Accéder directement au contenu

Co-auteurs

Nombre de documents

53

Professor of Physical and Theoretical Chemistry


I am Professor of Physical and Theoretical Chemistry at the Paul Sabatier University of Toulouse, in the Laboratory of Physics and Chemistry of Nano-Objets (LPCNO). In 1993 I received a PhD in theoretical chemistry from the same university. From 1997 to 1999 I occupied a two-year full-time research position at the CNRS, dedicated to the development of molecular pseudopotentials. In 2002, I obtained the so-called Habilitation à Diriger des Recherches, entitled “Functional chemical groups: actors or spectators?”.

Among other responsibilities, I am the current head of the Physical and Chemical Modeling group of this laboratory, since 2007, member of the executive committee of the NEXT project, and head of the new NanoX Graduate School of Research in Toulouse.

My research interests include Metal clusters and Nanoclusters, Coordination Chemistry and Theoretical Inorganic Chemistry, Peptidomimetic Compounds, Global Optimization Methods, Molecular Pseudopotentials, Spectroscopic Properties of Large Molecules, mainly using DFT methods. These last years, I am attempting to bridging the gap between molecular inorganic chemistry and nanochemistry.


Article dans une revue49 documents

  • Houssein Nasrallah, Yuanyuan Min, Emmanuel Lerayer, Tuan-Anh Nguyen, Didier Poinsot, et al.. Nanocatalysts for High Selectivity Enyne Cyclization: Oxidative Surface Reorganization of Gold Sub-2-nm Nanoparticle Networks. JACS Au, ACS Publications, 2021, 1 (2), pp.187-200. ⟨10.1021/jacsau.0c00062⟩. ⟨hal-03129914⟩
  • Miquel Cardona-Farreny, Pierre Lecante, Jerome Esvan, Chiara Dinoi, Iker Del rosal, et al.. Bimetallic RuNi nanoparticles as catalysts for upgrading biomass: metal dilution and solvent effects on selectivity shifts. Green Chemistry, Royal Society of Chemistry, 2021, 23 (21), pp.8480-8500. ⟨10.1039/D1GC02154K⟩. ⟨hal-03412846⟩
  • Yuanyuan Min, Houssein Nasrallah, Didier Poinsot, Pierre Lecante, Yann Tison, et al.. 3D Ruthenium Nanoparticle Covalent Assemblies from Polymantane Ligands for Confined Catalysis. Chemistry of Materials, American Chemical Society, 2020, 32 (6), pp.2365-2378. ⟨10.1021/acs.chemmater.9b04737⟩. ⟨hal-02541912⟩
  • Viktor Pfeifer, Marie Certiat, Donia Bouzouita, Alberto Palazzolo, Sébastien Garcia-Argote, et al.. Hydrogen Isotope Exchange Catalyzed by Ru Nanocatalysts: Labelling of Complex Molecules Containing N-Heterocycles and Reaction Mechanism Insights. Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26, pp.4988-4996. ⟨10.1002/chem.201905651⟩. ⟨cea-02487414⟩
  • Juliana Barros Barbosa, Pierre-Louis Taberna, Valérie Bourdon, I.C. Gerber, Romuald Poteau, et al.. Mo thio and oxo-thio molecular complexes film as self-healing catalyst for photocatalytic hydrogen evolution on 2D materials. Applied Catalysis B: Environmental, Elsevier, 2020, 278, pp.119288-119301. ⟨10.1016/j.apcatb.2020.119288⟩. ⟨hal-03031655⟩
  • Elena Martín Morales, Yannick Coppel, Pierre Lecante, Iker Del rosal, Romuald Poteau, et al.. When organophosphorus ruthenium complexes covalently bind to ruthenium nanoparticles to form nanoscale hybrid materials. Chemical Communications, Royal Society of Chemistry, 2020, 56 (29), pp.4059-4062. ⟨10.1039/d0cc00442a⟩. ⟨hal-02569549⟩
  • Viktor Pfeifer, Marie Certiat, Donia Bouzouita, Alberto Palazzolo, Sébastien Garcia‐argote, et al.. Cover Feature: Hydrogen Isotope Exchange Catalyzed by Ru Nanocatalysts: Labelling of Complex Molecules Containing N ‐Heterocycles and Reaction Mechanism Insights (Chem. Eur. J. 22/2020). Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (22), pp.4883-4883. ⟨10.1002/chem.202000874⟩. ⟨hal-02908228⟩
