Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. - Francesco S. Gentile; Alexander Platonenko; Khaled E. El-Kelany; Michel Rérat; Philippe D'Arco; Roberto Dovesi (J. Comput. Chem., 2020)

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. - Alexander Platonenko; Francesco Silvio Gentile; Fabien Pascale; Philippe D'Arco; Roberto Dovesi (J. Comput. Chem., 2021)

Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment. - Francesco Silvio Gentile; Rosita Diana; Barbara Panunzi; Ugo Caruso; Alexander Platonenko; Fabien Pascale; Roberto Dovesi (Symmetry, 2021)

Strategies for the optimization of the structure of crystalline compounds. - Fabien Pascale; Philippe D'Arco; Francesco Silvio Gentile; Roberto Dovesi (J. Comput. Chem., 2022)

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. - Fabien Pascale; Klaus Doll; Francesco Silvio Gentile; Roberto Dovesi (J. Comput. Chem., 2023)