul , Karim Hamraoui , Sylvain Cristol , Anne-Sophie Mamede , Edmond Payen
International Symposium Catalysis on oxide materials - theory and experiment - sharing needs and capabilities, 2005, Cracow, Poland
Communication dans un congrès hal-00097910 v1

Thiophene hydrodesulfurization mechanism studied by density functional theory

Sylvain Cristol , Jean-François Paul , Edouard Veilly , Christian Schovsbo , Edmond Payen
EUROPACAT VII, 2005, Sofia, Bulgaria
Communication dans un congrès hal-00097971 v1

La modélisation au laboratoire de catalyse de Lille

Sylvain Cristol , Karim Hamraoui , Jean-François Paul
Journée « calcul numérique intensif en chimie et en physique » de l'USTL, 2005, Lille, France
Communication dans un congrès hal-00097950 v1

Cluster and periodic approaches for ab-initio calculation of NMR parameters in silicates and zeolites

Sylvain Cristol , Jean-Paul Amoureux , S. Ganapathy , Jean-François Paul , Gurpreet Singh et al.
EUROMAR / EENC 2005, 2005, Veldhoven, Netherlands
Communication dans un congrès hal-00097968 v1

Thiophene hydrodesulfurization mechanism studied by density functional theory

Sylvain Cristol , Jean-François Paul , Edouard Veilly , Christian Schovsbo , Edmond Payen
NIOK – NRCS-Catalysis Workshop, 2005, Utrecht, Netherlands
Communication dans un congrès hal-00097845 v1

Theoretical study of the adsorption of ethylene on Pd (111): comparison between hydrogenation and cracking reactions

P. Sautet , J.F. Paul
3rd European Congress on Catalysis, Europacat III, 31/08/97 - 6/09/97, 1997, Krakow, Poland
Communication dans un congrès hal-00010547 v1

Etude de l'adsorption et de la fragmentation de fragments CHx et C2Hx sur Pd(111) par des calculs de DFT périodiques

J.F. Paul , P. Sautet
Journées francophones des Jeunes physico-Chimistes, 16/07/96 - 18/07/96, 1996, Lille, France
Communication dans un congrès hal-00010897 v1

Chemisorption and transformation of hydrocarbons molecules on a Pd(111) surface: a periodic density functional study

P. Sautet , J.F. Paul
6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, 2/06/96 - 7/06/96, 1996, Tarragona, Spain
Communication dans un congrès hal-00010651 v1

Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study

P. Sautet , J.F. Paul
11th International Congress on Catalysis, 30/06/96 - 5/07/96, 1996, Baltimore, United States
Communication dans un congrès hal-00010312 v1

Chemisorption and decomposition of C1 and C2 hydrocarbons on a Pd(111) surface: a periodic density functional study

J.F. Paul , P. Sautet
1996, pp.1253-1262
Communication dans un congrès hal-00009787 v1

Density functional periodic calculations for adsorption and diffusion on transition metal surfaces: H on Pd(111)

P. Sautet , J.F. Paul
CECAM Workshop on Recent Developments in Density Functional Theory, Computer Codes and Application in Chemistry and Physics, 1/03/94 - 3/03/94, 1994, Lyon, France
Communication dans un congrès hal-00011325 v1

Periodic density functional calculations of the adsorption of hydrogen on a (111) Pd surface

J.F. Paul , P. Sautet
8th International Congress on Quantum Chemical Aspects of Heterogeneous Catalysis, 26/06/94 - 28/06/94, 1994, Berlin, Germany
Communication dans un congrès hal-00010709 v1

Steps, kinks and defects on a metal catalyst: a theoretical analysis of their influence on adsorption and reactivity

P. Sautet , F. Delbecq , J.F. Paul
Europacat-1, 12/09/93 - 17/09/93, 1993, Montpellier, France
Communication dans un congrès hal-00010831 v1
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On the tracks of surface dynamics of LaFeO3-based perovskites

Elise Berrier , Shreya Nandi , Ahmed Addad , Marie-Hélène Chambrier , Anne-Sophie Mamede et al.
ICC 2024 - International Conference on Catalysis, Jul 2024, Lyon (FRANCE), France. 2024
Poster de conférence hal-04673441 v1

Caractérisations ToF-SIMS et XPS de dépôts de produits de fission (I, Cs) après traitement thermique simulant les conditions de phase tardive d'un accident grave de centrale nucléaire

Elouan Le Fessant , A-C Grégoire , Nicolas Nuns , Simon Pardis , Anne-Sophie Mamede et al.
Journées Nationales des Spectroscopies de Photoémission - JNSPE 2022, May 2022, Dijon, France
Poster de conférence hal-04291730 v1

Liquid solid IR study of the interact of N compounds experiments and theory

Karine Thomas , Ibrahim Khalil , Carlos Celis Cornejo , Jean-Francois Paul , Philippe Bazin et al.
FCCAT, Jun 2019, Fréjus, France. Chem CatChem
Poster de conférence hal-02171789 v1

In situ and operando IR-ATR spectroscopy for investigation of solid-liquid interfaces by adsorption or catalytic processes for fuel purification

Ibrahim Khalil , Carlos Celis Cornejo , Karine Thomas , V G Baldovino Medrano , Jean-François Paul et al.
International Conference of the French Group on Zeolite, Mar 2018, Cabourg, France
Poster de conférence hal-02018822 v1

Reversible Mobility of Bulk Species in Perovskite Based Three Way Catalysis by Operando/in situ Analyses

Shreya Nandi , Anne-Sophie Mamede , Jean-Francois Paul , Elise Berrier
Tailor 2018, Jun 2018, Ystad, Sweden
Poster de conférence hal-03516430 v1