Sfoglia per Autore
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
On the use of symmetry in SCF calculations. The case of fullerenes and nanotubes
2012-01-01 C. M. Zicovich-Wilson; Y. Noël; A. M. Ferrari; R. Orlando; M. De La Pierre
Stability Model of Silicon Nanowire Polymorphs and First-Principle Conductivity of Bulk Silicon
2012-01-01 N. Garcia-Castello; J. D. Prades; R. Orlando; A. Cirera
Electronic Properties and Reactivity of Simulated Fe3+ and Cr3+ Substituted alpha-Al2O3 (0001) Surface
2012-01-01 J. Baltrusaitis; C. Hatch; R. Orlando
Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations
2012-01-01 Albert Rimola; Massimiliano Aschi; Roberto Orlando; Piero Ugliengo
Periodic DFT Study of Acidic Trace Atmospheric Gas Molecule Adsorption on Ca- and Fe-Doped MgO(001) Surface Basic Sites
2012-01-01 J. Baltrusaitis; C. Hatch; R. Orlando
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4.
2011-01-01 M. De La Pierre; R. Orlando; L. Maschio; K. Doll; P. Ugliengo; 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
First-principles optical response of semiconductors and oxide materials
2011-01-01 L. Bernasconi; S. Tomić; M. Ferrero; M. Rérat; R. Orlando; R. Dovesi; N.M. Harrison
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
AB INITIO MODELING OF TRITITANATE NANOTUBES
2011-01-01 DÉNES SZIEBERTH; ANNA MARIA FERRARI; PHILIPPE D'ARCO; ROBERTO ORLANDO
Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
2010-01-01 Raffaella Demichelis; Yves Noel; Philippe D’Arco; Lorenzo Maschio; Roberto Orlando; Roberto Dovesi
Calculation of the first static hyperpolarizability tensor of 3D periodic compounds with a local basis set. A comparison of LDA, PBE, PBE0, B3LYP and HF results
2010-01-01 R. Orlando; V Lacivita; R. Bast; K. Ruud
Comment on "Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets"
2010-01-01 B. Civalleri; R. Orlando; C. M. Zicovich-Wilson; C. Roetti; V.R. Saunders; C. Pisani; R. Dovesi
A solution to the observed Z = 2 preference in the crystal structures of hydrophobic amino acids.
2009-01-01 C. H. Görbitz; K. Vestli; R. Orlando
Structure and stability of Mg-intercalated boron nanotubes and crystalline bundles.
2009-01-01 K.C. Lau;R. Orlando; R. Pandey
Ab initio quantum-mechanical simulation of the Raman spectrum of grossular
2009-01-01 R. Dovesi; L. Valenzano; F. Pascale; C. M. Zicovich-Wilson; R. Orlando
Calculation of the dielectric constant ϵ and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree–Fock and coupled perturbed Kohn–Sham schemes as implemented in the CRYSTAL code
2009-01-01 V. Lacivita; M. Rérat; B. Kirtman; M. Ferrero; R. Orlando; R. Dovesi
CRYSTAL09
2009-01-01 R. Dovesi; V.R. Saunders; C. Roetti; R. Orlando; C.M. Zicovich-Wilson; F. Pascale; B. Civalleri; K. Doll; N.M. Harrison; I.J. Bush; Ph. D’Arco; M. Llunell
Calculation of the static electron second hyperpolarizability or χ(3) tensor of three dymensional periodic compounds with a local basis set
2009-01-01 R. Orlando; M. Ferrero; M. Rérat; B. Kirtman; R. Dovesi
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile