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Fabien PASCALE
Fabien PASCALE
Verified email at univ-lorraine.fr
Title
Cited by
Cited by
Year
Crystal09
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich Wilson, ...
Dipartimento di Chimica, 2009
24042009
CRYSTAL14 user’s manual
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
University of Torino, Torino, 382, 2014
10912014
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
F Pascale, CM Zicovich‐Wilson, F López Gejo, B Civalleri, R Orlando, ...
Journal of computational chemistry 25 (6), 888-897, 2004
9352004
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
5182004
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
Oldenbourg Wissenschaftsverlag 220 (7), 893-912, 2006
2522006
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, 559-564, 2004
2142004
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
1652005
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
1652004
The CRYSTAL code, 1976–2020 and beyond, a long story
R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ...
The Journal of chemical physics 152 (20), 2020
1482020
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), 2013
1172013
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
1002008
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
972005
D, Arco, P.; Llunell, M
R Dovesi, VR Saunders, C Roetti, R Orlando, CM Zicovich-Wilson, ...
CRYSTAL09 User’s manual, 2009
802009
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
742004
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, 47-59, 2009
662009
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
AØ Madsen, B Civalleri, M Ferrabone, F Pascale, A Erba
Acta Crystallographica Section A: Foundations of Crystallography 69 (3), 309-321, 2013
622013
Structure, Vibrational Analysis, and Insights into Host− Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations
CM Zicovich-Wilson, ML San-Román, MA Camblor, F Pascale, ...
Journal of the American Chemical Society 129 (37), 11512-11523, 2007
612007
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
562006
Vibration Frequencies of Ca3Fe2Si3O12 Andradite:  An ab Initio Study with the CRYSTAL Code
F Pascale, M Catti, A Damin, R Orlando, VR Saunders, R Dovesi
The Journal of Physical Chemistry B 109 (39), 18522-18527, 2005
472005
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study
F Pascale, P Ugliengo, B Civalleri, R Orlando, P D’Arco, R Dovesi
The Journal of chemical physics 117 (11), 5337-5346, 2002
472002
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