Archives 2001 - 2006 : CT 8 - Chimie quantique et modélisation moléculaire

Liste des publications des résultats scientifiques obtenus grâce aux moyens informatiques de l'IDRIS entre  2001  et 2006.

Année 2006

  • L. BELKHIRI, Th. ARLIGUIE, P. THUERY, M. FOURMIGUE, A. BOUCEKKINE, M. EPHRITIKHINE Investigation of the Dithiolene Ligand Conformation in Analogous U(IV)/U(V) Complexes: X-ray Diffraction and Density Functional Theory Analysis of the U···(C=C) Interaction Organometallics, 25 (2006) 2782-2795 - Projet IDRIS 060649
  • B. YIN, F. NIEMEYER, J. A. GARET WILLIAMS, J. JIANG, A. BOUCEKKINE, L. TOUPET, H. LE BOZEC, V. GUERCHAIS Synthesis, Structure, and Photophysical Properties of Luminescent Platinum(II) Complexes Containing Cyclometalated 4-Styryl-Functionalized 2-Phenylpyridine Ligands Inorg. Chem, 45 (2006) 8584-8596 - Projet IDRIS 060649
  • F. PAUL, B.G. ELLIS, M. I. BBRUCE, L.TOUPET, T. ROISNEL, K. COSTUAS, J.-F. HALET, C. LAPINTE Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium ?-Arylacetylides of Formula [(??2-dppe)(?5-C5Me5)Ru(C?C-C6H4-X)][PF6]n (n = 0, 1) Organometallics, 2006, 25, 649-665 (2006) - Projet IDRIS 060649
  • S. BENDJABALLAH, S. KAHLAL, K. COSTUAS, E. BEVILLON, J.-Y SAILLARD The Versatility of Pentalene Coordination to Transition Metals: A DFT Investigation Chem. Eur. J., 2006, 12, 2048-2065. (2006) - Projet IDRIS 060649
  • L. VIAU, I. MALKOWSKY, K. COSTUAS, S. BOULIN, L. TOUPET, E. ISHOW,K. NAKATANI, O. MAURY, H. LE BOZEC A new class of photoisomerizable 4,4?-difunctionalized-2,2?-bipyridine ligand and macroligand: absorption, photoisomerization properties and theoretical (TD-DFT) studies Chem. Phys. Chem., 2006, 7, 644-657. (2006) - Projet IDRIS 060649
  • S. RIGAUT, C. OLIVIER, K. COSTUAS, S. CHOUA, O. FADHEL, J. MASSUE, P. H. DIXNEUF, P. TUREK, J.-Y SAILLARD, D. TOUCHARD Ruthenium Bimetallic Complexes with C7 and C9 Odd Numbered Carbon Rich Bridges: Synthesis, Spectroscopic and Theoretical Investigations of their Different Oxidation States J. Am. Chem. Soc., 2006, 128, 5859-5876. (2006) - Projet IDRIS 060649
  • R. CASPAR, C. CORDIER, J. B. WAERN, C.GUYARD-DUHAYON, M. GRUSELLE, P.LE FLOCH, H. AMOURI A new family of mono- and dicarboxylic ruthenium complexes [Ru(DIP)(2)(L-2)](2+) (DIP=4,7-diphenyl-1,10-phenanthroline): Synthesis, solution behavior, and X-ray molecular structure of trans-[Ru(DIP)(2)(MeOH)(2)][OTf](2) INORGANIC CHEMISTRY, 45, 4071-4078 (2006) - Projet IDRIS 061616
  • M. DEMANGE, L. BOUBEKEUR, A. AUFFRANT, N. MEZAILLES, L. RICARD, X. Le GOFF, P. LE FLOCH A new and convenient approach towards bis(iminophosphoranyl)methane ligands and their dicationic, cationic, anionic and dianionic derivatives NEW JOURNAL OF CHEMISTRY, 30, 1745-1754 (2006) - Projet IDRIS 061616
  • F. BIASO, T. CANTAT, N. MEZAILLES, L. RICARD, P. LE FLOCH, M. GEOFFROY Formation and structure of a stable monoradical cation by reduction of a diphosphafulvenium salt ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 45, 7036-7039 (2006) - Projet IDRIS 061616
  • T. CANTAT, L. RICARD, N. MEZAILLES, P. LE FLOCH Synthesis, reactivity, and DFT studies of S-C-S zirconium(IV) complexes ORGANOMETALLICS, 25, 6030-6038 (2006) - Projet IDRIS 061616
  • T. CANTAT, L. RICARD, P. LE FLOCH, N. MEZAILLES Phosphorus-stabilized geminal dianions Organometallics, 25, 4965-4976 (2006) - Projet IDRIS 061616
  • O. PIECHACZYK, C. THOUMAZET, Y. JEAN, P. LE FLOCH DFT study on the palladium-catalyzed allylation of primary amines by allylic alcohol JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128, 44, 14306-14317 (2006) - Projet IDRIS 061616
  • M. DOUX, P. LE FLOCH, Y. JEAN Diamagnetic versus paramagnetic structure of SPS-type pincer-based Co(I), Rh(I), and Ir(I) complexes EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 10, 2035-2039 (2006) - Projet IDRIS 061616
  • M. DOUX, L. RICARD, P. LE FLOCH, Y. JEAN Addition of H-2 on (Sulfur, phosphorus, sulfur)-pincer-based rhodium(I), iridium(I), palladium(II), and platinum(II) complexes: Reactivity and regioselectivity Organometallics, 25, 1101-1111 (2006) - Projet IDRIS 061616
  • J.N. CANONGIA LOPES, A.A.H. PADUA Molecular force field for ionic liquids III: imidazolium, pyridinium and phosphonium cations; bromide and dicyanamide anions J. Phys. Chem. B 110: 19586-19592 (2006) -Projet IDRIS 061446
  • J. DESCHAMPS, M. F. COSTA GOMES, A.A.H. PADUA Interactions of nitrous oxide with fluorinated liquids J. Phys. Chem. B 110: 18566-18572 (2006) - Projet IDRIS 061446
