CP 9 : Physique, Chimie et propriétés des matériaux

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

Année 2010
Année 2009
Année 2008
Année 2007

Année 2010 

• J.C. CRIVELLO, M. GUPTA, R. CERNY, M. LAROCHE, D.CHANDRA 
  Density functional study of Li₄NH and Li_1.5NH_1.5 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. 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 ZrBe₂H_x: 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