  • Camila Rivera‐cárcamo, Faqiang Leng, I.C. Gerber, Iker Del rosal, Romuald Poteau, et al.. Catalysis to discriminate single atoms from subnanometric ruthenium particles in ultra-high loading catalysts. Catalysis Science & Technology, Royal Society of Chemistry, 2020, 10 (14), pp.4673-4683. ⟨10.1039/D0CY00540A⟩. ⟨hal-02904642⟩
  • Hugo Petitjean, Christine Lepetit, Zalfa Nour, Romuald Poteau, Iker Del rosal, et al.. How Cu I and Na I Interact with Faujasite Zeolite? A Theoretical Investigation. Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (51), pp.28026-28037. ⟨10.1021/acs.jpcc.0c06862⟩. ⟨hal-03117227⟩
  • Roberto Gonzalez-Gomez, Iker Del rosal, Karine Philippot, Romuald Poteau. DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2019, 138 (8), pp.95. ⟨10.1007/s00214-019-2484-4⟩. ⟨hal-02388707⟩
  • Chantal Galaup, L. Auriel, J. Dubs, C. Dehoux, Véronique Gilard, et al.. Blue wine, a color obtained with synthetic blue dye addition: two case studies. European Food Research and Technology, Springer Verlag (Germany), 2019, 245 (8), pp.1777-1782. ⟨10.1007/s00217-019-03295-z⟩. ⟨hal-02339233⟩
  • Roberto Gonzalez-Gomez, Lucy Cusinato, Christian Bijani, Yannick Coppel, Pierre Lecante, et al.. Carboxylic acid-capped ruthenium nanoparticles: experimental and theoretical case study with ethanoic acid. Nanoscale, Royal Society of Chemistry, 2019, 11 (19), pp.9392-9409. ⟨10.1039/c9nr00391f⟩. ⟨hal-02131929⟩
  • Niels Rothermel, Donia Bouzouita, Tobias Röther, Torsten Gutmann, Iker Del rosal, et al.. Surprising Differences of Alkane C‐H Activation Catalyzed by Ruthenium Nanoparticles: Complex Surface‐Substrate Recognition?. ChemCatChem, Wiley, 2018, 10 (19), pp.4243-4247. ⟨10.1002/cctc.201801022⟩. ⟨hal-02296026⟩
  • Jorge Vargas, Valeri Petkov, El Said A. Nouh, Raj-Kumar Ramamoorthy, Lise-Marie Lacroix, et al.. Ultrathin Gold Nanowires with the Polytetrahedral Structure of Bulk Manganese. ACS Nano, American Chemical Society, 2018, 12 (9), pp.9521-9531. ⟨10.1021/acsnano.8b05036⟩. ⟨hal-01948403⟩
  • I.C. Gerber, Romuald Poteau. Critical assessment of charge transfer estimates in non-covalent graphene doping. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (11), pp.156. ⟨10.1007/s00214-018-2365-2⟩. ⟨hal-02131734⟩
  • Marie Bélières, Valérie Sartor, Paul-Louis Fabre, Romuald Poteau, Guillaume Bordeau, et al.. Simple electron donor molecules based on triphenylamine and carbazole derivatives. Dyes and Pigments, Elsevier, 2018, 153, pp.275-283. ⟨10.1016/j.dyepig.2018.02.022⟩. ⟨hal-02194915⟩
  • Jordi Creus, Samuel Drouet, S. Surinach, Pierre Lecante, Vincent Collière, et al.. Ligand-capped Ru nanoparticles as efficient electrocatalyst for the hydrogen evolution reaction. ACS Catalysis, American Chemical Society, 2018, 8, pp.11094-11102. ⟨10.1021/acscatal.8b03053⟩. ⟨hal-01954374⟩
  • El Said A. Nouh, Edwin Baquero, Lise-Marie Lacroix, Fabien Delpech, Romuald Poteau, et al.. Surface-Engineering of Ultrathin Gold Nanowires: Tailored Self-Assembly and Enhanced Stability. Langmuir, American Chemical Society, 2017, 33 (22), pp.5456-5463. ⟨10.1021/acs.langmuir.7b00477⟩. ⟨hal-01799435⟩
  • Simon Tricard, Olivier Said-Aizpuru, Donia Bouzouita, Suhail Usmani, Angélique Gillet, et al.. Chemical tuning of Coulomb blockade at room-temperature in ultra-small platinum nanoparticle self-assemblies. Materials Horizons, cRoyal Society of Chemistry, 2017, 4 (3), pp.487-492. ⟨10.1039/c6mh00419a⟩. ⟨hal-01552606⟩
  • Luis Miguel Martinez-Pietro, Israel Cano, A. Marquez, Edwin Baquero, Simon Tricard, et al.. Zwitterionic amidinates as effective ligands for platinum nanoparticle hydrogenation catalysts. Chemical Science , The Royal Society of Chemistry, 2017, 8 (4), pp.2931-2941. ⟨10.1039/C6SC05551F⟩. ⟨hal-01940898⟩
  • Lucy Cusinato, Iker Del rosal, Romuald Poteau. Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment. Dalton Transactions, Royal Society of Chemistry, 2017, 46 (2), pp.378-395. ⟨10.1039/C6DT04207D⟩. ⟨hal-01961183⟩
