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  • Simone Salustro, Fabien Pascale, William Mackrodt, Corentin Ravoux, Alessandro Erba, et al.. Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (24), pp.16615-16624. 〈10.1039/C8CP02484G〉. 〈hal-01943642〉
  • Michel Rérat, Fabien Pascale, Yves Noel, Philippe Carbonnière, Roberto Dovesi. Scalars, vectors and tensors evolving from slabs to bulk. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (11), 〈10.1007/s00214-018-2360-7〉. 〈hal-01913060〉
  • Fabien Pascale, Simone Salustro, Anna Maria Ferrari, Michel Rérat, Philippe D’arco, et al.. The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (12), 〈10.1007/s00214-018-2380-3〉. 〈hal-01918268〉
  • Cédric Carteret, Marco De La Pierre, Manuel Dossot, Fabien Pascale, Alessandro Erba, et al.. The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (1), 〈10.1063/1.4772960〉. 〈hal-01891700〉
  • Anders Østergaard Madsen, Bartolomeo Civalleri, Matteo Ferrabone, Fabien Pascale, Alessandro Erba. Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations. Acta Crystallographica Section a Foundations of Crystallography, Wiley-Blackwell, 2013, 69 (3), pp.309 - 321. 〈10.1107/S0108767313005011〉. 〈hal-01891678〉
  • R. Dovesi, M. De La Pierre, A. Ferrari, Fabien Pascale, L. Maschio, et al.. The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study. American Mineralogist, Mineralogical Society of America, 2011, 96 (11-12), pp.1787 - 1798. 〈10.2138/am.2011.3804〉. 〈hal-01927322〉
  • Yves Noel, Raffaella Demichelis, Fabien Pascale, Piero Ugliengo, Roberto Orlando, et al.. Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum. Physics and Chemistry of Minerals, Springer Verlag, 2009, 36 (1), pp.47 - 59. 〈10.1007/s00269-008-0257-z〉. 〈hal-01891672〉
  • S Tosoni, B. Civalleri, Fabien Pascale, P. Ugliengo. Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface. Journal of Physics: Conference Series, IOP Publishing, 2008, 117, 〈10.1088/1742-6596/117/1/012026〉. 〈hal-01891682〉
  • Claudio Marcelo Zicovich-Wilson, María Luisa San-Román, Miguel Angel Camblor, Fabien Pascale, José Sergio Durand-Niconoff. Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations. Journal of the American Chemical Society, American Chemical Society, 2007, 129 (37), pp.11512 - 11523. 〈10.1021/ja0730361〉. 〈hal-01891695〉
  • Loredana Valenzano, Fernando Torres, Klaus Doll, Fabien Pascale, Claudio Zicovich-Wilson, et al.. Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO 3 Calcite. Zeitschrift für Physikalische Chemie, Oldenbourg Verlag, 2006, 220 (7_2006), pp.893 - 912. 〈10.1524/zpch.2006.220.7.893〉. 〈hal-01891677〉
  • Fabien Pascale, Claudio Zicovich-Wilson, Roberto Orlando, Carla Roetti, Piero Ugliengo, et al.. Vibration Frequencies of Mg 3 Al 2 Si 3 O 12 Pyrope. An ab Initio Study with the CRYSTAL Code. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (13), pp.6146 - 6152. 〈10.1021/jp050316z〉. 〈hal-01891703〉
  • M. Catti, A. Damin, R. Orlando, R. Saunders, R. Dovesi, et al.. Vibration Frequencies of Ca 3 Fe 2 Si 3 O 12 Andradite: An ab Initio Study with the CRYSTAL Code. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (39), pp.18522 - 18527. 〈10.1021/jp052991e〉. 〈hal-01891702〉
  • Fabien Pascale, Sergio Tosoni, Claudio Zicovich-Wilson, Piero Ugliengo, Roberto Orlando, et al.. Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity. Chemical Physics Letters, Elsevier, 2004, 396 (4-6), pp.308 - 315. 〈10.1016/j.cplett.2004.08.047〉. 〈hal-01891704〉
  • Piero Ugliengo, Fabien Pascale, Mohammadou MÉrawa, Pierre Labèguerie, Sergio Tosoni, et al.. Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH) 2 and β-Be(OH) 2. Journal of Physical Chemistry B, American Chemical Society, 2004, 108 (36), pp.13632 - 13637. 〈10.1021/jp047514v〉. 〈hal-01891683〉