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Journal articles47 documents

  • Alexander Platonenko, Fabio Colasuonno, Francesco Silvio Gentile, Fabien Pascale, Roberto Dovesi. Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra. Journal of Chemical Physics, American Institute of Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩. ⟨hal-03424364⟩
  • Maddalena D’amore, Gentoku Takasao, Hiroki Chikuma, Toru Wada, Toshiaki Taniike, et al.. Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT. Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩. ⟨hal-03424373⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe d'Arco, Roberto Dovesi. Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. Journal of Computational Chemistry, Wiley, 2021, 42 (12), pp.806-817. ⟨10.1002/jcc.26500⟩. ⟨hal-03424366⟩
  • Fabien Pascale, Philippe d'Arco, Francesco Gentile, Roberto Dovesi. Strategies for the optimization of the structure of crystalline compounds. Journal of Computational Chemistry, Wiley, In press, ⟨10.1002/jcc.26781⟩. ⟨hal-03424371⟩
  • Fabien Pascale, Philippe D’arco, Valentina Lacivita, Roberto Dovesi. The Superexchange mechanism in crystalline compounds. The case of KMF3(M=Mn, Fe, Co, Ni) perovskites.. Journal of Physics: Condensed Matter, IOP Publishing, In press, ⟨10.1088/1361-648X/ac36fe⟩. ⟨hal-03424377⟩
  • Fabien Pascale, Philippe d'Arco, Roberto Dovesi. Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF 3 perovskite. Physical Chemistry Chemical Physics, Royal Society of Chemistry, In press, ⟨10.1039/D1CP03816H⟩. ⟨hal-03424378⟩
  • Francesco Silvio Gentile, Alessandro Difalco, Fabien Pascale, Simone Salustro, William Mackrodt, et al.. The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩. ⟨hal-03424382⟩
  • Francesco Silvio Gentile, Fabio Colasuonno, Fabien Pascale, Khaled El-Kelany, Mauro Causà, et al.. The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties. Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩. ⟨hal-03424447⟩
  • 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⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Anna Maria Ferrari, Maddalena D’amore, et al.. Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩. ⟨hal-03424456⟩
  • Alexander Platonenko, Francesco Silvio Gentile, Jefferson Maul, Fabien Pascale, Eugene Kotomin, et al.. Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties. Materials Today Communications, Elsevier, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩. ⟨hal-03424455⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • Cédric Carteret, Marco de la Pierre, M. 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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. The 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⟩
  • 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⟩
  • 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, 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⟩
  • 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⟩
  • 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. The European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 43, pp.453-461. ⟨hal-00089577⟩
  • 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⟩
  • 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⟩
  • 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⟩
  • 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, 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⟩
  • 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, 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⟩
  • 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

  • Anna Maria Ferrari, Raphaela Demichelis, Fabien Pascale, Alessandro Meyer, Lorenzo 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⟩

Book sections1 document

  • Roberto Dovesi, Fabien Pascale, Claudio Zicovich-Wilson. The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects.. Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, 2007. ⟨hal-03424491⟩