  • J.N. CANONGIA LOPES, M.F. COSTA GOMES, A.A.H. PADUA Nonpolar, polar an associating solutes in ionic liquids J. Phys. Chem. B 110: 16816-16818 (2006) - Projet IDRIS 061446
  • M. DEETLEFS, C. HARDACRE, M. NIEUWENHUYZEN, A.A.H. PADUA, O. SHEPPARD, A.K. SOPER Liquid structure of the ionic liquid 1,3-dimethylimidazolium bis {(trifluoromethyl)sulfonyl}amide J. Phys. Chem. B 110: 11055-12061 (2006) - Projet IDRIS 061446
  • J.N.A. CONONGIA LOPES, A.A.H. PADUA Using spectroscopic data on imidazolium cation conformations to verify a molecular force field for ionic liquids J. Phys. Chem. B 110: 7485-7489 (2006) - Projet IDRIS 061446
  • J.N.A. CONONGIA LOPES, A.A.H. PADUA Nanostructural organisation in ionic liquids J. Phys. Chem. B 110: 3330-3335 (2006) - Projet IDRIS 061446
  • F.-X. COUDERT, P. ARCHIREL ET A.BOUTIN Molecular dynamics simulations of electron-alkali cation pairs in bulk water Journal of Physical Chemistry B (2006) - Projet 060060
  • F.-X. COUDERT ET A.BOUTIN Confinement effect on the hydrated electron behaviour Chemical Physics Letters (2006) - Projet 060060

Année 2005

  • L. BELKHIRI, R. LISSILOUR, A. BOUCEKKINE the actinide-imide bonding revisited: a relativistic DFT study J. Mol. Struct.(theochem) 757 (2005) 155-164. - Projet IDRIS 050649
  • M. ROGER, L. BELKHIRI, P. THUERY, T. ARLIGUIE, M. FOURMIGUE, A. BOUCEKKINE, M. EPHRITIKHINE lanthanide(III)/actinide(III) differentiation in mixed cyclopentadienyl/dithiolene compounds from X-Ray diffraction and Density Functional Theory analysis Organometallics 24 (2005) 4940-4952. - Projet IDRIS 050649
  • N. OUDDAI, K. COSTUAS, M. BENCHARIF, J.-Y. SAILLARD, J.-F. HALET Theoretical Aspects of the Bonding in Acetylide-Bridged Organometallic Dinuclear Complexes C. R. Chimie, 2005, 8, 1336-1350. (2005) - Projet IDRIS 050649
  • F. LECA, C. LESCOP, E. RODRIGUEZ, K. COSTUAS, J.-F. HALET, R. REAU Bridging Phosphanes: Exotic or Versatile Binucleating Ligands? Angew. Chem., Int. Ed. Engl., 2005, 44, 4362-4365. (2005) - Projet IDRIS 050649
  • M. I. BRUCE, K. COSTUAS, T. DAVIN, B. G. ELLIS, J.-F. HALET, C.LAPINTE, P. J. LOW, M. E. SMITH, B. W. SKELTON, L. TOUPET, A. h. WHITE Iron versus Ruthenium ? Dramatic Changes in Electronic Structure Result from Replacement of one Fe by Ru in [{Cp*(dppe)Fe}-CC-CC-{Fe(dppe)Cp*}]n+ (n = 0, 1, 2) Organometallics, 2005, 24, 3864-3881. (2005) - Projet IDRIS 050649
  • F. DE MONTIGNY, G. ARGOUARCH, K. COSTUAS, J.-F HALET, T. ROISNEL, L. TOUPET, C. LAPINTE Electron Transfer and Electron Exchange between [Cp*(dppe)Fe]n+ (n = 0, 1) Building Blocks Mediated by a bis-9,10(Ethynyl)anthracene Bridge Organometallics, 2005, 24, 4558-4572. (2005) - Projet IDRIS 050649
  • F. PAUL, L. TOUPET, J.-Y. THEPOT, K. COSTUAS, J.-F. HALET, C. LAPINTE Electron Rich Piano-Stool Iron ?-acetylides. Electronic Structure of Iron (III) Radical Cations Organometallics, 2005, 24, 5464-5478. (2005) - Projet IDRIS 050649
  • B. LE GUENNIC, K. COSTUAS, J.-f. HALET, C. N. MICHAEL, A.J. PATERSON, M. A. FOX, R. L. ROBERTS, D. ALBESA-JOVE, H. PUSCHMANN, J. A. K. HOWARD, P.J. LOW Electronic interactions in bridged bis(cluster) assemblies ? a comparison of para-CB10H10C, para-C6H4 and C4 bridges C. R. Chimie, 2005, 8, 1883-1896. (2005) - Projet IDRIS 050649
  • Y.ORTIN, N. LUGAN, S. PILLET, M. SOUHASSOU, C. LECOMTE, K. COSTUAS, J.-Y. SAILLARD A Favorable Case Where an Experimental Electron Density Analysis Offers a Lead for Understanding a Specific Fluxional Process Observed in Solution Inorg. Chem. 2005, 44, 9607-9609. (2005) - Projet IDRIS 050649
  • A. BOUTIN, R. SPEZIA, F.-X COUDERT ET M. MOSTAFAVI Molecular dynamics simulations of electron-alkali cation pairs in bulk water Chemical Physics Letters (2005) - Projet IDRIS 050060
  • F. RABILLOUD Geometry and spin-multiplicity of half-sandwich type transition metal-benzene complexes Journal of chemical Physics, vol. 122, page 134303 (2005) - Projet 041647
  • S. GUILLAUMONT, J. TORTAJADA, J-Y. SALPIN, A. M. LAMSABHI Gas-phase reactivity of Lead(II) ions towards uracil and thymine. A combined experimental and theoretical study International Journal of Mass Spectrometry , vol. 243, pages 279-293 (2005) - Projet IDRIS 051329
  • J. DESCHAMPS, A. A. H. PADUA Interactions of gases with ionic liquids: Molecular simulation Ch. 11 in Ionic Liquids IIIA: Fundamentals, Progress, Challenges, and Opportunities - Properties and Structure, R.D. Rogers, K.R. Seddon eds., Oxford University Press ACS Symp. Series 901: 150-158 (2005) - Projet IDRIS 011446
