CT 9 : physique, chimie et propriétés des matériaux

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

Pour accéder aux archives des références de publications des années 2001 à 2006.

Année 2011

  • M. MAZARSLong ranged interactions in computer simulations and for quasi-2D systems Projet IDRIS 092104

Année 2010

  • J.C. CRIVELLO, M. GUPTA, R. CERNY, M. LAROCHE, D.CHANDRA  Density functional study of Li4NH and Li1.5NH1.5 as intermediary compounds during hydrogenation of Li3N Physical Review B 81, 104113 (2010) - Projet IDRIS 090189
  • P. MONCEAU, J. C. S. LEVY Spin waves in deterministic fractals Phys. Lett. A 374, 1872-1879 (2010) - Projet IDRIS 092127

Année 2009

  • M. MAZARSEwald methods for inverse power-law interactions in tridimensional and quasi-two-dimensional systems projet IDRIS 092104
  • M. GUPTA, R. P. GUPTA, D. J. SINGH (MnH9)2- salts with high hydrogen contents and unusual bonding: Density functional calculations Physical Review B 80, 235103 (2009) - Projet IDRIS 090189
  • S. NEYERTZ et D. BROWN Oxygen sorption in glassy polymers studied at the molecular level Macromolecules, 42(21), 8521-8533, 2009 - Projet IDRIS 091042
  • S. PANDIYAN, D. BROWN, N.F.A. VAN DER VEGT et S. NEYERTZ Atomistic models of three fluorinated polyimides in the amorphous state Journal of Polymer Science Part B: Polymer Physics, 47 (12), 1166-1180, 2009 - Projet IDRIS 091042
  • F. AFFOUARD, M. DESCAMPS, L.-C. VALDES, J. HABASAKI, P. BORDAT, K.L. NGAI Breakdown of the Stokes-Einstein relation in Lennard-Jones glassforming mixtures with different interaction potential Journal of Chemical Physics, 131,104510. (2009) - projet IDRIS 090629
  • L.-C. VALDES, F. AFFOUARD, M. DESCAMPS, J. HABASAKI Mixing effects in glass-forming Lennard-Jones mixtures Journal of Chemical Physics, 130,154505. (2009) - projet IDRIS 090629

Année 2008

  • M. GUPTA, R.P. GUPTA, D.J.SINGH Iron-induced hydride formation in ZrPd2: First-principles calculations Physcal Review B 78, 153194 (2008) - Projet IDRIS 080189
  • D. BROWN, V. MARCADON, P. MELE et N.D. ALBEROLA Effect of filler particle size on the properties of model nanocomposites Macromolecules, 41(4), 1499-1511, 2008 - Projet IDRIS 081042
  • S. NEYERTZ et D. BROWN Molecular dynamics simulations of oxygen transport through a fully atomistic polyimide membrane Macromolecules, 41(7), 2711-2721, 2008 - Projet IDRIS 081042
  • A.R. BRAS, J.P. NORONHA, A.M.M ANTUNES, M.M. CARDOSO, A. SCHONHALS, F. AFFOUARD, M. DIONISIS, N.T. CORREIA Molecular motions in amorphous ibuprofen as studied by broadband dielectric spectroscopy Journal of Physical Chemistry B, 112, pp. 11087-11099. (2008) - Projet IDRIS 080629
  • A. LERBRET, F. AFFOUARD, P. BORDAT, A. HEDOUX, Y. GUINET, M. DESCAMPS Molecular dynamics simulations of lysozyme in water/sugar solutions Chemical Physics, 345, pp. 267-274. (2008) - Projet IDRIS 080629
  • D. FERRE, P. CARREZ, P. CORDIER Modeling dislocation cores in SrTiO3 using the Peierls-Nabarro model Physical Review B 77, 014106 (2008) - Projet IDRIS 081685
  • D. FERRE, P. CARREZ, P. CORDIER Peierls dislocation modelling in perovskite (CaTiO3): comparison with tausonite (SrTiO3) and MgSiO3 perovskite Physics and Chemistry of Minerals (2008) - Projet IDRIS 081685
  • C.GERVAIS, D.LAURENCIN, A. WONG, F. POURPOINT, J. LABRAM, B. WOODWART, A. P. HOWES, K. J. PIKE, R. DUPREE, F. MAURI, C. BONHOMME, M. E. SMITH New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental 43Ca NMR approach. Chemical Physics Letters (2008), 464(1-3), 42-48 - Projet IDRIS 081461

