Fabien PASCALE
Fabien PASCALE
Verified email at univ-lorraine.fr
Title
Cited by
Cited by
Year
CRYSTAL09 user’s manual
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino 6, 2009
20422009
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
F Pascale, CM Zicovich‐Wilson, F Lˇpez Gejo, B Civalleri, R Orlando, ...
Journal of computational chemistry 25 (6), 888-897, 2004
7072004
CRYSTAL17
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Gruppo di Chimica Teorica, Dipartimento di Chimica, 2017
6682017
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
CM Zicovich‐Wilson, F Pascale, C Roetti, VR Saunders, R Orlando, ...
Journal of computational chemistry 25 (15), 1873-1881, 2004
3712004
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
M Prencipe, F Pascale, CM Zicovich-Wilson, VR Saunders, R Orlando, ...
Physics and Chemistry of Minerals 31 (8), 559-564, 2004
1892004
Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite
L Valenzano, FJ Torres, K Doll, F Pascale, CM Zicovich-Wilson, R Dovesi
Zeitschrift fŘr Physikalische Chemie 220 (7), 893-912, 2006
1772006
Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL Code
F Pascale, CM Zicovich-Wilson, R Orlando, C Roetti, P Ugliengo, ...
The Journal of Physical Chemistry B 109 (13), 6146-6152, 2005
1412005
Vibrational spectrum of brucite, Mg (OH) 2: a periodic ab initio quantum mechanical calculation including OH anharmonicity
F Pascale, S Tosoni, C Zicovich-Wilson, P Ugliengo, R Orlando, R Dovesi
Chemical Physics Letters 396 (4-6), 308-315, 2004
1402004
Crystal06
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
1282006
CRYSTAL06 User’s Manual; University of Torino: Torino, 2006
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
There is no corresponding record for this reference.[Google Scholar], 0
128
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite
CM Zicovich‐Wilson, FJ Torres, F Pascale, L Valenzano, R Orlando, ...
Journal of computational chemistry 29 (13), 2268-2278, 2008
892008
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids
S Tosoni*, F Pascale, P Ugliengo, R Orlando, VR Saunders, R Dovesi
Molecular Physics 103 (18), 2549-2558, 2005
882005
The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
C Carteret, M De La Pierre, M Dossot, F Pascale, A Erba, R Dovesi
The Journal of chemical physics 138 (1), 014201, 2013
872013
D, Arco, P.; Llunell, M
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
CRYSTAL09 User’s Manual, 2009
822009
Infrared Spectra of Hydrogen-Bonded Ionic Crystals:  Ab Initio Study of Mg(OH)2 and β-Be(OH)2
P Ugliengo, F Pascale, M Merawa, P Labeguerie, S Tosoni, R Dovesi
The Journal of Physical Chemistry B 108 (36), 13632-13637, 2004
712004
CRYSTAL 2014 user’s manual
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino, 2013
602013
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
Aě Madsen, B Civalleri, M Ferrabone, F Pascale, A Erba
Acta Crystallographica Section A: Foundations of Crystallography 69 (3), 309-321, 2013
532013
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3:  A Periodic ab Initio Study
R Orlando, FJ Torres, F Pascale, P Ugliengo, C Zicovich-Wilson, R Dovesi
The Journal of Physical Chemistry B 110 (2), 692-701, 2006
532006
Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum
Y Noel, R Demichelis, F Pascale, P Ugliengo, R Orlando, R Dovesi
Physics and Chemistry of Minerals 36 (1), 47-59, 2009
512009
University of Torino
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
Torino (Italy), 2009
492009
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