Search Results - Orlando, R.

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  1. 1
    Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds

    Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds by De La Pierre, Marco, Orlando, R., Dovesi, R.

    Published 2014
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  2. 2
    Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

    Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional by Demichelis, Raffaella, Noel, Y., D'Arco, P., Maschio, L., Orlando, R.

    Published 2010
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  3. 3
    Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum

    Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum by Noel, Y., Demichelis, Raffaella, Pascale, F., Ugliengo, P., Orlando, R., Dovesi, R.

    Published 2009
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  4. 4
    Structure and Vibrational Spectra

    Structure and Vibrational Spectra by Dovesi, R., Ferrari, A., De La Pierre, Marco, Orlando, R., Noël, Y.

    Published 2013
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  5. 5
    On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations

    On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations by Orlando, R., De La Pierre, M, Zicovich-Wilson, C., Erba, A., Dovesi, R.

    Published 2014
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  6. 6
    Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

    Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study by Noël, Y., De La Pierre, M, Zicovich-Wilson, C., Orlando, R., Dovesi, R.

    Published 2014
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  7. 7
    Serpentine polymorphism: A quantitative insight from first-principles calculations

    Serpentine polymorphism: A quantitative insight from first-principles calculations by Demichelis, Raffaella, De La Pierre, Marco, Mookherjee, M., Zicovich-Wilson, C., Orlando, R.

    Published 2016
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  8. 8
    Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

    Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds by De La Pierre, Marco, Orlando, R., Ferrabone, M., Zicovich-Wilson, C., Dovesi, R.

    Published 2014
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  9. 9
    The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study

    The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study by De La Pierre, Marco, Carteret, C., Maschio, L., Andre, E., Orlando, R., Dovesi, R.

    Published 2014
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  10. 10
    The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities

    The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities by Maschio, L., Demichelis, Raffaella, Orlando, R., De La Pierre, M., Mahmoud, A., Dovesi, R.

    Published 2014
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  11. 11
    Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases

    Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases by De La Pierre, Marco, Karamanis, P., Baima, J., Orlando, R., Pouchan, C., Dovesi, R.

    Published 2013
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  12. 12
    Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

    Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0 and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterit... by De La Pierre, Marco, Orlando, R., Maschio, L., Doll, K., Ugliengo, P., Dovesi, R.

    Published 2011
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  13. 13
    On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes

    On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes by Zicovich-Wilson, C., Noel, Y., Ferrari, A., Orlando, R., De La Pierre, Marco, Dovesi, R.

    Published 2012
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  14. 14
    Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy

    Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy by De La Pierre, Marco, Demichelis, Raffaella, Wehrmeister, U., Jacob, D., Raiteri, Paolo, Gale, Julian, Orlando, R.

    Published 2014
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  15. 15
    CRYSTAL14: A program for the ab initio investigation of crystalline solids

    CRYSTAL14: A program for the ab initio investigation of crystalline solids by Dovesi, R., Orlando, R., Erba, A., Zicovich-Wilson, C., Civalleri, B., Casassa, S., Maschio, L., Ferrabone, M., De La Pierre, M, D'Arco, P., Noël, Y., Causà, M., Rérat, M., Kirtman, B.

    Published 2014
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