  • Lucy Cusinato, Luis Miguel Martinez-Pietro, Bruno Chaudret, Iker Del rosal, Romuald Poteau. Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas. Nanoscale, Royal Society of Chemistry, 2016, 8 (21), pp.10974-10992. ⟨hal-01960027⟩
  • Anais Loubat, Lise-Marie Lacroix, Antoine Robert, Marianne Imperor-Clerc, Romuald Poteau, et al.. Ultrathin Gold Nanowires: Soft-Templating versus Liquid Phase Synthesis, a Quantitative Study. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (8), pp.4422-4430. ⟨10.1021/acs.jpcc.5b00242⟩. ⟨hal-02020268⟩
  • Stefan Arndt, Mathias Kramer, Waldemar Fegler, Yumiko Nakajima, Iker Del rosal, et al.. Yttrium Dihydride Cation [YH 2 (THF) 2 ] + n : Aggregate Formation and Reaction with (NNNN)-Type Macrocycles. Organometallics, American Chemical Society, 2015, 34 (15), pp.3739-3747. ⟨hal-01969418⟩
  • Céline Taglang, Luis Miguel Martinez-Pietro, Iker Del rosal, Laurent Maron, Romuald Poteau, et al.. Enantiospecific C-H activation using ruthenium nanocatalysts. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2015, 54 (36), pp.10474-10477. ⟨10.1002/anie.201504554⟩. ⟨hal-01920824⟩
  • Iker Del rosal, I.C. Gerber, Romuald Poteau, Laurent Maron. Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 °C: a theoretical investigation. New Journal of Chemistry, Royal Society of Chemistry, 2015, 39 (10), pp.7703-7715. ⟨hal-01969145⟩
  • Romuald Poteau, Gilberte Chambaud, S. Antonczak. Chimie théorique : les défis d'une filière de formation à faibles effectifs. L'Actualité Chimique, Société chimique de France, 2014, Février-Mars 2014 (382-383), pp.8. ⟨hal-01081737⟩
  • Eric Bonnefille, Fernando Novio, Torsten Gutmann, Romuald Poteau, Pierre Lecante, et al.. Tin-decorated ruthenium nanoparticles: a way to tune selectivity in hydrogenation reaction. Nanoscale, Royal Society of Chemistry, 2014, 6 (16), pp.9806-9816. ⟨10.1039/c4nr00791c⟩. ⟨hal-02023203⟩
  • Guntram Fischer, Romuald Poteau, Sebastien Lachaize, I.C. Gerber. Surfaces of a Colloidal Iron Nanoparticle in Its Chemical Environment: A DFT Description. Langmuir, American Chemical Society, 2014, 30 (39), pp.11670-11680. ⟨hal-01969502⟩
  • Catherine Hemmert, Romuald Poteau, Manon Laurent, Heinz Gornitzka. Dinuclear gold(I) and gold(III) complexes involving di(N-heterocyclic carbene) ligands – Synthesis, characterization and DFT studies. Journal of Organometallic Chemistry, Elsevier, 2013, 745-746, pp.242-250. ⟨10.1016/j.jorganchem.2013.07.082⟩. ⟨hal-02907998⟩
  • Torsten Gutmann, Eric Bonnefille, Hergen Breitzke, Pierre-Jean Debouttière, Karine Philippot, et al.. Investigation of the surface chemistry of phosphine-stabilized ruthenium nanoparticles - an advanced solid-state NMR study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (40), pp.17383-17394. ⟨10.1039/C3CP52927D⟩. ⟨hal-00995693⟩
  • Iker Del rosal, Maxime Mercy, I.C. Gerber, Romuald Poteau. Ligand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles. ACS Nano, American Chemical Society, 2013, ⟨10.1021/nn403364p⟩. ⟨hal-02366322⟩
  • Catherine Hemmert, Romuald Poteau, François Jean-Baptiste-Dit-Dominique, Paola Ceroni, Giacomo Bergamini, et al.. Amide-Functionalized Bis(NHC) Systems: Anion Effect on Gold-Gold Interactions. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2012, 2012 (24), pp.3892-3898. ⟨10.1002/ejic.201200323⟩. ⟨hal-02909926⟩
  • Jérémy Cure, Romuald Poteau, I.C. Gerber, Heinz Gornitzka, Catherine Hemmert. Dimeric Gold Bis(carbene) Complexes by Transmetalation in Water. Organometallics, American Chemical Society, 2012, 31 (2), pp.619-626. ⟨10.1021/om2009183⟩. ⟨hal-02909587⟩
