The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. - Fabien Pascale; Claudio Marcelo Zicovich-Wilson; F. López Gejo; Bartolomeo Civalleri; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2004)

Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set. - Claudio Marcelo Zicovich-Wilson; Fabien Pascale; C. Roetti; V. R. Saunders; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2004)

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code. - Mauro Ferrero; Michel Rérat; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2008)

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite. - Claudio Marcelo Zicovich-Wilson; Fernando Javier Torres; Fabien Pascale; Loredana Valenzano; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2008)

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; Klaus Doll; Piero Ugliengo; Roberto Dovesi (J. Comput. Chem., 2011)

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures. - Roberto Orlando; Massimo Delle Piane; Ian J. Bush; Piero Ugliengo; Matteo Ferrabone; Roberto Dovesi (J. Comput. Chem., 2012)

Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon. - Alessandro Erba 002; Matteo Ferrabone; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2013)

Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds. - Marco De La Pierre; Cédric Carteret; Roberto Orlando; Roberto Dovesi (J. Comput. Chem., 2013)

Electron density analysis of large (molecular and periodic) systems: A parallel implementation. - Silvia Casassa; Alessandro Erba 002; Jacopo Baima; Roberto Orlando (J. Comput. Chem., 2015)