Année 2007

  • D. J. SINGH, M. GUPTA, R. GUPTA Cohesion of BaReH9 and BaMnH9: Density functional calculations Physical Review B 75, 035103 (2007) - Projet IDRIS 070189
  • D. J. SINGH, M. GUPTA Anomalous structural behavior and electronic structure in ZrBe2Hx: Density functional calculations Physical Review B 76, 075120 (2007) - Projet IDRIS 070189
  • P. BORDAT, F. AFFOUARD, M. DESCAMPS Effect of anharmonicity on the diffusion in glassforming binary Lennard-Jones systems Journal of Non-Crystalline Solids, 353, pp. 3924-3927. (2007) - Projet IDRIS 070629
  • A. LERBRET, P. BORDAT, F. AFFOUARD, A. HEDOUX, Y. GUINET, M. DESCAMPS How do trehalose, maltose, and sucrose influence some structural and dynamical properties of lysozyme? Insight from molecular dynamics simulations Journal of Physical Chemistry B, 111, pp. 9410-9420. (2007) - Projet IDRIS 070629
  • P. CARREZ, D. FERRE, P. CORDIER Implications for plastic flow in the deep mantle from modelling dislocations in MgSiO3 minerals Nature 446, 68-70 (2007) - Projet IDRIS 071685
  • J. DURINCK, P. CARREZ, P. CORDIER Application of the Peierls-Nabarro model to dislocations in forsterite European Journal of Mineralogy 19, 631-639 (2007) - Projet IDRIS 071685
  • D. FERRE, P. CARREZ, P. CORDIER First principles determination of dislocations properties of MgSiO3 perovskite at 30 GPa based on the Peierls-Nabarro model Physics of the Earth and Planetary Interiors 163, 283-291 (2007) - Projet IDRIS 071685
  • P. CARREZ, D. FERRE, P. CORDIER Peierls-Nabarro model for dislocations in MgSiO3 post-perovskite calculated at 120 GPa from first principles Philosophical Magazine 87(22), 3229-3247 (2007) - Projet IDRIS 071685
  • C. GERVAIS, C. COELHO, J. MAQUET, G. LAURENT, F. POURPOINT, C. BONHOMME, P. FLORIAN, B. ALONSO, G. GUERRERO, P. H. MUTIN, F. MAURI First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): Assignments, orientation of tensors by local field experiments and effect of molecular motion. Journal of Magnetic Resonance (2007), 187(1), 131-140 - Projet IDRIS 071461
  • F. POURPOINT, A. KOLASSIBA, C. GERVAIS, T. AZAIS, L. BONHOMME-COURY, C. BONHOMME, F. MAURI First Principles Calculations of NMR Parameters in Biocompatible Materials Science: The Case Study of Calcium Phosphates, alpha - and beta -Ca(PO3)2. Combination with MAS-J Experiments. iChemistry of Materials (2007), 19(26), 6367-6369 - Projet IDRIS 071461
  • F. POURPOINT, C. GERVAIS, L. BONHOMME-COURY, T. AZAIS, C. COELHO, F. MAURI, B. ALONSO, F. BABONNEAU, C. BONHOMME Calcium phosphates and hydroxyapatite: solid-state NMR experiments and first-principles calculations. Applied Magnetic Resonance (2007), 32(4), 435-457 - Projet IDRIS 071461
  • P. MONCEAU First order phase transitions of the Potts model in fractal dimension. Physica A 379, 559 (2007) - Projet IDRIS 071818
