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Journal articles38 documents

  • Michel Rérat, Philippe D’arco, Valentina Lacivita, Fabien Pascale, Roberto Dovesi. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rendiconti Lincei. Scienze Fisiche e Naturali, Springer Verlag, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩. ⟨hal-02907958⟩
  • Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas Harrison, et al.. The CRYSTAL code, 1976–2020 and beyond, a long story. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩. ⟨hal-02635009⟩
  • Roberto Dovesi, B. Kirtman, L. Maschio, J. Maul, Fabien Pascale, et al.. Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods. Journal of Physical Chemistry C, American Chemical Society, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩. ⟨hal-01951310⟩
  • Roberto Dovesi, Francesco Silvio Gentile, Anna Maria Ferrari, Fabien Pascale, Simone Salustro, et al.. On the Models for the Investigation of Charged Defects in Solids: The Case of the VN – Defect in Diamond. Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩. ⟨hal-02185400⟩
  • 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⟩
  • 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⟩
  • 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, Anthony 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-01891697⟩
  • R. Dovesi, M. de la Pierre, Anthony 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⟩
  • L. Valenzano, Fabien Pascale, M. Ferrero, R. Dovesi. Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca 3 Cr 2 Si 3 O 12 Uvarovite garnet. International Journal of Quantum Chemistry, Wiley, 2010, 110 (2), pp.416 - 421. ⟨10.1002/qua.22285⟩. ⟨hal-01891674⟩
  • A. Meyer, Fabien Pascale, C. Zicovich-Wilson, R. Dovesi. Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program. International Journal of Quantum Chemistry, Wiley, 2010, 110 (2), pp.338 - 351. ⟨10.1002/qua.22302⟩. ⟨hal-01891684⟩
  • 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⟩
  • Yves Noel, Raffaella Demichelis, Fabien Pascale, P. Ugliengo, R. Orlando, et al.. Ab initio quantum mechanical study of gamma-AlOOH boehmite: structure and vibrational spectrum. Physics and Chemistry of Minerals, Springer Verlag, 2009, 36, pp.47-59. ⟨hal-00687901⟩
  • R. Dovesi, L. Valenzano, Fabien Pascale, C. Zicovich-Wilson, R. Orlando. Ab initio quantum-mechanical simulation of the Raman spectrum of grossular. Journal of Raman Spectroscopy, Wiley, 2009, 40 (4), pp.416 - 418. ⟨10.1002/jrs.2144⟩. ⟨hal-01891675⟩
  • C. Zicovich-Wilson, F. Torres, Fabien Pascale, L. Valenzano, R. Orlando, et al.. Ab initio simulation of the IR spectra of pyrope, grossular, and andradite. Journal of Computational Chemistry, Wiley, 2008, 29 (13), pp.2268 - 2278. ⟨10.1002/jcc.20993⟩. ⟨hal-01891676⟩
  • 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⟩
  • R. Orlando, F. Torres, Fabien Pascale, P. Ugliengo, C. Zicovich-Wilson, et al.. Vibrational Spectrum of Katoite Ca 3 Al 2 [(OH) 4 ] 3 : A Periodic ab Initio Study. Journal of Physical Chemistry B, American Chemical Society, 2006, 110 (2), pp.692 - 701. ⟨10.1021/jp053602j⟩. ⟨hal-01891705⟩
  • R. Orlando, J. Torres, Fabien Pascale, P. Ugliengo, C. Zicovich-Wilson, et al.. Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study. The Journal of physical chemistry, American Chemical Society (ACS), 2006, 110, pp.692-701. ⟨hal-00089597⟩
  • S. Tosoni *, Fabien Pascale, P. Ugliengo, R. Orlando, R. Saunders, et al.. Quantum mechanical calculation of the OH vibrational frequency in crystalline solids. Molecular Physics, Taylor & Francis, 2005, 103 (18), pp.2549 - 2558. ⟨10.1080/00268970500180808⟩. ⟨hal-01891688⟩
  • 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, 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⟩
  • P. Labèguerie, Fabien Pascale, M. MÉrawa, C. Zicovich-Wilson, N. Makhouki, et al.. Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43 (4), pp.453 - 461. ⟨10.1140/epjb/e2005-00078-6⟩. ⟨hal-01891686⟩
  • P. LabÉguerie, Fabien Pascale, M. MÉrawa, C. Zicovich-Wilson, N. Makhouki, et al.. Phonon vibrations frequencies and elastic properties of solid SrFCl. An ab initio study. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43, pp.453-461. ⟨hal-00089577⟩
  • Fabien Pascale, M. Catti, A. Damin, R. Orlando, V.R. Saunders, et al.. Vibration frequencies of Ca3Fe2Si3O12 andradite. An ab initio study with the CRYSTAL code. The Journal of physical chemistry, American Chemical Society (ACS), 2005, 109, pp.18522-18527. ⟨hal-00089580⟩
  • Fabien Pascale, C. Zicovich-Wilson, R. Orlando, B. Civalleri, R. Dovesi. Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code. The Journal of physical chemistry, American Chemical Society (ACS), 2005, 109, pp.6146-6152. ⟨hal-00089576⟩
  • S. Tosoni, Fabien Pascale, P. Ugliengo, R. Orlando, V.R. Saunders, et al.. Quantum mechanical calculation of the OH vibrational frequency in crystalline solids. Molecular Physics, Taylor & Francis, 2005, 103(18), pp.2549-2558. ⟨hal-00089579⟩
  • M. Prencipe, Fabien Pascale, C. Zicovich-Wilson, R. Saunders, R. Orlando, et al.. The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals, Springer Verlag, 2004, 31 (8), pp.559 - 564. ⟨10.1007/s00269-004-0418-7⟩. ⟨hal-01891701⟩
  • 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⟩
  • Fabien Pascale, P. Ugliengo, B. Civalleri, R. Orlando, P. D’arco, et al.. The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study. Journal of Chemical Physics, American Institute of Physics, 2004, 121 (2), pp.1005 - 1013. ⟨10.1063/1.1760075⟩. ⟨hal-01891699⟩
  • 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⟩
  • Fabien Pascale, C. Zicovich-Wilson, F. López Gejo, B. Civalleri, R. Orlando, et al.. The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. Journal of Computational Chemistry, Wiley, 2004, 25 (6), pp.888 - 897. ⟨10.1002/jcc.20019⟩. ⟨hal-01891696⟩
  • C. Zicovich-Wilson, Fabien Pascale, C. Roetti, R. Saunders, R. Orlando, et al.. Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set. Journal of Computational Chemistry, Wiley, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩. ⟨hal-01891679⟩
  • Fabien Pascale, P. Ugliengo, B. Civalleri, R. Orlando, P. D’arco, et al.. Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study. Journal of Chemical Physics, American Institute of Physics, 2002, 117 (11), pp.5337 - 5346. ⟨10.1063/1.1499477⟩. ⟨hal-01891680⟩
  • M. Marrero, Fabien Pascale, M. Alvarez, G. de Saint Maur, E. Rosseau, et al.. Dot ELISA for direct detection of BK virus in urine samples.. Acta Virologica, Elsevier, 1990, 34 ((6)), pp.563-7. ⟨hal-00814741⟩

Conference papers1 document

  • Anthony Ferrari, R. Demichelis, Fabien Pascale, A. Meyer, L. Maschio, et al.. Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩. ⟨hal-01891694⟩