Sfoglia per Autore
Periodic density functional theory and local-MP2 study of the librational modes of Ice XI
2009-01-01 A. Erba; S. Casassa; R. Dovesi; L. Maschio; C. Pisani
DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice
2009-01-01 A. Erba; S. Casassa; L. Maschio; C. Pisani
CRYSCOR09
2009-01-01 C. Pisani; M. Schuetz; S. Casassa; L. Maschio; D. Usvyat; M. Halo; A. Erba; M. Lorenz
A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI
2009-01-01 C. Pisani; L. Maschio; S. Casassa; M. Halo; A. Erba
Electron densities and related properties from the ab-initio simulation of crystalline solids
2010-01-01 C. Pisani; R. Dovesi; A. Erba; P. Gianozzi
A fundamental connection between symmetry and spatial localization properties of basis sets
2010-01-01 C. Zicovich-Wilson; A. Erba
MP2 versus density-functional theory study of the Compton profiles of crystalline urea
2010-01-01 Alessandro Erba; Cesare Pisani; Silvia Casassa; Lorenzo Maschio; Martin Schütz; Denis Usvyat
A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases
2011-01-01 A. Erba; L. Maschio; S. Salustro; S. Casassa
Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon
2011-01-01 Cesare Pisani; Masayoshi Itou; Yoshiharu Sakurai; Ryutaro Yamaki; Masahisa Ito; Alessandro Erba; Lorenzo Maschio
Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon
2011-01-01 A. Erba; M. Itou; Y. Sakurai; R. Yamaki; M. Ito; S. Casassa; L. Maschio; A. Terentjevs; C. Pisani
Anisotropy of the electron momentum distribution in alpha-quartz investigated by Compton scattering and ab initio simulation
2011-01-01 C. Pisani; A. Erba; S. Casassa; M. Itou; Y. Sakurai
Pressure-induced transitions in solid nitrogen: Role of dispersive interactions.
2011-01-01 A. Erba; L. Maschio; C. Pisani; S. Casassa
Cryscor: a program for the post-Hartree-Fock treatment of periodic systems
2012-01-01 Cesare Pisani; Martin Schuetz;Silvia Casassa; Denis Usvyat; Lorenzo Maschio; Marco Lorenz; Alessandro Erba
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
Zinc oxide nanotubes: An ab initio investigation of their structural, vibrational, elastic, and dielectric properties
2013-01-01 V. Lacivita; A. Erba; Y. Noël; R. Orlando; Ph. D’Arco; R. Dovesi
Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer
2013-01-01 J. Baima;A. Erba;M. Rérat;R. Orlando;R. 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 vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
2013-01-01 Cedric Carteret; Marco De La Pierre; Manuel Dossot; Fabien Pascale; Alessandro Erba; Roberto 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
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
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