  • J. N. CANONGIA LOPES, J. DESCHAMPS, A. A. H. PADUA Modeling ionic liquids of the 1-alkyl-3-methylimidazolium family using an all-atom force field Ch. 10 in Ionic Liquids IIIA: Fundamentals, Progress, Challenges, and Opportunities - Properties and Structure, R.D. Rogers, K.R. Seddon eds., Oxford University Press, ACS Symp. Series 901: 134-149 (2005) - Projet IDRIS 011446

Année 2004

  • P. SELLES, L. MALEGAT, A. HUETZ, A. K. KAZANSKY, D. P. SECCOMBE, S. A. COLLINS, T. J. REDDISH Convergence of the method of the Hyperspherical R Matrix with Semiclassical Outgoing Waves Phys. Rev. A 69 052707 (2004) - Projet IDRIS 041485
  • C. LEPETIT, V. PEYROU, R. CHAUVIN Ring carbo-mers of aromatic heterocycles Phys. Chem. Chem. Phys., 2004, 6, 303-309. (2004) - Projet IDRIS 031424
  • D. LAURENCIN, E. G. FIDALGO, R. VILLANNEAU, F. VILLAIN, P. HERSON, J. PACIFICO, H. STOECKLI-EVANS, M. BENARD, M.-M. ROHMER, G. SUSS-FINK, A. PROUST Framework Fluxionality of Organometallic Oxides : Synthesis, Crystal Structure, EXAFS and DFT Studies on [Ru(?6-arène)]4Mo4O16 Complexes. Chem. Eur. J., 10, 208-217 (2004) - Projet IDRIS 040306
  • P. KIEHL, M.-M. ROHMER, M. BENARD Electron Delocalization in Nickel Metallic Wires : A DFT Investigation of Ni3(dpa)4Cl2 and [Ni3(dpa)4]3+ (dpa=dipyridylamide) and Extension to Higher Nuclearity Chains. Inorg. Chem. 43, 3151-3158 (2004) - Projet IDRIS 040306
  • Y. FERRO, A. ALLOUCHE, F. MARINELLI, C. BOSSET Theoretical study of oxygen adsroption on boron-doped graphite Surf.Sci. 559,158 (2004) - Projet IDRIS 040509
  • A. BORODIN, O. HOFFT, U. KAHNERT, V. KEMPTER, Y. FERRO,A. ALLOUCHE Electron solvation by polar molecules: The interaction of Na atoms with solid methanol films studied with MIES and density functional theory calculations J.Chem.Phys. 120,8692 (2004) - Projet IDRIS 040509
  • FERRO,Y ALLOUCHE,A. KEMPTER,V. Electron solvation by highly polar molecules: Density functional theory study of atomic sodium interaction with water, ammonia and methanol J.Chem.Phys. 120,8683 (2004) - Projet IDRIS 040509
  • J.-Y. SALPIN, J. TORTAJADA, M. ALCAMI, O. MO, M. YANEZ Optimization of extended basis sets and assessment of different theoretical schemes for Pb containing compounds Chemichal Physics Letters 383 561-565 (2004) - Projet IDRIS 041329
  • J.-Y. SALPIN, J. TORTAJADA Gas-phase acidity of D-glucose. A density functionnal theory study J. Mass Spectrum 39 : 930-941 (2004) - Projet IDRIS 041329
  • D.DANSET, M. E. ALIKHANI AND L. MANCERON Reactivity of atomic cobalt with molecular oxygen: a combined IR matrix isolation and theoretical study of CoO2 formation and structure. Journal of physical chemistry A (2004) - Projet IDRIS 041730
  • D.DANSET, M. E. ALIKHANI AND L. MANCERON Characterization of ground state and low-lying excited states of CoO4: combined matrix isolation and DFT study Journal of physical chemistry A (2004) - Projet IDRIS 041730
  • A. BORODIN, O. HÖFFT, V. KEMPTER, Y.FERRO, A. ALLOUCHE Electron delocalization by polar molecules: Interaction of Na atoms with solid ammonia films studied with MIES and density functional theory J.Chem.Phys 121 3717 (2004) - Projet IDRIS 040509
  • Y.FERRO, C.BROSSET A. ALLOUCHE Quantum study of hydrogen interaction with plasma-facing graphite and boron doped graphite surfaces Physica Scripta T108 76 (2004) - Projet 040509
  • Y.FERRO, F.MARINELLI, A.JELEA, A. ALLOUCHE Adsorption, diffusion, and recombination of hydrogen on pure and boron-doped graphite surfaces J.Chem.Phys. 120 11882 (2004) - Projet IDRIS 040509
  • A. SCEMAMA, P. CHAQUIN AND M. CAFFAREL Electron Pair Localization Function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data J. Chem. Phys. vol. 121, p.1725 (2004) - Projet IDRIS 041738
  • X. ALLONAS, J. LALEVEE, J.P. FOUASSIER A new approach of the photoinitiator reactivity J. Photopol. Sci. Techn., 17, 29, (2004) - Projet IDRIS 041682
  • J.N. CANONGIA LOPES, J. DESCHAMPS, A. A. H. PADUA Modeling ionic liquids using a systematic all-atom force field J. Phys. Chem. B 108: 2038-2047 (2004) - Projet IDRIS 011446
  • J. DESCHAMPS, M. F. COSTA GOMES, A. A. H. PADUA Solubility of oxygen, carbon dioxide and water in semifluorinated alkanes and perfluorooctylbromide by molecular simulation J. Fluorine Chem. 125: 409-413 (2004) - Projet IDRIS 011446
