The calculation of static polarizabilities of 1‐3D periodic compounds. the implementation in the crystal code M Ferrero, M Rérat, R Orlando, R Dovesi
Journal of computational chemistry 29 (9), 1450-1459, 2008
309 2008 Calculation of first and second static hyperpolarizabilities of one-to three-dimensional periodic compounds. Implementation in the CRYSTAL code. M Ferrero, M Rérat, B Kirtman, R Dovesi
The Journal of chemical physics 129 (24), 2008
252 2008 Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects M Ferrero, M Rérat, R Orlando, R Dovesi
The Journal of chemical physics 128 (1), 2008
251 2008 The CRYSTAL code, 1976–2020 and beyond, a long story R Dovesi, F Pascale, B Civalleri, K Doll, NM Harrison, I Bush, P D’arco, ...
The Journal of chemical physics 152 (20), 2020
181 2020 Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite L Valenzano, Y Noel, R Orlando, CM Zicovich-Wilson, M Ferrero, ...
Theoretical Chemistry Accounts 117, 991-1000, 2007
141 2007 Piezoelectricity of SrTiOab initio description A Erba, KE El-Kelany, M Ferrero, I Baraille, M Rérat
Physical Review B—Condensed Matter and Materials Physics 88 (3), 035102, 2013
115 2013 Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds M Ferrero, M Rérat, R Orlando, R Dovesi, IJ Bush
Journal of Physics: Conference Series 117 (1), 012016, 2008
86 2008 The vibrational spectrum of α-AlOOH diaspore: An ab initio study with the CRYSTAL code R Demichelis, Y Noel, B Civalleri, C Roetti, M Ferrero, R Dovesi
The Journal of Physical Chemistry B 111 (31), 9337-9346, 2007
82 2007 First-principles optical response of semiconductors and oxide materials L Bernasconi, S Tomić, M Ferrero, M Rérat, R Orlando, R Dovesi, ...
Physical Review B—Condensed Matter and Materials Physics 83 (19), 195325, 2011
64 2011 The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the … M Ferrero, B Civalleri, M Rérat, R Orlando, R Dovesi
The Journal of chemical physics 131 (21), 2009
56 2009 Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd (100) S Agnoli, M Sambi, G Granozzi, J Schoiswohl, S Surnev, FP Netzer, ...
The Journal of Physical Chemistry B 109 (36), 17197-17204, 2005
47 2005 An ab initio periodic study of NiO supported at the Pd (100) surface. Part 2: The nonstoichiometric Ni3O4 phase AM Ferrari, M Ferrero, C Pisani
The Journal of Physical Chemistry B 110 (15), 7918-7927, 2006
30 2006 Comparison of the polarizability of periodic systems computed by using the length and velocity operators M Rérat, M Ferrero, E Amzallag, I Baraille, R Dovesi
Journal of Physics: Conference Series 117 (1), 012023, 2008
27 2008 Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ (2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and … V Lacivita, M Rérat, B Kirtman, M Ferrero, R Orlando, R Dovesi
The Journal of chemical physics 131 (20), 2009
25 2009 Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how … V Lacivita, M Rèrat, R Orlando, M Ferrero, R Dovesi
The Journal of chemical physics 136 (11), 2012
24 2012 Calculation of the static electronic second hyperpolarizability or χ (3) tensor of three-dimensional periodic compounds with a local basis set R Orlando, M Ferrero, M Rérat, B Kirtman, R Dovesi
The Journal of chemical physics 131 (18), 2009
20 2009 Ab initio quantum‐mechanical prediction of the IR and Raman spectra of Ca3 Cr2 Si3 O12 Uvarovite garnet L Valenzano, F Pascale, M Ferrero, R Dovesi
International Journal of Quantum Chemistry 110 (2), 416-421, 2010
17 2010 Polarization of one-dimensional periodic systems in a static electric field: Sawtooth potential treatment revisited B Kirtman, M Ferrero, M Rérat, M Springborg
The Journal of chemical physics 131 (4), 2009
17 2009 Coupled Perturbed Hartree‐Fock Calculation of the Static Polarizability for Periodic Systems: Implementation in the CRYSTAL Code M Ferrero, M Rérat, R Orlando, R Dovesi
AIP Conference Proceedings 963 (2), 1199-1203, 2007
16 2007 Computation in modern science and engineering M Ferrero, M Rérat, R Orlando, R Dovesi, TE Simos, G Maroulis
AIP, Melville, NY B 2, 2007
13 2007 
Bartolomeo CivalleriUniversity of Torino - Department of ChemistryBestätigte E-Mail-Adresse bei unito.it
