R. Dovesi

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 · 923 citations

Natural Sciences, Chemistry, Materials Science +17

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

Piero Ugliengo, Mariona Sodupe, Federico Musso et al. · Advanced Materials · 2008 · 237 citations

Natural Sciences, Chemistry, Materials Science +14

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

Alessandro Erba, Jacopo Baima, Ian J. Bush et al. · Journal of Chemical Theory and Computation · 2017 · 170 citations · Full text

Natural Sciences, High-performance Computing, Physics +17

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

Marco De La Pierre, Roberto Orlando, Lorenzo Maschio et al. · Journal of Computational Chemistry · 2011 · 155 citations

Natural Sciences, Chemistry, Physics +17

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

Sergio Tosoni, Fabien Pascale, Piero Ugliengo et al. · Molecular Physics · 2005 · 95 citations

Natural Sciences, Chemistry, Physics +17