  • J. DESCHAMPS, M. F. COSTA GOMES, A. A. H. PADUA Interaction of carbon dioxide and water with ionic liquids by molecular simulation ChemPhysChem 5: 1049-1052 (2004) - Projet IDRIS 011446
  • J. N. CANONGIA LOPES, A. A. H. PADUA Molecular force field for ionic liquids composed of the triflate or bistriflylimide anions J. Phys. Chem. B 108: 16893-16898 (2004) - Projet IDRIS 011446

Année 2003

  • A.M.A. DIAS, R.P. BONIFÁCIO, I.M. MARRUCHIO, A.A.H. PÁDUA, M.F. COSTA GOMES Solubility of oxygen in n-hexane and in n-perfluorohexane. Experimental determination and predicion by molecular simulation Phys. Chem. Chem. Phys. 5: 543-549 (2003) - Projet IDRIS 011446
  • A. IDRISSI Effect of the anisotropy on the local structure of chloroform liquid: molecular dynamics study J. Mol. Liq, 107, 29 (2003) - Projet IDRIS 940147
  • A. IDRISSI, S. LONGELIN The study of aqueous isopropanol solutions at various concentrations: low frequency Raman spectroscopy and molecular dynamics simulations J. Mol. Struct., 102, 103 (2003) - Projet IDRIS 940147
  • A. IDRISSI Structural properties of liquid mixture HCl/DCl: A computer simulation analysis J. Mol. Liq., 651, 273 (2003) - Projet IDRIS 940147
  • A. IDRISSI, E. CINAR, S. LONGELIN, P. DAMAY The effect of temperature on urea-urea interactions in water: molecular dynamics simulation J. Mol. Liq. (2003) - Projet IDRIS 940147
  • A. IDRISSI, P. BARTOLINI, M. RICCI, R. RIGHINI Temperature dependence of the rorientational dynamics and low frequency response of aqueous urea solutions investigated by femtosecond optical Kerr effect spectroscopy and molecular dynamics simulation Phys. Chem. Chem. Phys. 5, 4666 (2003) - Projet IDRIS 940147
  • Y. FERRO, F. MARINELLI, A. ALLOUCHE, C. BROSSET Density functional study of chemical erosion mechanisms in carbon and boro-doped carbon as plasma facing material in tokamaks J.Nucl.Mater.,321,29 (2003) - Projet IDRIS 030509
  • A. IONESCU, A. ALLOUCHE, J.-P. AYCARD, M. RAJZMANN, R. LE GALL Study of g-alumina-supported hydrotreating catalyst: I. Adsorption of bare MoS2 sheets on g-alumina-surfaces J.Phys.Chem.B,107,8490 (2003) - Projet IDRIS 030509
  • S. RAUNIER, T. CHIAVASSA, F. MARINELLI, A. ALLOUCHE, J.-P. AYCARD Thermal reactivity of HNCO with water ice: an infrared and theoretical study Phys.,288,197 (2003) - Projet IDRIS 030509
  • Y. FERRO, F. MARINELLI, A. ALLOUCHE, C. BROSSET Density functional theory investigation of H adsorption on the basal plane of boron-doped graphite J.Chem.Phys.,118,5650 (2003) - Projet IDRIS 030509
  • Y. FERRO, A. ALLOUCHE Sodium hydroxide formation in water clusters: the role of hydrated electrons and the influence of electric field J.Chem.Phys.,118,10461 (2003) - Projet IDRIS 030509
  • O. MARESCA, A. IONESCU, A. ALLOUCHE, J.-P. AYCARD, M. RAJZMANN, F. HUTSCHKA Quantum theory of the active sites of g alumina surface (II): QM/MM (LSCF) aproach to water, hydrogen disulfide and carbon monoxide adsorption Theochem,620,119 (2003) - Projet IDRIS 030509
  • Y. FERRO, F. MARINELLI, A. ALLOUCHE Density functional theory investigation of the diffusion and recombination of H on a graphite surface Chem.Phys.Lett.,368,609 (2003) - Projet IDRIS 030509
  • R. MÉREAU, M.T. RAYEZ, J.C. RAYEZ, F. CARALP Isomerisation reactions of alkoxyl radicals: Theoretical study and structure-activity relationships Phys. Chem. Chem. Phys;, 5 4828-4833 (2003) - Projet IDRIS 030566
  • F. ROGALEWICZ, Y. HOPPILLIARD, G. OHANESSIAN Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. IV. Solvent effects on the structure of electrosprayed ions Int. J. Mass Spectrom. 227, 439 (2003) - Projet IDRIS 020543
  • M. M. KISH, C. WESDEMIOTIS, G. OHANESSIAN The relative Na+ affinities of a-amino acids: side-chain substituent effects Int. J. Mass Spectrom. 227, 509 (2003) - Projet IDRIS 030543
  • F. ROGALEWICZ, G. LOUAZEL, Y. HOPPILLIARD, G. OHANESSIAN Structures and fragmentations of electrosprayed Zn(II) complexes of carboxylic acids in the gas phase. Isomerisation versus desolvation during the last desolvation step Int. J. Mass Spectrom. 228, 779 (2003) - Projet IDRIS 030543
  • B. ILLIEN, K. EVAIN, M. BERTHELOT, C. LAURENCE An experimental and theoretical study of the preferred hydrogen bonding site of methyl isothiocyanate J. Phys. Org. Chem., 16, 608-614, (2003) - Projet IDRIS 031235
