Nombre de documents

26

Yves NOEL


Article dans une revue26 documents

  • Simone Salustro, Giuseppe Sansone, Claudio Zicovich-Wilson, Yves Noel, Lorenzo Maschio, et al.. The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum. Phys.Chem.Chem.Phys., 2017, 19, pp.14478--14485. 〈10.1039/c7cp00093f〉. 〈hal-01591284〉
  • Simone Salustro, Alessandro Erba, Claudio Zicovich-Wilson, Yves Noël, Lorenzo Maschio, et al.. Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations. PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2016, 18, pp.21288-21295. 〈10.1039/C6CP02403C〉. 〈hal-01404012〉
  • S Salustro, R. Dovesi, Yves Noel, C Zicovich-Wilson, P Olivero. 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. The Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.184701 - 184701. 〈10.1063/1.4966635〉. 〈hal-01398339〉
  • Yves Noël, Marco De La Pierre, Claudio Zicovich-Wilson, Roberto Orlando, Roberto Dovesi. Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (26), pp.13390-13401. 〈10.1039/c4cp01442a〉. 〈hal-01404067〉
  • Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio Zicovich-Wilson, Bartolomeo Civalleri, et al.. CRYSTAL 14: A program for the ab initio investigation of crystalline solids. International Journal of Quantum Chemistry, Wiley, 2014, 114 (19), pp.1287-1317 〈10.1002/qua.24658〉. 〈hal-01404047〉
  • Valentina Lacivita, A. Erba, Yves Noel, R. Orlando, Philippe D'Arco, et al.. Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties. The Journal of Chemical Physics, American Institute of Physics, 2013, 138, pp.1-9. 〈10.1063/1.4808156〉. 〈hal-00863756〉
  • Marco De La Pierre, Yves Noel, Sami Mustapha, Alessio Meyer, Philippe D'Arco, et al.. The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation. American Mineralogist, Mineralogical Society of America, 2013, 98, pp.966-976. 〈10.2138/am.2013.4156〉. 〈hal-01459202〉
  • Sami Mustapha, Philippe D'Arco, Marco De La Pierre, Yves Noel, Matteo Ferrabone, et al.. On the use of symmetry in configurational analysis for the simulation of disordered solids. Journal of Physics: Condensed Matter, IOP Publishing, 2013, 25, pp.105401. 〈10.1088/0953-8984/25/10/105401〉. 〈hal-00788359〉
  • Philippe D'Arco, Sami Mustapha, Matteo Ferrabone, Yves Noel, Marco De La Pierre, et al.. Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids. Journal of Physics: Condensed Matter, IOP Publishing, 2013, 25 (35), pp.1-13. 〈10.1088/0953-8984/25/35/355401〉. 〈hal-01459480〉
  • C Zicovich-Wilson, Yves Noel, A.M. Ferrari, R. Orlando, M. De La Pierre, et al.. On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes. AIP Conference Proceedings, American Institute of Physics, 2012, 1456, pp.248-255. 〈10.1063/1.4730666〉. 〈hal-01472146〉
  • Raffaella Demichelis, H. Suto, Yves Noel, H. Sogawa, T. Naoi, et al.. The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations. Monthly Notices of the Royal Astronomical Society, Oxford University Press (OUP): Policy P - Oxford Open Option A, 2012, 420, pp.147-154. 〈10.1111/j.1365-2966.2011.20018.x〉. 〈hal-00687881〉
  • Yves Noël, M. Delapierre, L. Maschio, Michel Rérat, C.M. Zicivichi-Wilson, et al.. 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. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2098-2108. 〈10.1002/qua.23195〉. 〈hal-00687882〉
  • Raffaella Demichelis, Yves Noel, Philippe D'Arco, Michel Rérat, Claudio Zicovich-Wilson, et al.. Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (18), pp.8876-8885. 〈10.1021/jp110704x〉. 〈hal-00650759〉
  • Raffaella Demichelis, Yves Noel, Piero Ugliengo, Claudio Zicovich-Wilson, Roberto Dovesi. Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (27), pp.13107-13134. 〈10.1021/jp200523x〉. 〈hal-00650732〉
  • Anna Maria Ferrari, Dénes Szieberth, Yves Noel. DFT modeling of anatase nanotubes. Journal of Materials Chemistry, Royal Society of Chemistry, 2011, 21 (12), pp.4568-4580. 〈10.1039/c0jm03257c〉. 〈hal-00650769〉
  • Yves Noel, Philippe D'Arco, Raffaella Demichelis, Roberto Dovesi, Claudio Zicovich-Wilson. On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials. Journal of Computational Chemistry, Wiley, 2010, 31 (4), pp.855-862. 〈10.1002/jcc.21370〉. 〈hal-00639974〉
  • D. Szieberth, A. Ferrari, Yves Noel, M. Ferrabone. Ab initio modeling of TiO(2) nanotubes. Nanos cale, 2010, 2, pp.81-89. 〈hal-00687898〉
  • Raffaella Demichelis, Yves Noel, Philippe D'Arco, L. Maschio, R. Orlando, et al.. Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional.. Journal of Materials Chemistry, Royal Society of Chemistry, 2010, 20, pp.10417-10425. 〈hal-00687894〉
  • G. Ottonello, B. Civalleri, J. Ganguly, M. Vetuschi Zuccolini, Yves Noel. Thermophysical properties of the a-b-g polymorphs of Mg2SiO4 : a computional study. Phys Chem Minerals, 2009, 36 (2), pp.87-10. 〈10.1007/s00269-008-0260-4〉. 〈hal-00442109〉
  • M. Prencipe, Yves Noel, M. Bruno, R. Dovesi. The vibrational spectrum of lizardite-1T Mg3Si2O5(OH)4 at the F point : A contribution from an ab initio periodic B3LYP calculation. American Mineralogist, Mineralogical Society of America, 2009, 94, pp.986-994. 〈10.2138/am.2009.3127〉. 〈hal-00438684〉
  • Yves Noel, Raffaella Demichelis, F. Pascale, P. Ugliengo, R. Orlando, et al.. Ab initio quantum mechanical study of gamma-AlOOH boehmite: structure and vibrational spectrum. Physics and Chemistry of Minerals, Springer Verlag, 2009, 36, pp.47-59. 〈hal-00687901〉
  • Philippe D'Arco, Yves Noel, Raffaella Demichelis, R. Dovesi. Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (20), 7p. 〈hal-00687900〉
  • Raffaella Demichelis, Bartolomeo Civalleri, Yves Noel, Alessio Mayer, Roberto Dovesi. Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code. Chemical Physics Letters, Elsevier, 2008, 465 (4-6), pp.220-225. 〈10.1016/j.cplett.2008.09.070〉. 〈hal-00692397〉
  • Raffaella Demichelis, Yves Noel, B. Civalleri, C. Roetti, M. Ferrero, et al.. The vibrational spectrum of alpha-A1OOH Diaspore : An Ab Initio Study with the CRYSTAL Code. Journal of Physical Chemistry B, American Chemical Society, 2007, 111, pp.9337-9346. 〈hal-00692458〉
  • L. Valenzano, Yves Noel, R. Orlando, C. Zicovich-Wilson, M. Ferrero, et al.. Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dololomite. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2007, 117, pp.991-1000. 〈10.10007/s00214-006-0213-2〉. 〈hal-00692446〉
  • L. Valenzano, Yves Noel, R. Orlando, C. Zicovich-Wilson, M. Ferrero, et al.. Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2007, 117 (5-6), pp.991-1000. 〈10.1007/s00214-006-0213-2〉. 〈hal-00694002〉