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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 revue13 documents

  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉
  • 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〉