CT 8 : chimie quantique et modélisation moléculaire

Liste des publications des résultats scientifiques obtenus grâce aux moyens informatiques de l'IDRIS depuis janvier 2007.

Pour consulter la liste des publications pour la période 2001-2007 cliquez ici.

Année 2009

  • A. WOJTASZEK, I. SOBCZAK, M. ZIOLEK, F. TIELENS, Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture J. Phys. Chem. C, 113, 13855 (2009) - projet IDRIS 092022
  • F. TIELENS, V. HUMBLOT, C-M PRADIER, M. CALATAYUD, F. ILLAS, Exploring the Reactivity of Mixed w-Functionalized Undecanethiol SAMs; A DFT Study Langmuir, 25, 9980 (2009) - projet IDRIS 092022
  • M.M. ISLAM, D. COSTA, M. CALATAYUD, F. TIELENS,  Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation J. Phys. Chem. C, 113, 10740 (2009) - projet IDRIS 092022
  • F. TIELENS, M. CALATAYUD, R. FRANCO, J.M. RECIO, J. PEREZ-RAMIREZ, C. MINOT, A DFT study of the bulk properties of Co2AlO4 spinel structure; Investigation of the inversion parameter Solid State Ionics,  180, 1011 (2009) - projet IDRIS 092022
  • F. TIELENS, Exploring the Reactivity of Vanadium, Niobium and Tantalum Doped Zeolitic Materials Using DFT Reactivity Descriptors, J. Comp. Chem., 30, 1947 (2009) - projet IDRIS 092022
  • D. COSTA, F. TIELENS, L. STIEVANO and J-F. LAMBERT,  Glycine Interaction with Geminal and Vicinal Silanols Theory and Applications of Computational Chemistry - 2008  Book Series: AIP Conference Proceedings, 1102, 251 - projet IDRIS 092022
  • F. TIELENS, Exploring the Reactivity of Intraframework Vanadium, Niobium and Tantalum Sites in Zeolitic Materials Using the Molecular Electrostatic Potential J. Mol. Struct. (THEOCHEM) 903, 23 (2009) - projet IDRIS 092022
  • F. TIELENS, M. CALATAYUD, S. DZWIGAJ, M. CHE, Vanadium Substitution in Zeolite Type Materials: A Theoretical Study Microporous & Mesoporous Materials 119, 137 (2009) - projet IDRIS 092022

Année 2007

  • J-Y. SALPIN, S. GUILLAUMONT, J.TORTAJADA, L. MACALEESE, J. LEMAIRE, P. MAITRE, Infrared spectra of protonated uracil, thymine and cytosine ChemPhysChem. 8, 2235-2244 (2007) - Projet IDRIS 071329
  • A. SADOC, S. MESSAOUDI, E. FURET, R. GAUTIER, E. LE FUR, L. LE POLLES, J.-Y. PIVAN, Structure and Stability of VO2+ in Aqueous Solution: A Car-Parrinello and Static ab Initio Study Inorg. Chem. 2007; 46(12); 4835-4843 (2007) - Projet IDRIS 070649
    • F. PAUL, G. DA COSTA, A. BONDON, N. GAUTHIER, SINBANDHIT, L. TOUPET, K. COSTUAS, J.-F. HALET, C. LAPINTE, Spin Delocalization in Electron-Rich Iron(III) Piano-Stool Sigma-acetylides. An experimental (NMR),and Theoretical (DFT) Investigation. Organometallics, 2007, 26, 874-896.(2007) - Projet IDRIS 070649
  • F. DE MONTIGNY, R. MACIAS, B. NOLL, T. P. FEHLNER, K. COSTUAS, J.-Y. SAILLARD, J.-F. HALET, Metallaborane Reactivity. A Stoichiometric Mechanism for the Insertion of Two Alkynes into an Iridaborane Framework via a Disposable Molybdenum Chaperone, J. Am. Chem. Soc., 2007, 129, 3392-3401. (2007) - Projet IDRIS 070649
  • M. I. BRUCE, K. COSTUAS, B. G. ELLIS, J.-F HALET, P. LAW, B. MOUBARAKI, K. MURRAY, N. OUDDAI, G. J. PERKINS, B. W. SKELTON, A. H. WHITE, Redox-active complexes containing Group 8 metal centres linked by C2 bridges Organometallics, 2007, 26, 3735-3745. (2007) - Projet IDRIS 070649
  • M. I. BRUCE, K. COSTUAS, T. DAVIN, J.-F. HALET, K. A. KRAMARCZUK, P. LAW, B. K. NICHOLSON, G. J. PERKINS, R. L. ROBERTS, B. W. SKELTON, M. E. SMITH, A. H. WHITE, Synthesis, structures and redox properties of some complexes containing the Os(dppe)Cp* fragment, including {Os(dppe)Cp*}2(?-C?C-C?C) Dalton. Trans., 2007 accepté pour publication. - Projet IDRIS 070649