Yves Noel

Documents

Publications

	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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue hal-01591284v1
	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⟩ Article dans une revue hal-01398339v1
	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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue 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⟩ Article dans une revue hal-00650732v1
	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-00687898v1
	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 Article dans une revue hal-00687894v1
	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⟩ Article dans une revue hal-00639974v1
	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⟩ Article dans une revue 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⟩ Article dans une revue hal-00442109v1
	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⟩ Article dans une revue hal-01891672v1
	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 Article dans une revue hal-00687900v1
	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⟩ Article dans une revue hal-00692397v1
	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⟩ Article dans une revue hal-00694002v1
	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 Article dans une revue hal-00692458v1
	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⟩ Article dans une revue hal-00692446v1

	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 Communication dans un congrès hal-03005330v1

Yves Noel

Publications

Partitioning of chromium between garnet and clinopyroxene: first-principle modelling versus metamorphic assemblages

Scalars, vectors and tensors evolving from slabs to bulk

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

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

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

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

Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties

Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids

On the use of symmetry in configurational analysis for the simulation of disordered solids

The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes

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

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

DFT modeling of anatase nanotubes

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Ab initio modeling of TiO(2) nanotubes

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional.

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials

The vibrational spectrum of lizardite-1T Mg3Si2O5(OH)4 at the F point : A contribution from an ab initio periodic B3LYP calculation

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

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

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

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code

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

The vibrational spectrum of alpha-A1OOH Diaspore : An Ab Initio Study with the CRYSTAL Code

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

Towards a modular and flexible Learning Analytics framework