FERRABONE, MATTEO

FERRABONE, MATTEO  

CHIMICA  

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Risultati 1 - 20 di 21 (tempo di esecuzione: 0.121 secondi).
Titolo Data di pubblicazione Autore(i) File
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures 2012 Roberto Orlando; Massimo Delle Piane; Ian J. Bush; Piero Ugliengo; Matteo Ferrabone; Roberto Dovesi
Ab initio modeling of TiO2 nanotubes 2010 D. Szieberth; Anna M. Ferrari; Y. Noel; M. Ferrabone
Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon 2013 Alessandro Erba; Matteo Ferrabone; Roberto Orlando; Roberto Dovesi
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 2019 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 2019 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations 2013 Anders Østergaard Madsen;Bartolomeo Civalleri;Matteo Ferrabone;Fabien Pascale;Alessandro Erba
CRYSTAL14: A Program for the Ab initio Investigation of Crystalline Solids 2014 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
Elucidating the Interaction of CO2 in the Giant Metal-Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling 2019 D'Amore M.; Civalleri B.; Bush I.J.; Albanese E.; Ferrabone M.
Nuclear motion effects on the density matrix of crystals: An ab initio Monte Carlo harmonic approach 2012 Cesare Pisani; Alessandro Erba; Matteo Ferrabone; Roberto Dovesi
On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates 2010 R. Demichelis; B. Civalleri; M. Ferrabone; R. Dovesi
On the use of symmetry in configurational analysis for the simulation of disordered solids 2013 Sami Mustapha; Philippe D'Arco; Marco De La Pierre; Yves Noel; Matteo Ferrabone; Roberto Dovesi
Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme 2011 M. Ferrabone; B. Kirtman; M. Rérat; R. Orlando; R. Dovesi
Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 2012 V. Lacivita; M. Rérat; B. Kirtman; R. Orlando; M. Ferrabone; R. Dovesi
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. 2013 K.E. El-Kelany; M. Ferrabone; M. Rérat; Ph. Carbonnière; C.M. Zicovich-Wilson; R. Dovesi
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme 2011 R. Orlando; R. Bast; K. Ruud; U. Ekström; M. Ferrabone; B. Kirtman; R. Dovesi
The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations 2012 R. Demichelis; H. Suto; Y. Noël; H. Sogawa; T. Naoi; C. Koike; H. Chihara; N. Shimobayashi; M. Ferrabone; R. Dovesi
The infrared spectrum of spessartine Mn3Al2Si3O12: An ab initio all electron simulation with five different functionals (LDA, PBE, PBESOL, B3LYP and PBE0) 2010 L. Maschio; M. Ferrabone; A. Meyer; J. Garza; R. Dovesi
The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations 2013 Alessandro Erba; Matteo Ferrabone; Jacopo Baima; Roberto Orlando; Michel Rerat; Roberto Dovesi
Theoretical and Experimental Characterization of Pyrazolato-Based Ni(II) Metal Organic Frameworks 2012 E. Albanese; B. Civalleri; M. Ferrabone; F. Bonino; S. Galli; A. Maspero; C. Pettinari
Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations 2016 Baima, Jacopo; Ferrabone, Matteo; Orlando, Roberto; Erba, Alessandro; Dovesi, Roberto