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Roberto Dovesi
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2020 – today
- 2024
- [j23]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): 683-694 (2024) - [j22]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): 1067-1077 (2024) - [j21]Fabien Pascale
, Philippe D'Arco, Sami Mustapha, Roberto Dovesi:
t2g d orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites. J. Comput. Chem. 45(24, September): 2048-2058 (2024) - 2023
- [j20]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): 65-75 (2023) - 2022
- [j19]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): 184-196 (2022) - 2021
- [j18]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): 806-817 (2021) - [j17]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): 1650 (2021) - 2020
- [j16]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): 1638-1644 (2020)
2010 – 2019
- 2017
- [j15]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): 257-264 (2017) - 2016
- [j14]Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot
, Davide Presti
, Andreas Savin:
On the Use of Benchmarks for Multiple Properties. Comput. 4(2): 20 (2016) - 2013
- [j13]Alessandro Erba
, Matteo Ferrabone, Roberto Orlando, Roberto Dovesi:
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon. J. Comput. Chem. 34(5): 346-354 (2013) - [j12]Marco De La Pierre
, Cédric Carteret
, Roberto Orlando, Roberto Dovesi:
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds. J. Comput. Chem. 34(17): 1476-1485 (2013) - 2012
- [j11]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): 2276-2284 (2012) - 2011
- [j10]Marco De La Pierre
, Roberto Orlando, Lorenzo Maschio
, Klaus Doll, Piero Ugliengo
, Roberto Dovesi:
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. J. Comput. Chem. 32(9): 1775-1784 (2011) - 2010
- [j9]Yves Noel, Philippe D'Arco, Raffaella Demichelis
, Claudio Marcelo Zicovich-Wilson
, Roberto Dovesi:
On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials. J. Comput. Chem. 31(4): 855-862 (2010) - [j8]Anna Maria Ferrari
, Bartolomeo Civalleri
, Roberto Dovesi:
Ab initio periodic study of the conformational behavior of glycine helical homopeptides. J. Comput. Chem. 31(8): 1777-1784 (2010)
2000 – 2009
- 2009
- [j7]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): 1753-1759 (2009) - 2008
- [j6]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): 1450-1459 (2008) - [j5]Claudio Marcelo Zicovich-Wilson
, Fernando Javier Torres
, Fabien Pascale
, Loredana Valenzano, Roberto Orlando, Roberto Dovesi:
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite. J. Comput. Chem. 29(13): 2268-2278 (2008) - 2006
- [j4]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): 233-242 (2006) - 2004
- [j3]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): 888-897 (2004) - [j2]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): 1873-1881 (2004) - 2003
- [j1]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): 1305-1312 (2003)
Coauthor Index
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last updated on 2024-08-23 19:20 CEST by the dblp team
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