  • J. GRATON, M. BERTHELOT, J.-F. GAL, C. LAURENCE, J. LEBRETON, J.-Y. LE QUESTEL, P.-C. MARIA, R. ROBINS The nicotinic pharmacophore: thermodynamics of the hydrogen-bonding complexation of nicotine, nornicotine and models J. Org. Chem., 68, 8208-8221, (2003) - Projet IDRIS 031235
  • C. OUVRARD, M. LUÇON, J. GRATON, M. BERTHELOT, C. LAURENCE Determination of the hydrogen-bond basicity of weak and multifuctional bases: the case of lindane (g-hexachlorocyclohexane) J. Phys. Org. Chem., Sous presse (2003) - Projet IDRIS 031235
  • B. ILLIEN, K. EVAIN, M. LE GUENNEC A way to compare experimental and SCRF electronic static dipole polarizability of pure liquids J. Mol. Struct. (Theochem) 630, 1-9, (2003) - Projet IDRIS 031235
  • V. N. SEROV, A. KELLER, O. ATABEK, N. BILLY Quantitative theory-versus-experiment comparison for the intense laser dissociation of H2+ Phys. Rev. A 68, 053401 (2003) - Projet IDRIS 990425
  • J. CHAMOT-ROOKE, P. MOURGUES, G. VAN DER REST, H. E. AUDIER Ambident reactivity and characterization of small ionized carbenes Int. J. Mass Spectrom. 226, 249-269 (2003) - Projet IDRIS 021497
  • F. DELBECQ, P. SAUTET Influence of Sn additives on the selectivity of hydrogenation of alpha-beta unsaturated aldehydes with Pt catalysts: .a density functional study of molecular adsorption J. Catal. 220, 115-126 (2003) - Projet IDRIS 030609
  • R. HIRSCHL, F. DELBECQ, P. SAUTET, J. HAFNER Adsorption of unsaturated aldehydes on the (111) surface of a Pt-Fe alloy catalyst from first principles J. Catal. 217, 354-366 (2003) - Projet IDRIS 030609
  • M. F. COSTA GOMES, A. A. H. PADUA Interactions of carbon dioxide with liquid fluorocarbons J. Phys. Chem. B 107: 14020-14024 (2003) - Projet IDRIS 011446
  • F. CITRINI, L. MALEGAT, P. SELLES, A. K. KAZANSKY Direct double photoionization of the valence shell of Be Phys. Rev. A 67 042709 (2003) - Projet IDRIS 021485
  • A. K. KAZANSKY, P. SELLES, L. MALEGAT Hyperspherical time-dependent method with semiclassical outgoing waves for double photoionization of helium Phys. Rev. A 68 052701 (2003) - Projet IDRIS 031485
  • L. MALEGAT, P. SELLES, A. K. KAZANSKY Hyperspherical R-Matrix with Semiclassical Outgoing Waves Many-particle quantum dynamics in atomic and molecular fragmentation, édité par V. P. Shevelko et J. Ullrich (Springer Verlag, Heidelberg) (2003) - Projet IDRIS 021485
  • F. PAUL, K. COSTUAS, L. TOUPET, J.-F. HALET, C. LAPINTE Chemistry of 1,3,5,7-octatetraynediyl carbon rod end-capped by two electron rich (?5-C5Me5)( (?5-dppe)Fe groups Organometallic Chemistry,2003, 683, 368-378 (2003 - Projet IDRIS 020649
  • K. M. -C. WONG, S. C. -F. LAM, C. -C. KO, N. ZHU, V. W. -W. YAM, S. FATHALLAH, K. COSTUAS, S. KAHLAL and J. -F. HALET Electro-Switchable Photoluminescence Activity: Synthesis, Spectroscopy, Electrochemistry, Photophysics and X-ray Crystal and Electronic Structures of [Re(bpy)(CO)3(CC-C6H4-CC)Fe(dppe)(C5Me5)][PF6]n+ (n = 0, 1) Inorg. Chem., 2003, 42, 7086-7097. (2003) - Projet IDRIS 020649
  • H. JIAO, K. COSTUAS, J. A. GLADYSZ, J. -F. HALET, M. GUILLEMOT, L. TOUPET, F. PAUL, C. LAPINTE Bonding and Electronic Structure in consanguineous and Conjugal Iron and Rhenium sp Carbon Chain Complexes [MC4M?]n+: Computational Analyses of the Effect of the Metal J. Am. Chem. Soc., 2003, 125, 9511-9522. (2003) - Projet IDRIS 020649
  • C. LEPETIT, M. B. NIELSEN, F. DIEDERICH, R. CHAUVIN Aromaticity and electron affinity of carbok[3]radialenes, k=0,1,2 Chem. Eur. J., 2003, 9, 5056-5066. (2003) - Projet IDRIS 021424
  • P. BRAUNSTEIN, M. BENARD, X. MORISE, M.-M. ROHMER, R. WELTER A quasi-covalent metal-metal bond in an early-late heterobimetallic Ti-Pt complex stabilized by bridging and chelating phosphinoenolate ligands Chem. Commun., 610-611 (2003) - Projet IDRIS 040306
  • W. SCHUH, P. BRAUNSTEIN, M. BENARD, M.-M. ROHMER, R. WELTER An unusual dynamic Fe-Hg-Pd cluster with a palladium(0) fragment stabilized by d10-d10 heterometallic bonding. Angew. Chem. Int. Ed., 42, 2161-2164 (2003) - Projet IDRIS 040306
  • M.-M. ROHMER, M. BENARD Metastable states associated with a change in the metal-metal bonding network of (MoV)6 polyoxoanions: a DFT study of [(Mo2VO4)3(?6-CO3)(?-CO3)3(?-OH)3]5- Dalton Trans., 3587-3590 (2003) - Projet IDRIS 040306
  • P. BRAUNSTEIN, O. SIRI, J.-P. TAQUETt, R. WELTER, M.-M. ROHMER, M. BENARD A 6pi+?6pi Potentially Antiaromatic Zwitterion Preferred to a Quinoidal Structure: Its Reactivity Towards Organic and Inorganic Reagents. J. Am. Chem. Soc., 125, 12246-12256 (2003) - Projet IDRIS 040306
