CP 8 : Chimie quantique et Modélisation moléculaire

Liste des publications des résultats scientifiques obtenus grâce aux moyens informatiques de l'IDRIS depuis janvier 2004 :

Année 2009
Année 2007
Année 2006
Année 2005
Année 2004

Pour consulter la liste des publications pour la période 2001-2003 clicquez 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

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

• 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

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