Fabien Pascale

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Fabien Pascale, Claudio M. Zicovich‐Wilson, F. López Gejo et al. · Journal of Computational Chemistry · 2004 · 910 citations

Crystal Structure, Engineering, Computational Chemistry +19

Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set

Claudio M. Zicovich‐Wilson, Fabien Pascale, C. Roetti et al. · Journal of Computational Chemistry · 2004 · 513 citations

Mineral Physic, Engineering, Computational Chemistry +17

The CRYSTAL code, 1976–2020 and beyond, a long story

Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri et al. · The Journal of Chemical Physics · 2020 · 204 citations · Full text

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

Mauro Prencipe, Fabien Pascale, Claudio M. Zicovich‐Wilson et al. · Physics and Chemistry of Minerals · 2004 · 189 citations

Engineering, Physics, Natural Sciences +10

Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

Fabien Pascale, Sergio Tosoni, Claudio M. Zicovich‐Wilson et al. · Chemical Physics Letters · 2004 · 160 citations

Engineering, Physics, Natural Sciences +8