  • O. SIRI, P. BRAUNSTEIN, M.-M. ROHMER, M. BENARD, R. WELTER Novel Potentially Antiaromatic Acidichromic Quinionediimines with Tunable Delocalization of their 6pi-Electron Subunits. J. Am. Chem. Soc., 125, 13793-13803 (2003) - Projet IDRIS 040306
  • J-Y. SALPIN AND J. TORTAJADA Gas-Phase Reactivity of Lead(II) Ions with D-Glucose. Combined Electrospray Ionization Mass Spectrometry and Theoretical Study J. Phys. Chem. A , 2943-2953 (2003) - Projet IDRIS 041329
  • X. ALLONAS, J. LALEVEE, J.P. FOUASSIER Influence of the S0-T1 structural changes on the triplet-triplet sensitization o f dienes Chem. Phys., 290, 257 (2003) - Projet IDRIS 041682
  • F. RABILLOUD, D.RAYANE, A.R. ALLOUCHE, R. ANTOINE, M. AUBERT-FRECON, M. BROYER, I. COMPAGNON, P. DUGOURD Permanent dipole of metal-benzene molecules : evidence for long-range weakly bound states ? Journal Physical Chemistry A, vol. 107, page 11347 (2003) - Projet IDRIS 031647

Année 2002

  • M.-M. ROHMER, M. BENARD DFT Analysis of the Activation and Breaking of the Mo-N Bond in a (mu-nitrido)dimolybdenum Complex: Is Molybdenum Tris(thiolate) an Elusive Intermediate? Inorg. Chem. 41, 892-900 (2002) - Projet IDRIS 030306
  • A.A.H. PÁDUA Force fields and torsion potentials for the simulation of hydrocarbon-fluorocarbon diblocks and perfluoroalkylbromides J. Phys. Chem. A 106: 10116-10123 (2002) - Projet IDRIS 011446
  • Z. BACSIK, J.N. CANONGIA LOPES, M.F. COSTA GOMES, G. JANCSÓ, G. MINK, A.A.H. PÁDUA Solubility isotope effects in aqueous solutions of methane J. Chem. Phys. 116: 10816-10824 (2002) - Projet IDRIS 011446
  • R.P. BONIFÁCIO, E.J.M. FILIPE, C. McCABE, M.F. COSTA GOMES, A.A.H. PÁDUA Predicting the solubility of xenon in n-hexane and n-perfluorohexane: a simulation and theoretical study Mol. Phys. 100: 2547-2553 (2002) - Projet IDRIS 011446
  • M.-C. BACCHUS-MONTABONEL, N. VAECK, B. LASORNE, M. DESOUTER-LECOMTE Non-adiabatic effects in the photodissociation of bromoacetyl chloride Chemical Physics Letters, 374, 307-313 (2002) - Projet IDRIS 021566
  • F. SOKOLIC, A. IDRISSI, A. PERERA Concentrated Aqueous urea solution : A molecular dynamics study of different models J. Chem. Phys. 116, 1636-1646 (2002) - Projet IDRIS 940147
  • F. SOKOLIC, A. IDRISSI, A. PERERA A molecular dynamics study of the structural properties of aqueous urea solutions J. Mol. Liq. 101, 81-87 (2002) - Projet IDRIS 940147
  • A. IONESCU, A. ALLOUCHE, J.-P. AYCARD, M. RAJZMANN, F. HUTSCHKA Study of gamma-alumina surface reactivity: Adsorption of water and hydrogen sulphide on octahedral aluminium sites J.Phys.Chem.B,106,9359 (2002) - Projet IDRIS 030509
  • Y. FERRO, F. MARINELLI, A. ALLOUCHE Density functional theory investigation of H adsorption and H2 recombination on the basal plane and in the bulk of graphite: connection between slab and cluser model J.Chem.Phys.,116,812 (2002) - Projet IDRIS 030509
  • M.T. RAYEZ, B. PICQUET-VARRAULT, F. CARALP CH3C(O)OCH(O)CH3 alkoxy radical derived from ethyl acetate: Novel rearrangement confirmed by computational chemistry Phys. Chem. Chem. Phys., 4 5789-5794 (2002) - Projet IDRIS 021075
  • B. A. CERDA, J. M. TALLEY, C. WESDEMIOTIS, G. OHANESSIAN Alkali metal ion binding to amino acids vs their methyl esters. Affinity trends and structural changes in the gas phase Chem. Eur. J. 8, 1377 (2002) - Projet IDRIS 020543
  • G. OHANESSIAN Interaction of MALDI matrix molecules with Na+ in the gas phase Int. J. Mass Spectrom. 219, 577 (2002) - Projet IDRIS 020543
  • J. GRATON, M. BERTHELOT, J.-F. GAL, S. GIRARD, C. LAURENCE, J. LEBRETON, J.-Y. LE QUESTEL, P. NAUS, P.-C. MARIA Site of protonation of nicotine and nornicotine in the gas phase : pyridine or pyrrolidine nitrogen? J. Am. Chem. Soc., 124, 10552-10562, (2002) - Projet IDRIS 021235
  • J. GRATON, F. BESSEAU, M. BERTHELOT, E. D. RACZYNSKA, C. LAURENCE L'échelle pKHB de basicité de liaison hydrogène des amines tertiaires aliphatiques Can. J. Chem., 80, 1-11, (2002) - Projet IDRIS 021235
  • N. ZIAO, C. LAURENCE, J.-Y. LE QUESTEL Amino nitrogen and carbonyl oxygen in competitive situations : which is the best hydrogen-bond acceptor site? CrystEngComm, 4(59), 326-335, (2002) - Projet IDRIS 021235
  • D. LAUVERGNAT, A. NAUTS Exact numerical computation of a kinetic energy operator in curvilinear coordinates J. Chem. Phys. vol116 p8560 (2002) - Projet IDRIS 011429