  • Amalia Poblador-Bahamonde, Romuald Poteau, Christophe Raynaud, Odile Eisenstein. DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.. Dalton Transactions, Royal Society of Chemistry, 2011, 40 (42), pp.11321 - 11326. ⟨10.1039/C1DT11135C⟩. ⟨hal-00633440⟩
  • Torsten Gutmann, Bernadeta Walaszek, Xu Yeping, Maria Wächtler, Iker Del rosal, et al.. Hydrido-Ruthenium Cluster Complexes as Models for Reactive Surface Hydrogen Species of Ruthenium Nanoparticles. Solid-State 2 H NMR and Quantum Chemical Calculations. Journal of the American Chemical Society, American Chemical Society, 2010, 132 (33), pp.11759-11767. ⟨10.1021/ja104229a⟩. ⟨hal-02350833⟩
  • Michel Caffarel, Jean-Paul Malrieu, Romuald Poteau, Alejandro Ramirez-Solis. Jean-Pierre Daudey, a scientific itinerary. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.99-108. ⟨10.1007/s00214-009-0718-6⟩. ⟨hal-00866178⟩
  • Christophe Raynaud, Iker Del rosal, Franck Jolibois, Laurent Maron, Romuald Poteau. Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.151-163. ⟨10.1007/s00214-009-0615-z⟩. ⟨hal-00493604⟩
  • C. Prouillac, Patricia Vicendo, Jean-Christophe Garrigues, Romuald Poteau, G. Rima. Evaluation of new thiadiazoles and benzothiazoles as potential radioprotectors : Free radical scavenging activity in vitro and theoretical studies (QSAR, DFT). Free Radical Biology and Medicine, Elsevier, 2009, 46, pp.1139-1148. ⟨hal-00443809⟩
  • Georges Trinquier, Romuald Poteau, Laurent Maron, Bruno Chaudret. Theoretical proposal for an organometallic route to cis-peptides. New Journal of Chemistry, Royal Society of Chemistry, 2009, 33 (9), pp.1833-1836. ⟨10.1039/B904139G⟩. ⟨hal-00835609⟩
  • Lucile Fischer, Claude Didierjean, Franck Jolibois, Vincent Semetey, Jose Manuel Lozano, et al.. Propensity for local folding induced by the urea fragment in short-chain oligomers.. Organic and Biomolecular Chemistry, Royal Society of Chemistry, 2008, 6 (14), pp.2596-610. ⟨10.1039/b801139g⟩. ⟨hal-00294129⟩
  • Simon Mathieu, Romuald Poteau, Georges Trinquier. Estimating the "Steric clash" at cis peptide bonds. Journal of Physical Chemistry B, American Chemical Society, 2008, 112 (26), pp.7894-7902. ⟨10.1021/jp711082d⟩. ⟨hal-00952040⟩
  • Christophe Raynaud, Romuald Poteau, Laurent Maron, Franck Jolibois. Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone. Journal of Molecular Structure: THEOCHEM, Elsevier, 2006, 771 (1-3), pp.43-50. ⟨10.1016/j.theochem.2006.03.038⟩. ⟨hal-00171228⟩
  • Yannick Carissan, Fabienne Bessac, Fabienne Alary, Jean-Louis Heully, Romuald Poteau. What can we do with an effective group potential?. International Journal of Quantum Chemistry, Wiley, 2006, 106 (3), pp.727 - 733. ⟨10.1002/qua.20837⟩. ⟨hal-01447606⟩
  • F. Gutierrez, C. Rabbe, Romuald Poteau, J. Daudey. Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT. Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (19), pp.4325-4330. ⟨10.1021/JP044786P⟩. ⟨cea-03095749⟩
  • Fabienne Bessac, Fabienne Alary, Yannick Carissan, Jean-Louis Heully, Jean-Pierre Daudey, et al.. Effective group potentials: a powerful tool for hybrid QM/MM methods?. Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩. ⟨hal-01442316⟩
  • Romuald Poteau, Daniel Maynau, Fernand Spiegelmann. Monte Carlo ab initio simulation of the absorption spectrum of Na4. Chemical Physics, Elsevier, 1993, 175, pp.289-297. ⟨10.1016/0301-0104(93)85158-5⟩. ⟨hal-01757359⟩
  • Romuald Poteau, Daniel Maynau, Jean-Pierre Daudey, Fernand Spiegelman. Static, statistical, and dynamical properties of small sodium clusters. Zeitschrift für Physik D Atoms, Molecules and Clusters, Springer Verlag, 1993, 26 (1-4), pp.232 - 235. ⟨10.1007/BF01429154⟩. ⟨hal-01755338⟩
  • Romuald Poteau, Fernand Spiegelmann. Distance-dependent Hückel-type model for the study of sodium clusters. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 1992, 45 (4), pp.1878-1888. ⟨10.1103/PhysRevB.45.1878⟩. ⟨hal-01755301⟩

