Nombre de documents

24

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 revue23 documents

  • 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. 〈hal-01948403〉
  • 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, 2017, 46 (2), pp.378--395. 〈hal-01961183〉
  • 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〉
  • 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〉
  • Lucy Cusinato, Luis M. Martinez-Prieto, 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〉
  • 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〉
  • Iker Del Rosal, Iann 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〉
  • 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. 〈hal-01968913〉
  • Céline Taglang, Luis Miguel Martinez-Prieto, Iker Del rosal, Laurent Maron, Romuald Poteau, et al.. Enantiospecific C-H activation using ruthenium nanocatalysts. Angewandte Chemie, International Edition, 2015, 54 (36), pp.10474-10477. 〈10.1002/anie.201504554〉. 〈hal-01920824〉
  • Guntram Fischer, Romuald Poteau, Sebastien Lachaize, Iann 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〉
  • 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. 〈hal-01969416〉
  • E. Bonnefille, F. 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, pp.9806-9816. 〈10.1039/c4nr00791c〉. 〈hal-01068990〉
  • Torsten Gutmann, E. 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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, Fernand Spiegelmann. Distance-dependent Hückel-type model for the study of sodium clusters. Physical Review B : Condensed matter and materials physics, American Physical Society, 1992, 45 (4), pp.1878 - 1888. 〈10.1103/PhysRevB.45.1878〉. 〈hal-01755301〉

Communication dans un congrès1 document

  • 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. 2016 IEEE Nanotechnology Materials and Devices Conference, 2016, 2016 IEEE Nanotechnology Materials and Devices Conference. 〈https://ieeexplore.ieee.org/document/7777079〉. 〈hal-01968973〉