Sfoglia per Autore
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates
2010-01-01 R. Demichelis; B. Civalleri; M. Ferrabone; R. Dovesi
Ab initio modeling of TiO2 nanotubes
2010-01-01 D. Szieberth; Anna M. Ferrari; Y. Noel; M. Ferrabone
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme
2011-01-01 R. Orlando; R. Bast; K. Ruud; U. Ekström; M. Ferrabone; B. Kirtman; R. Dovesi
Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme
2011-01-01 M. Ferrabone; B. Kirtman; M. Rérat; R. Orlando; R. Dovesi
Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach
2012-01-01 Cesare Pisani; Alessandro Erba; Matteo Ferrabone; Roberto Dovesi
Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method
2012-01-01 M. Ferrabone; B. Kirtman; V. Lacivita; M. Rérat; R. Orlando; R. Dovesi
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks
2012-01-01 E. Albanese; B. Civalleri; M. Ferrabone; F. Bonino; S. Galli; A. Maspero; C. Pettinari
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method
2012-01-01 V. Lacivita; M. Rérat; B. Kirtman; R. Orlando; M. Ferrabone; R. Dovesi
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations
2012-01-01 R. Demichelis; H. Suto; Y. Noël; H. Sogawa; T. Naoi; C. Koike; H. Chihara; N. Shimobayashi; M. Ferrabone; R. Dovesi
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures
2012-01-01 Roberto Orlando; Massimo Delle Piane; Ian J. Bush; Piero Ugliengo; Matteo Ferrabone; Roberto Dovesi
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations
2013-01-01 Alessandro Erba; Matteo Ferrabone; Jacopo Baima; Roberto Orlando; Michel Rerat; Roberto Dovesi
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon
2013-01-01 Alessandro Erba; Matteo Ferrabone; Roberto Orlando; Roberto Dovesi
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.
2013-01-01 K.E. El-Kelany; M. Ferrabone; M. Rérat; Ph. Carbonnière; C.M. Zicovich-Wilson; R. Dovesi
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations
2013-01-01 Anders Østergaard Madsen;Bartolomeo Civalleri;Matteo Ferrabone;Fabien Pascale;Alessandro Erba
On the use of symmetry in configurational analysis for the simulation of disordered solids
2013-01-01 Sami Mustapha; Philippe D'Arco; Marco De La Pierre; Yves Noel; Matteo Ferrabone; Roberto Dovesi
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids
2014-01-01 R. Dovesi; R. Orlando; A. Erba; C. M. Zicovich-Wilson; B. Civalleri; S. Casassa; L. Maschio; M. Ferrabone; M. De la Pierre; Ph. D'Arco; Y. Noel; M. Causà; M. Rérat; B. Kirtman
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations
2016-01-01 Baima, Jacopo; Ferrabone, Matteo; Orlando, Roberto; Erba, Alessandro; Dovesi, Roberto
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
2019-01-01 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling
2019-01-01 D'Amore M.; Civalleri B.; Bush I.J.; Albanese E.; Ferrabone M.
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