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Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages
Sarah Figowy
,
Benoît Dubacq
,
Yves Noel
,
Philippe d'Arco
Article dans une revue
hal-02933444
v1
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Scalars, vectors and tensors evolving from slabs to bulk
Michel Rérat
,
Fabien Pascale
,
Yves Noel
,
Philippe Carbonnière
,
Roberto Dovesi
Article dans une revue
hal-01913060
v1
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The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum
Simone Salustro
,
Giuseppe Sansone
,
Claudio Zicovich-Wilson
,
Yves Noel
,
Lorenzo Maschio
et al.
Article dans une revue
hal-01591284
v1
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The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination
S Salustro
,
R. Dovesi
,
Yves Noel
,
C M Zicovich-Wilson
,
P Olivero
Article dans une revue
hal-01398339
v1
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Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Simone Salustro
,
Alessandro Erba
,
Claudio Zicovich-Wilson
,
Yves Noël
,
Lorenzo Maschio
et al.
Article dans une revue
hal-01404012
v1
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Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
Yves Noël
,
Marco de La Pierre
,
Claudio Zicovich-Wilson
,
Roberto Orlando
,
Roberto Dovesi
Article dans une revue
hal-01404067
v1
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CRYSTAL 14: A program for the ab initio investigation of crystalline solids
Roberto Dovesi
,
Roberto Orlando
,
Alessandro Erba
,
Claudio Zicovich-Wilson
,
Bartolomeo Civalleri
et al.
Article dans une revue
hal-01404047
v1
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Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties
Valentina Lacivita
,
A. Erba
,
Yves Noel
,
R. Orlando
,
Philippe d'Arco
et al.
Article dans une revue
hal-00863756
v1
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Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids
Philippe d'Arco
,
Sami Mustapha
,
Matteo Ferrabone
,
Yves Noel
,
Marco de La Pierre
et al.
Article dans une revue
hal-01459480
v1
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On the use of symmetry in configurational analysis for the simulation of disordered solids
Sami Mustapha
,
Philippe d'Arco
,
Marco de La Pierre
,
Yves Noel
,
Matteo Ferrabone
et al.
Article dans une revue
hal-00788359
v1
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The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation
Marco de La Pierre
,
Yves Noel
,
Sami Mustapha
,
Alessio Meyer
,
Philippe d'Arco
et al.
Article dans une revue
hal-01459202
v1
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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
Yves Noël
,
M. Delapierre
,
L. Maschio
,
Michel Rérat
,
C.M. Zicivichi-Wilson
et al.
Article dans une revue
hal-00687882
v1
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On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes
C M Zicovich-Wilson
,
Yves Noel
,
A.M. Ferrari
,
R. Orlando
,
M. de La Pierre
et al.
Article dans une revue
hal-01472146
v1
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The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations
Raffaella Demichelis
,
H. Suto
,
Yves Noel
,
H. Sogawa
,
T. Naoi
et al.
Article dans une revue
hal-00687881
v1
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Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions
Raffaella Demichelis
,
Yves Noel
,
Piero Ugliengo
,
Claudio Zicovich-Wilson
,
Roberto Dovesi
Article dans une revue
hal-00650732
v1
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DFT modeling of anatase nanotubes
Anna Maria Ferrari
,
Dénes Szieberth
,
Yves Noel
Article dans une revue
hal-00650769
v1
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Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
Raffaella Demichelis
,
Yves Noel
,
Philippe d'Arco
,
Michel Rérat
,
Claudio Zicovich-Wilson
et al.
Article dans une revue
hal-00650759
v1
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Ab initio modeling of TiO(2) nanotubes
D. Szieberth
,
Anthony Ferrari
,
Yves Noel
,
M. Ferrabone
Nanos cale, 2010, 2, pp.81-89
Article dans une revue
hal-00687898
v1
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On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
Yves Noel
,
Philippe d'Arco
,
Raffaella Demichelis
,
Roberto Dovesi
,
Claudio Zicovich-Wilson
Article dans une revue
istex
hal-00639974
v1
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Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional.
Raffaella Demichelis
,
Yves Noel
,
Philippe d'Arco
,
L. Maschio
,
R. Orlando
et al.
Journal of Materials Chemistry, 2010, 20, pp.10417-10425
Article dans une revue
hal-00687894
v1
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Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
Philippe d'Arco
,
Yves Noel
,
Raffaella Demichelis
,
R. Dovesi
The Journal of Chemical Physics, 2009, 131 (20), 7p
Article dans une revue
hal-00687900
v1
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Thermophysical properties of the a-b-g polymorphs of Mg2SiO4 : a computional study
G. Ottonello
,
B. Civalleri
,
J. Ganguly
,
M. Vetuschi Zuccolini
,
Yves Noel
Article dans une revue
istex
hal-00442109
v1
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Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum
Yves Noel
,
Raffaella Demichelis
,
Fabien Pascale
,
Piero Ugliengo
,
Roberto Orlando
et al.
Article dans une revue
istex
hal-01891672
v1
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The vibrational spectrum of lizardite-1T Mg3Si2O5(OH)4 at the F point : A contribution from an ab initio periodic B3LYP calculation
M. Prencipe
,
Yves Noel
,
M. Bruno
,
R. Dovesi
Article dans une revue
hal-00438684
v1
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Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
Raffaella Demichelis
,
Bartolomeo Civalleri
,
Yves Noel
,
Alessio Mayer
,
Roberto Dovesi
Article dans une revue
hal-00692397
v1
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Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
L. Valenzano
,
Yves Noel
,
R. Orlando
,
C. Zicovich-Wilson
,
M. Ferrero
et al.
Article dans une revue
istex
hal-00694002
v1
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Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dololomite
L. Valenzano
,
Yves Noel
,
R. Orlando
,
C. Zicovich-Wilson
,
M. Ferrero
et al.
Article dans une revue
hal-00692446
v1
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The vibrational spectrum of alpha-A1OOH Diaspore : An Ab Initio Study with the CRYSTAL Code
Raffaella Demichelis
,
Yves Noel
,
B. Civalleri
,
C. Roetti
,
M. Ferrero
et al.
Journal of Physical Chemistry B, 2007, 111, pp.9337-9346
Article dans une revue
hal-00692458
v1
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