Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. - Clovis Darrigan; Michel Rérat; Giuseppe Mallia; Roberto Dovesi (J. Comput. Chem., 2003)

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)

Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal. - Michel Rérat; Mauro Ferrero; Roberto Dovesi (J. Comput. Methods Sci. Eng., 2006)

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)

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code. - W. F. Perger; Jackson Criswell; Bartolomeo Civalleri; Roberto Dovesi (Comput. Phys. Commun., 2009)

Ab initio periodic study of the conformational behavior of glycine helical homopeptides. - Anna Maria Ferrari; Bartolomeo Civalleri; Roberto Dovesi (J. Comput. Chem., 2010)

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials. - Yves Noel; Philippe D'Arco; Raffaella Demichelis; Claudio Marcelo Zicovich-Wilson; Roberto Dovesi (J. Comput. Chem., 2010)

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)

On the Use of Benchmarks for Multiple Properties. - Bartolomeo Civalleri; Roberto Dovesi; Pascal Pernot; Davide Presti; Andreas Savin (Comput., 2016)

Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches. - Alessandro Erba 002; Dominique Caglioti; Claudio Marcelo Zicovich-Wilson; Roberto Dovesi (J. Comput. Chem., 2017)

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)

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)

The Structural, Electronic and Vibrational Properties of LaCrO 3 $$ {}_3 $$ . A Quantum Mechanical Investigation by Using an All Electron Gaussian Type Basis Set and a Full Range Hybrid Functional. - Khaled E. El-Kelany; Alexander Platonenko; Klaus Doll; Roberto Dovesi (J. Comput. Chem., 2025)