  • A. AUGER, A. BEN HAJ-YEDDER, E. CANCES, C. LEBRIS, C. M. DION, A. KELLER, O. ATABEK Optimal laser control of molecular systems : methodology and results Math. Models Methods Appl. Sci. 12, 1281 (2002) - Projet IDRIS 990425
  • C. M. DION, A. BEN HAJ-YEDDER, E. CANCES, C. LEBRIS, A. KELLER, O. ATABEK Optimal laser control of orientation : the kicked molecule Phys. Rev. A 65, 063408 (2002) - Projet IDRIS 990425
  • D. P. SECCOMBE, S. A. COLLINS, T. J. REDDISH, P. SELLES, L. MALEGAT, A. K. KAZANSKY, A. HUETZ Photodouble ionization differential cross sections for D2 with various electron energy sharing conditions J. Phys. B 35 3767 (2002) - Projet IDRIS 021485
  • F. DELBECQ, P. SAUTET A density functional study of adsorption structures of unsaturated aldehydes on Pt(111): a key factor for hydrogenation selectivity J. Catal. 211, 398-406 (2002) - Projet IDRIS 020609
  • R. HIRSCHL, F. DELBECQ, P. SAUTET, J. HAFNER Pt80Fe20 surface from first principles: electronic structure and adsorption of CO and atomic H Phys. Rev. B, 66, 155438 (2002) - Projet IDRIS 020609
  • M. I. BRUCE, K. COSTUAS, J. -F. HALET, B. C. HALL, P. J. LOW, B. K. NICHOLSON, B. W. SKELTON, A. H. WHITE Preparation of Buta-1,3-diynyl Complexes of Platinum(II) and Their Use in the Construction of Neutra Molecular Squares: Syntheses and Structural Characterisation of cyclo-{Pt(-C?CC?C)(dppe)}4 and Related Chemistry. J. Chem. Soc., Dalton Trans., 2002, 383-398. (2002) - Projet IDRSI 020649
  • J. R. HAMON, P. HAMON, L. TOUPET, K.COSTUAS, J. -Y SAILLARD Classical and non-classical iron hydrides: synthesis, NMR characterisation, theoretical investigation and X-ray crystal structure of the iron(IV) dihydride [Cp*Fe(dppe)(H)2]+BF4- Comptes rendus Acad. Sci. Chimie, 2002, 5, 89 - 98 (2002 - Projet 020649
  • F. PAUL, K. COSTUAS, I. LEDOUX, S.DEVEAU, J. ZYSS, J. -F. HALET Redox-switchable second-order molecular polarizabilities with electron-rich iron ?-aryl acetylides Organometallics, 2002, 21, 5229 - 5235 (2002) - Projet IDRIS 020649
  • K. COSTUAS, M. L. VALENZUELA, A. VEGA, Y. MORENO, O. PENA, E. SPODINE,J. -Y. SAILLARD, C. DIAZ Iron-iron interaction through an ethanedithiolate ligand: a magnetic and theoretical study Inorganica Chimica Acta, 2002, 329, 129 - 134 (2002) - Projet IDRIS 020649
  • M.-M. ROHMER, M. BENARD DFT analysis of the activation and breaking of the Mo-N bond in a (?-nitrido)dimolybdenum complex: Is molybdenum tris(thiolate) an elusive intermediate? Inorg. Chem., 41, 892-900(2002) - Projet IDRIS 040306
  • M.-M. ROHMER, M. BENARD Structural versatility in polyoxometalates and in some linear trimetallic complexes: An electronic interpretation. J. Cluster Science, 13, 333-353 (2002) - Projet IDRIS 040306
  • F. GLOAGUEN, J. D. LAWRENCE, T. B. RAUCHFFUSS, M. BENARD, M.-M. ROHMER Bimetallic carbonyl thiolates as functional models for Fe-Only hydrogenases. Inorg. Chem.,41, 6573-6582 (2002) - Projet IDRIS 040306
  • L. RODRIGUEZ-SANTIAGO, J. TORTAJADA Experimental and theoretical studies on the gas phase reactivity and formamide-Ni+ complexes generated by FAB and electrospray ionization. International Journal of Mass Spectrometry 219 429-443 (2002) - Projet IDRIS 041329
  • L. BOUTREAU, E. LEON, L. RODRIGUEZ-SANTIAGO, P. TOULHOAT, O. MO AND J. TORTAJADA Gas-Phase Reactivity of Cu+ and Ag+ with Glycerol : an Experimental and Theoretical Study J. Phys. Chem. A 106,10563-10577 (2002) - Projet IDRIS 041329

Année 2001

  • M.-M. ROHMER, M. BENARD, A. STRICH, J.-P. MALRIEU Metal-Metal Bond Length Variability in Co3(dipyridylamide)4Cl2: Bond-Stretch Isomerism, Crystal Field Effects, or Spin Stransition Processes? J. Am. Chem. Soc. 123, 9126-9134 (2001) - Projet IDRIS 030306
  • R.P. BONIFÃCIO, A.A.H. PÃDUA, M.F. COSTA GOMES Perfluoroalkanes in water: experimental Henry's law coefficients for hexafluoroethane and computer simulations for tetrafluoromethane and hexafluoroethane J. Phys. Chem. B 105: 8403-8409 (2001) - Projet IDRIS 011446
  • A. IDRISSI, P. BARTOLINI, M. RICCI, R. RIGHINI Time resolved optical Kerr effect analysis of urea/water system J. Chem. Phys. 114, 6774-6780 (2001) - Projet IDRIS 940147
  • A. IDRISSI, F. LONGELIN, F. SOKOLIC Solution study of aqueous acetone at various concentrations: Low Frequency Raman and Molecular Dynamics Simulation J. Phys. Chem. B, 105, 6004-6009 (2001) - Projet IDRIS 940147
  • C. MANCA, C. MARTIN, A. ALLOUCHE, P. ROUBIN Experimental and theoretical re-investigation of CO adsorption on amorphous ice J.Phys.Chem.B,105,12861 (2001) - Projet IDRIS 030509
