M. Ferrero

发表

Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects.

Roberto Dovesi, Roberto Orlando, Michel Rérat, 2008, The Journal of chemical physics.

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

Roberto Dovesi, Michel Rérat, Bernard Kirtman, 2008, The Journal of chemical physics.

Calculation of the dielectric constant epsilon and first nonlinear susceptibility chi((2)) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code.

R. Orlando, R. Dovesi, M. Rérat, 2009, The Journal of chemical physics.

Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3Cr2Si3O12 uvarovite garnet

R. Dovesi, L. Valenzano, F. Pascale, 2010 .

The CRYSTAL code, 1976-2020 and beyond, a long story.

K. Doll, R. Dovesi, N. Harrison, 2020, The Journal of chemical physics.

The calculation of static polarizabilities of 1‐3D periodic compounds. the implementation in the crystal code

Roberto Dovesi, Roberto Orlando, Michel Rérat, 2008, J. Comput. Chem..

Electronic band structure of BaCo$_{2}$As$_2$: a fully-doped ferropnictide with reduced electronic correlations

T. Qian, A. Roekeghem, A. Sefat, 2012, 1210.5576.

Charge fluctuations, hydrodynamics and transport in the square-lattice Hubbard model

M. Ferrero, J. Vučičević, S. Predin, 2022, 2208.04047.

Piezoelectricity of SrTiO3: an ab initio description.

I. Baraille, A. Erba, M. Rérat, 2013 .

Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: where it is shown how finite oligomer chains tend to the infinite periodic polymer.

R. Orlando, R. Dovesi, M. Rérat, 2012, The Journal of chemical physics.

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

L. Valenzano, R. Orlando, R. Orlando, 2007 .

An ab initio periodic study of NiO supported at the Pd(100) surface. Part 2: The nonstoichiometric Ni3O4 phase.

C. Pisani, A. Ferrari, M. Ferrero, 2006, The journal of physical chemistry. B.

Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100).

F. Netzer, C. Pisani, M. Sambi, 2005, The journal of physical chemistry. B.

Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds

R. Orlando, R. Dovesi, M. Rérat, 2008 .

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 periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.

R. Orlando, R. Dovesi, B. Civalleri, 2009, The Journal of chemical physics.

Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis set.

R. Orlando, R. Dovesi, M. Rérat, 2009, The Journal of chemical physics.

The vibrational spectrum of alpha-AlOOH diaspore: an ab initio study with the CRYSTAL code.

R. Dovesi, B. Civalleri, C. Roetti, 2007, The journal of physical chemistry. B.

First-principles optical response of semiconductors and oxide materials

S. Tomić, R. Orlando, R. Dovesi, 2011 .

Comparison of the polarizability of periodic systems computed by using the length and velocity operators

I. Baraille, R. Dovesi, M. Rérat, 2008 .