Roberto Dovesi

22 papers Journal 22
YearRankTypeTitle / Venue / Authors
2025 J jnl
The Structural, Electronic and Vibrational Properties of LaCrO 3 $$ {}_3 $$ . A Quantum Mechanical Investigation by Using an
J. Comput. Chem.
Khaled E. El-Kelany, Alexander Platonenko, Klaus Doll, Roberto Dovesi
2024 J jnl
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3.
J. Comput. Chem.
Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi
2024 J jnl
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system.
J. Comput. Chem.
Fabien Pascale, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi
2024 J jnl
t
J. Comput. Chem.
Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
2023 J jnl
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
J. Comput. Chem.
Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi
2022 J jnl
Strategies for the optimization of the structure of crystalline compounds.
J. Comput. Chem.
Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi
2021 J jnl
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
J. Comput. Chem.
Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi
2021 J jnl
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment.
Symmetry
Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi
2020 J jnl
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
J. Comput. Chem.
Francesco S. Gentile, Alexander Platonenko, Khaled E. El-Kelany, Michel Rérat, Philippe D'Arco, Roberto Dovesi
2017 J jnl
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.
J. Comput. Chem.
Alessandro Erba, Dominique Caglioti, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi
2016 J jnl
On the Use of Benchmarks for Multiple Properties.
Comput.
Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin
2013 J jnl
Accurate dynamical structure factors from
J. Comput. Chem.
Alessandro Erba, Matteo Ferrabone, Roberto Orlando, Roberto Dovesi
2013 J jnl
Use of
J. Comput. Chem.
Marco De La Pierre, Cédric Carteret, Roberto Orlando, Roberto Dovesi
2012 J jnl
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.
J. Comput. Chem.
Roberto Orlando, Massimo Delle Piane, Ian J. Bush, Piero Ugliengo, Matteo Ferrabone, Roberto Dovesi
2011 J jnl
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 Mg
J. Comput. Chem.
Marco De La Pierre, Roberto Orlando, Lorenzo Maschio, Klaus Doll, Piero Ugliengo, Roberto Dovesi
2010 J jnl
On the use of symmetry in the
J. Comput. Chem.
Yves Noel, Philippe D'Arco, Raffaella Demichelis, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi
2009 J jnl
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code.
Comput. Phys. Commun.
W. F. Perger, Jackson Criswell, Bartolomeo Civalleri, Roberto Dovesi
2008 J jnl
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
J. Comput. Chem.
Mauro Ferrero, Michel Rérat, Roberto Orlando, Roberto Dovesi
2006 J jnl
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.
J. Comput. Methods Sci. Eng.
Michel Rérat, Mauro Ferrero, Roberto Dovesi
2004 J jnl
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.
J. Comput. Chem.
Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi
2004 J jnl
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
J. Comput. Chem.
Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi
2003 J jnl
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems.
J. Comput. Chem.
Clovis Darrigan, Michel Rérat, Giuseppe Mallia, Roberto Dovesi