Archives 2001-2003 - CP 8 : Chimie quantique et Modélisation moléculaire

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

© CNRS - IDRIS, 23/04/2012