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)

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)

A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. - Simon B. Hengeveld; Mathieu Merabti; Fabien Pascale; Thérèse E. Malliavin (GSI (2), 2021)

Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids. - Bastien Casier; Mauricio Chagas da Silva; Michael Badawi; Fabien Pascale; Tomás Bucko; Sébastien Lebègue; Dario Rocca (J. Comput. Chem., 2021)

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)

t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. - Fabien Pascale; Philippe D'Arco; Sami Mustapha; Roberto Dovesi (J. Comput. Chem., 2024)

Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. - Fabien Pascale; Saber Gueddida; Klaus Doll; Roberto Dovesi (J. Comput. Chem., 2024)

Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. - Fabien Pascale; Philippe D'Arco; Sébastien Lebègue; Roberto Dovesi (J. Comput. Chem., 2024)