CRYSTAL Supplementary Material from Published Papers

  • B. Civalleri, P. D'Arco, R. Orlando, V.R. Saunders, R. Dovesi
    "Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code"
    Chem. Phys. Lett. 348 (2001) 131-138

    Supplementary materials:
  • S. Tosoni, F. Pascale, P. Ugliengo, R. Orlando, V. R. Saunders and R. Dovesi
    "Quantum mechanical calculation of the OH vibrational frequency in crystalline solids"
    Mol. Phys. 103 2549-2558

    Supplementary materials:
    • Optimized fractional cell coordinates of the slab edingtonite [txt]
    • Optimized fractional cell coordinates of the bulk chabazite [txt]
  • F. Pascale, C. Zicovich-Wilson, R. Orlando, R. Dovesi
    "The vibrational frequencies of [Mg3Al2Si3O12]4 pyrope. An ab initio study with the CRYSTAL code"
    J. Phys. Chem. B 109 (2005) 6146-6152

    Supplementary materials:
  • S. Casassa, M. Calatayud , K. Doll , C. Minot and C. Pisani
    "Proton ordered cubic and hexagonal periodic models of ordinary ice"
    Chem. Phys. Lett. 409 (2005) 110-117

  • F.J. Torres, L. Valenzano, F. Pascale, R. Orlando, C.M. Zicovich-Wilson and R. Dovesi
    "The ab-initio Simulation of the IR Spectra of Pyrope, Grossular and Andradite"

  • W.F. Perger, J. Criswell, B. Civalleri, and R. Dovesi
    "Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code"

  • A. Erba, S. Casassa, L. Maschio and C. Pisani
    "DFT and Local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of Ice"

  • B. Civalleri, R. Orlando, C.M. Zicovich-Wilson, C. Roetti, V.R. Saunders, C. Pisani and R. Dovesi
    Comment on ”Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”
    Phys. Rev. B 81 (2010) 106101

  • R. Dovesi, M. De La Pierre, A. M. Ferrari, F. Pascale, L. Maschio, C. M. Zicovich-Wilson
    The IR vibrational properties of six members of the garnet family: a quantum mechanical ab initio study
    Am. Miner. 96 (2011) 1787-1798

  • J. Maul, A. Erba, I. M. G. Santos, J. R. Sambrano and R. Dovesi
    In Silico Infrared and Raman Spectroscopy under Pressure: The Case of CaSnO3 Perovskite.
    J. Chem. Phys. 142 (2015) in press