Roberto Dovesi

Publication Activity (10 Years)

Years Active: 2003-2024
Publications (10 Years): 10

Top Topics

Subtractive Clustering

Probabilistic Neural Networks

Infrared Imagery

Top Venues

J. Comput. Chem.

Publications

Fabien Pascale, Philippe D'Arco, Sébastien Lebègue, Roberto Dovesi
Jahn-Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system. J. Comput. Chem. 45 (14) (2024)
Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi
Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3. J. Comput. Chem. 45 (10) (2024)
Fabien Pascale, Philippe D'Arco, Sami Mustapha, Roberto Dovesi
(B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45 (24, September) (2024)
Fabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds. J. Comput. Chem. 44 (2) (2023)
Fabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, Roberto Dovesi
Strategies for the optimization of the structure of crystalline compounds. J. Comput. Chem. 43 (3) (2022)
Francesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi
Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment. Symmetry 13 (9) (2021)
Alexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'Arco, Roberto Dovesi
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 42 (12) (2021)
Francesco S. Gentile, Alexander Platonenko, Khaled E. El-Kelany, Michel Rérat, Philippe D'Arco, Roberto Dovesi
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. J. Comput. Chem. 41 (17) (2020)
Alessandro Erba, Dominique Caglioti, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approaches. J. Comput. Chem. 38 (5) (2017)
Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin
On the Use of Benchmarks for Multiple Properties. Comput. 4 (2) (2016)
Marco De La Pierre, Cédric Carteret, Roberto Orlando, Roberto Dovesi
methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds. J. Comput. Chem. 34 (17) (2013)
Alessandro Erba, Matteo Ferrabone, Roberto Orlando, Roberto Dovesi
lattice dynamics: The case of crystalline silicon. J. Comput. Chem. 34 (5) (2013)
Roberto Orlando, Massimo Delle Piane, Ian J. Bush, Piero Ugliengo, Matteo Ferrabone, Roberto Dovesi
A new massively parallel version of CRYSTAL for large systems on high performance computing architectures. J. Comput. Chem. 33 (28) (2012)
Marco De La Pierre, Roberto Orlando, Lorenzo Maschio, K. Doll, Piero Ugliengo, Roberto Dovesi
. J. Comput. Chem. 32 (9) (2011)
Yves Noel, Philippe D'Arco, Raffaella Demichelis, Claudio Marcelo Zicovich-Wilson, Roberto Dovesi
quantum mechanical simulation of nanotubes and related materials. J. Comput. Chem. 31 (4) (2010)
Anna Maria Ferrari, Bartolomeo Civalleri, Roberto Dovesi
periodic study of the conformational behavior of glycine helical homopeptides. J. Comput. Chem. 31 (8) (2010)
W. F. Perger, Jackson Criswell, Bartolomeo Civalleri, Roberto Dovesi
Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code. Comput. Phys. Commun. 180 (10) (2009)
Mauro Ferrero, Michel Rérat, Roberto Orlando, Roberto Dovesi
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code. J. Comput. Chem. 29 (9) (2008)
Claudio Marcelo Zicovich-Wilson, Fernando Javier Torres, Fabien Pascale, Loredana Valenzano, Roberto Orlando, Roberto Dovesi
simulation of the IR spectra of pyrope, grossular, and andradite. J. Comput. Chem. 29 (13) (2008)
Michel Rérat, Mauro Ferrero, Roberto Dovesi
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. 6 (1-4) (2006)
Claudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi
Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set. J. Comput. Chem. 25 (15) (2004)
Fabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. 25 (6) (2004)
Clovis Darrigan, Michel Rérat, Giuseppe Mallia, Roberto Dovesi
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. J. Comput. Chem. 24 (11) (2003)