Search Results - "CRYSTAL code"

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  1. 1
    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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  2. 2
    The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study

    The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study by De La Pierre, Marco, Bruno, M., Manfredotti, C., Nestola, F., Prencipe, M., Manfredotti, C.

    Published 2014
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  3. 3
    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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  4. 4
    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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  5. 5
    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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  6. 6
    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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  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
    The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

    The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation by De La Pierre, Marco, Noël, Y., Mustapha, S., Meyer, A., D'Arco, P., Dovesi, R.

    Published 2013
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