  • M. D'ASTUTO, M. CALANDA, S.REICH, A. SHUKLA, M. LAZZERI, F. MAURI, J.KARPINSKI, N.D. ZHIGADLO, A.BOSSAK AND M. KRISH Weak anharmonic effects in MgB2: A comparative inelastic x-ray scattering and Raman study. Physical Review B vol. 75, 174508 (2007) - Projet IDRIS 071202
  • M. CALANDRA, ALEKSEY N. KOLMOGOROV AND S. CURTAROLO Quest for high Tc in layered structures: the case of LiB. Physical Review B vol. 75, 144506 (2007) - Projet IDRIS 071202
  • M. CALANDRA, M. LAZZERI AND F. MAURI Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra. Physica C: Superconductivity vol. 456, 38 (2007) - Projet IDRIS 071202
  • Ch. BROUDER, G. PANATI, M. CALANDRA, Ch. MOUROUGANE, N. MARZARI Exponential localization of Wannier functions in insulators. Physical Review Letters vol. 98, 046402 (2007) - Projet IDRIS 071202
  • N. BONINI, M. LAZZERI, N. MARZARI AND F. MAURI Phonon anharmonicities in graphite and graphene. Physical Review Letters vol. 99, 176802 (2007) - Projet IDRIS 071202
  • M. LAZZERI, A.M. SAITTA AND F. MAURI Breakdown of the adiabatic approximation in a doped graphene monolayer and in metallic carbon nanotubes. Physica Status Solidi (b) vol. 244, 4118 (2007) - Projet IDRIS 071202
  • S. PISCANEC, M. LAZZERI, F.MAURI AND A.C. FERRARI Optical phonons of graphene and nanotubes. European Physical Journal Special Topics vol. 148, 159 (2007)- Projet IDRIS 071202
  • S. PISANA, M. LAZZERI, C. CASIRAGHI, K.S. NOVOSELOV, A. K. GEIM, A.C. FERRARI AND F. MAURI Breakdown of the adiabatic Born-Oppenheimer approximation in graphene. Nature Materials vol. 6, 198 (2007)- Projet IDRIS 071202
  • S. PISCANEC, M. LAZZERI, J. ROBERTSON, A.C. FERRARI AND F. MAURI Optical phonons in carbon nanotubes: Kohn Anomalies, Peierls distortions, and dynamic effects. Physical Review B vol. 75, 035427 (2007) - Projet IDRIS 071202
  • U. GERSTMANN, E. RAULS, S. GREULICH-WEBER, E.N. KALABUKHOVA, D.V. SAVCHENKO, A. POPPL AND F. MAURY Nitrogen donor aggregation in 4H-SiC: g-tensor calculations Materials Science Forum vol. 556-557, 391 (2007) - Projet IDRIS 071202
  • U. GERSTMANN, S. GREULICH-WEBER, E. RAULS, J.-M. SPAETH, E.N. KALABUKHOVA, E.N. MOKHOV AND F. MAURI New Insight in Scandium-mediated Growth Techniques: Sc-related Defects in 4H-SiC and 6H-SiC. Materials Science Forum vol. 556-557, 469 (2007) - Projet IDRIS 071202
  • E. GAUDRY, D. CABARET, Ch BROUDER, I. LETARD, A. ROGALEV, F. WILHLEM, N. JAOUEN, PH. SAINCTAVIT Relaxations around the substitutionnal chromium site in emerald: X-ray absorption experiments and density functional calculations. Physical Review B vol. 76, 094110 (2007) - Projet IDRIS 071202
  • S. NEYERTZ Tutorial: molecular dynamics simulations of microstructure and transport phenomena in glassy polymers Soft Materials, 4(1), 15-83, (2007) - Projet IDRIS 071042
  • S. NEYERTZ Molecular dynamics simulations of helium permeation in polyimides with a bulky dianhydride and a fluorinated diamine Macromolecular Theory and Simulations, 16, 513-524, (2007) - Projet IDRIS 071042