Communication dans un congrès3 documents

  • Elena Martín Morales, Yannick Coppel, Iker Del rosal, Romuald Poteau, Pierre Sutra, et al.. A one-pot organometallic approach to access hybrid nanomaterials based on organophosphorous transition metal complexes covalenttly bonded to metal nanoparticles. Polymat 2019, 10th International Conference on Polymers and Advanced Materials, Oct 2019, Huatulco, Mexico. pp.67-70. ⟨hal-03056924⟩
  • Elena Martín Morales, Yannick Coppel, Iker Del rosal, Romuald Poteau, Pierre Sutra, et al.. A one-pot organometallic approach to access hybrid nanomaterials based on organophosphorus transition metal complexes covalently bonded to metal nanoparticles. Polymat 2019 : 10th International Conference on Polymers and Advanced Materials, Oct 2019, Huatulco, Mexico. pp.67-70. ⟨hal-03234973⟩
  • Simon Tricard, Olivier Said-Aizpuru, Donia Bouzouita, Suhail Usmani, Angélique Gillet, et al.. Tuning Coulomb blockade in ultra-small metallic nanoparticle self-assemblies, at room-temperature. Nanotechnology Materials and Devices Conference (NMDC), Oct 2016, Toulouse, France. ⟨hal-01968973⟩

Poster1 document

  • Chantal Galaup, Véronique Gilard, Romuald Poteau, E. Retailleau, G. Biasini, et al.. First evidence of colouring food additive fraudulently added in two French “Blue wines”. 26th International Symposium on Electroseparation and Liquid Phase-Separation Techniques, Sep 2019, Toulouse, France. ⟨hal-02339488⟩