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Yves Noel

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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
European Journal of Mineralogy, 2020, 32 (4), pp.387 - 403. ⟨10.5194/ejm-32-387-2020⟩
Journal articles hal-02933444v1

Scalars, vectors and tensors evolving from slabs to bulk

Michel Rérat , Fabien Pascale , Yves Noel , Philippe Carbonnière , Roberto Dovesi
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩
Journal articles hal-01913060v1

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

Simone Salustro , Giuseppe Sansone , Claudio Zicovich-Wilson , Yves Noel , Lorenzo Maschio
Physical Chemistry Chemical Physics, 2017, 19, pp.14478--14485. ⟨10.1039/c7cp00093f⟩
Journal articles hal-01591284v1
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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
Journal of Chemical Physics, 2016, 145, pp.184701 - 184701. ⟨10.1063/1.4966635⟩
Journal articles hal-01398339v1
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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
Physical Chemistry Chemical Physics, 2016, 18, pp.21288-21295. ⟨10.1039/C6CP02403C⟩
Journal articles hal-01404012v1

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
Physical Chemistry Chemical Physics, 2014, 16 (26), pp.13390-13401. ⟨10.1039/c4cp01442a⟩
Journal articles hal-01404067v1

CRYSTAL 14: A program for the ab initio investigation of crystalline solids

Roberto Dovesi , Roberto Orlando , Alessandro Erba , Claudio Zicovich-Wilson , Bartolomeo Civalleri
International Journal of Quantum Chemistry, 2014, 114 (19), pp.1287-1317 ⟨10.1002/qua.24658⟩
Journal articles hal-01404047v1

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
Journal of Chemical Physics, 2013, 138, pp.1-9. ⟨10.1063/1.4808156⟩
Journal articles hal-00863756v1

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
Journal of Physics: Condensed Matter, 2013, 25 (35), pp.1-13. ⟨10.1088/0953-8984/25/35/355401⟩
Journal articles hal-01459480v1

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
Journal of Physics: Condensed Matter, 2013, 25, pp.105401. ⟨10.1088/0953-8984/25/10/105401⟩
Journal articles hal-00788359v1

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
The American Mineralogist, 2013, 98, pp.966-976. ⟨10.2138/am.2013.4156⟩
Journal articles hal-01459202v1

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
AIP Conference Proceedings, 2012, 1456, pp.248-255. ⟨10.1063/1.4730666⟩
Journal articles hal-01472146v1

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
International Journal of Quantum Chemistry, 2012, 112 (9), pp.2098-2108. ⟨10.1002/qua.23195⟩
Journal articles hal-00687882v1

The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations

Raffaella Demichelis , H. Suto , Yves Noel , H. Sogawa , T. Naoi
Monthly Notices of the Royal Astronomical Society, 2012, 420, pp.147-154. ⟨10.1111/j.1365-2966.2011.20018.x⟩
Journal articles hal-00687881v1

DFT modeling of anatase nanotubes

Anna Maria Ferrari , Dénes Szieberth , Yves Noel
Journal of Materials Chemistry, 2011, 21 (12), pp.4568-4580. ⟨10.1039/c0jm03257c⟩
Journal articles hal-00650769v1

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
Journal of Physical Chemistry C, 2011, 115 (18), pp.8876-8885. ⟨10.1021/jp110704x⟩
Journal articles hal-00650759v1

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
Journal of Physical Chemistry C, 2011, 115 (27), pp.13107-13134. ⟨10.1021/jp200523x⟩
Journal articles hal-00650732v1

Ab initio modeling of TiO(2) nanotubes

D. Szieberth , Anthony Ferrari , Yves Noel , M. Ferrabone
Nanos cale, 2010, 2, pp.81-89
Journal articles hal-00687898v1

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
Journal of Computational Chemistry, 2010, 31 (4), pp.855-862. ⟨10.1002/jcc.21370⟩
Journal articles hal-00639974v1

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
Journal of Materials Chemistry, 2010, 20, pp.10417-10425
Journal articles hal-00687894v1

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
The American Mineralogist, 2009, 94, pp.986-994. ⟨10.2138/am.2009.3127⟩
Journal articles hal-00438684v1

Thermophysical properties of the a-b-g polymorphs of Mg2SiO4 : a computional study

G. Ottonello , B. Civalleri , J. Ganguly , M. Vetuschi Zuccolini , Yves Noel
Phys Chem Minerals, 2009, 36 (2), pp.87-10. ⟨10.1007/s00269-008-0260-4⟩
Journal articles hal-00442109v1

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

Philippe d'Arco , Yves Noel , Raffaella Demichelis , R. Dovesi
Journal of Chemical Physics, 2009, 131 (20), 7p
Journal articles hal-00687900v1

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Yves Noel , Raffaella Demichelis , Fabien Pascale , Piero Ugliengo , Roberto Orlando
Physics and Chemistry of Minerals, 2009, 36 (1), pp.47 - 59. ⟨10.1007/s00269-008-0257-z⟩
Journal articles hal-01891672v1

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
Chemical Physics Letters, 2008, 465 (4-6), pp.220-225. ⟨10.1016/j.cplett.2008.09.070⟩
Journal articles hal-00692397v1

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
Journal of Physical Chemistry B, 2007, 111, pp.9337-9346
Journal articles hal-00692458v1

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

L. Valenzano , Yves Noel , R. Orlando , C. Zicovich-Wilson , M. Ferrero
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2007, 117 (5-6), pp.991-1000. ⟨10.1007/s00214-006-0213-2⟩
Journal articles hal-00694002v1

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dololomite

L. Valenzano , Yves Noel , R. Orlando , C. Zicovich-Wilson , M. Ferrero
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2007, 117, pp.991-1000. ⟨10.10007/s00214-006-0213-2⟩
Journal articles hal-00692446v1
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Towards a modular and flexible Learning Analytics framework

Yves Noel , François Bouchet , Roland Mergoil , Vanda Luengo
Learning Analytics and Knowledge 2020, SOLAR, Mar 2020, Frankfurt, Germany. pp.178-179
Conference papers hal-03005330v1