  • F. BORGET, T. CHIAVASSA, A. ALLOUCHE, F. MARINELLI, J.-P. AYCARD Cyanoacetylene adsorption on amorphous and crystalline water ice films: investigation through matrix isolation and quantum study J.Am.Chem.Soc.,133,10668 (2001) - Projet IDRIS 030509
  • C. MANCA, A. ALLOUCHE Quantum study of the adsorption of small molecules on ice: the infrared frequency of the surface hydroxyl group and the vibrational Stark effect J.Chem.Phys.,114,4226 (2001) - Projet IDRIS 030509
  • F. MARINELLI, A. ALLOUCHE Ab initio study of acetone and formaldehyde monolayer adsorbed on ice Chem.Phys.,272,137 (2001) - Projet IDRIS 030509
  • F. BORGET, T. CHIAVASSA, A. ALLOUCHE, J.-P. AYCARD Experimental and quantum study of adsorption of ozone on amorphous water ice films J.Phys.Chem.B,105,449 (2001) - Projet IDRIS 030509
  • F. ROGALEWICZ, Y. HOPPILLIARD, G. OHANESSIAN Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. II. Formation and decompositions of glycine-zinc(II) complexes Int. J. Mass Spectrom. 204, 267 (2001) - Projet IDRIS 010543
  • F. ROGALEWICZ, Y. HOPPILLIARD, G. OHANESSIAN Structures and fragmentations of zinc(II) complexes of amino acids in the gas phase. III. Rearrangement vs fragmentation of the glycine-zinc complex Int. J. Mass Spectrom. 206, 45 (2001) - Projet IDRIS 010543
  • S. HOYAU, J.-P. PÃLISSIER, F. ROGALEWICZ, Y. HOPPILLIARD, G. OHANESSIAN Complexation of glycine by atomic metal cations in the gas phase Eur. J. Mass Spectrom., 7, 303 (2001) - Projet IDRIS 010543
  • J. GRATON, M. BERTHELOT, C. LAURENCE Hydrogen-bond basicity pKHB scale of secondary amines J. Chem. Soc., Perkin Trans. 2, 2130-2135, (2001) - Projet IDRIS 011235
  • N. ZIAO, J. GRATON, C. LAURENCE, J.-Y. LE QUESTEL Amino and cyano nitrogens in competitive situations : which is the best hydrogen bond acceptor? A crystallographic database investigation Acta Cryst., B57, 850-858, (2001) - Projet IDRIS 011235
  • M. LE GUENNEC, K. EVAIN, B. ILLIEN Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters J. Mol. Struct. (THEOCHEM) 167-176, (2001) - Projet IDRIS 011235
  • C. PEREZ DEL VALLE, R. LEFEBVRE, O.ATABEK Localisation of energy exchanges in field assisted double barrier resonant tunneling. Part II. The two-level case J. Phys. B 34, 1115 - Projet IDRIS 990425
  • K. COSTUAS, A. HAYNES, M. TILSET, I. FJELDAHL, J. -R. HAMON, P. HAMON, J. -Y. SAILLARD Thermodynamic, Spectroscopic, Structural and Theoretical Studies of the Consequences of 1-Electron Oxidation on the Fe-X Bonds in 17- and 18-Electron Cp*Fe(dppe)X Complexes (X = H, CH3, F, Cl, Br, I) J. Am. Chem. Soc., 2001, 123, 9984. (2002) - Projet IDRIS 020649
  • J. -M. GARROT, C. LEPETIT, M. CHE et P. CHAQUIN Modeling of the tridentate amorphous silica ligand J. Phys. Chem. A, 2001, 105, 9445-9453. (2001) - Projet IDRIS 011424
  • L. MAURETTE, C. GODARD, S.FRAU, C. LEPETIT, M. SOLEILHAVOUP, R.CHAUVIN On ring carbomers of cyclobutane, cyclopentane and cyclodecane, and cyclizing bis(alkynyl-propargyl) coupling. Chem. Eur. J. , 2001, 7, 1165-1170. (2001) - Projet IDRIS 011424
  • M.-M. ROHMERr, M. BENARD, E. CADOT, F. SECHERESSE Bond-stretch isomerism in polyoxometalates? in Polyoxometalate Chemistry: From Topology via Self-Assembly to Applications, M. T. Pope, A. Müller, Eds., Kluwer Academic, pp. 117-133 (2001) - Projet IDRIS 040306
  • N. BENBELLAT, M.-M. ROHMER, M. BENARD Electronic origin of the structural versatility in linear trichromium complexes of dipyridylamide. Chem. Commun. 2368-2369 (2001) - Projet IDRIS 040306
  • P. BRAUNSTEIN, F. NAUD, A. DEDIEU, M.-M. ROHMER, A. DECIAN, S.J. RETTIG Palladium complexes with a new hemilabile bis(oxazoline)phenylphosphonite ligand. Characterization of an unprecedented chloro palladium(II)-(eta-(1)-allyl) complex. Organometallics, 20, 2966-2981 (2001) - Projet IDRIS 040306
  • M.-M. ROHMER, M. BENARD Bond-stretch isomerism in strained inorganic molecules and in transition metal complexes: A revival? Chem. Soc. Rev., 30, 340-354 (2001) - Projet IDRIS 040306
  • J. D. LAWRENCE, H. LI, T. B. RAUCHFUSS, M. BENARD, M.-M. ROHMER ADiiron azadithiolates as models for the iron only hydrogenase active site: Synthesis, structure, and stereoelectronics. ngew. Chem. Int. Ed., 40, 1768-1771 (2001) - Projet IDRIS 040306
  • L. RODRIGUEZ-SANTIAGO, M. SODUPE, J. TORTAJADA Gas-Phase Reactivity of Ni+ with Glycine J. Phys. Chem. A, 105,5340-5347 (2001) - Projet IDRIS 041329