Roberto Dovesi
Orcid: 0000-0002-9821-9128
According to our database1,
Roberto Dovesi
authored at least 22 papers
between 2003 and 2024.
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Bibliography
2024
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system.
J. Comput. Chem., May, 2024
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3.
J. Comput. Chem., April, 2024
2023
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds.
J. Comput. Chem., January, 2023
2022
J. Comput. Chem., 2022
2021
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment.
Symmetry, 2021
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra.
J. Comput. Chem., 2021
2020
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra.
J. Comput. Chem., 2020
2017
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches.
J. Comput. Chem., 2017
2016
2013
Use of <i>ab initio</i> methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds.
J. Comput. Chem., 2013
Accurate dynamical structure factors from <i>ab initio</i> lattice dynamics: The case of crystalline silicon.
J. Comput. Chem., 2013
2012
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures.
J. Comput. Chem., 2012
2011
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<sub>2</sub>SiO<sub>4</sub>.
J. Comput. Chem., 2011
2010
On the use of symmetry in the <i>ab initio</i> quantum mechanical simulation of nanotubes and related materials.
J. Comput. Chem., 2010
<i>Ab initio</i> periodic study of the conformational behavior of glycine helical homopeptides.
J. Comput. Chem., 2010
2009
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code.
Comput. Phys. Commun., 2009
2008
J. Comput. Chem., 2008
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code.
J. Comput. Chem., 2008
2006
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., 2006
2004
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set.
J. Comput. Chem., 2004
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code.
J. Comput. Chem., 2004
2003
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems.
J. Comput. Chem., 2003