Search Results - Maschio, L.

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  1. 1
    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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  2. 2
    Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine

    Quantum-mechanical Simulation of the IR Reflectance Spectrum of Mn 3 Al 2 Si 3 O 12 Spessartine by Ferrari, A., Demichelis, Raffaella, Pascale, F., Meyer, A., Maschio, L., Dovesi, R.

    Published 2015
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  3. 3
    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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  4. 4
    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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  5. 5
    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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  6. 6
    Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)

    Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.61... by Dovesi, R., De La Pierre, Marco, Ferrari, A., Pascale, F., Maschio, L., Zicovich-Wilson, C.

    Published 2013
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  7. 7
    The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

    The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study by Dovesi, R., De La Pierre, Marco, Ferrari, A., Pascale, F., Maschio, L., Zicovich-Wilson, C.

    Published 2011
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  8. 8
    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

    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 by Noël, Y., De La Pierre, Marco, Maschio, L., Rérat, M., Zicovich-Wilson, C., Dovesi, R.

    Published 2012
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  9. 9
    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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