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ON THE ROLE OF THE ELECTROSTATICS IN THE HETEROLYTIC SPLITTING OF COVALENT BONDS AT DEFECTIVE OXIDE SURFACES 2001 Annalisa D'ERCOLE; Anna Maria FERRARI; Cesare PISANI
EMBED01 2001 C. Pisani; U. Birkenheuer; S. Casassa; F. Corà
Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: an ab initio study 2002 S. Casassa; C. Pisani
Structural magnetic and electronic properties of NiO monolayer epitaxially grown on the (001) Ag surface: an ab initio density functional study 2002 S. Casassa; Anna Maria Ferrari; M. Busso; C. Pisani
Ab initio simulation of oxygen vacancy bistability in pure and Ge-doped alpha-quartz. 2002 M. Busso; S. Casassa; C. Pisani; V. Sulimov
Oxide/metal interface distance epitaxial strain in the NiO/Ag(001) system 2003 C. LAMBERTI; E. GROPPO; C. PRESTIPINO; S. CASASSA; A. M. FERRARI; C. PISANI; C. GIOVANARDI; P. LUCHES; S. VALERI; F. BOSCHERINI
Quasi-periodic ab-initio models in material science: the case of oxygen deficient centres in optical fibers 2004 C. Pisani; M. Busso; F. Lopez-Gejo; S. Casassa; L. Maschio
Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS 2005 C. Pisani; G. Capecchi; S. Casassa; L. Maschio
Polar and non polar domain borders in MgO ultrathin films on Ag(001) 2005 A. Ferrari; S. Casassa; C. Pisani; S. Altrieri; A. Rota; S. Valeri
Proton ordered cubic and hexagonal periodic models of ordinary Ice 2005 S. Casassa; M . Calatayud; K. Doll; C. Pisani; C. Minot
Electronic structure and morphology of MgO sub-monolayers at the Ag(001) surface: an ab-initio model study 2005 A. FERRARI; S. CASASSA; C. PISANI
Local-MP2 electron correlation method for non conducting crystal 2005 C. PISANI; M. BUSSO; G. CAPECCHI; S. CASASSA; R. DOVESI; L. MASCHIO; C. ZICOVICH-WILSON, M. SCHUETZ
Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches 2006 F. CINQUINI; L. GIORDANO; G. PACCHIONI; A.M. FERRARI; C. PISANI; C. ROETTI
An ab-initio periodic study of NiO supported at the Pd(100) surface: (B) the non stoichiometric Ni3O4 phase 2006 A. FERRARI; M. FERRERO; C. PISANI
On the prospective use of the one-electron density matrix as a test of the quality of post-Hartree-Fock schemes for crystals 2006 C. PISANI; S. CASASSA; L. MASCHIO
Symmetry-adapted Localized Wannier Functions suitable for periodic local correlation methods 2006 S. CASASSA; C. ZICOVICH-WILSON; C. PISANI
On the Prospective Use of the One-Electron Density Matrix as a test of the Quality of Post-Hartree-Fock Schemes for Crystals 2006 C. PISANI; S. CASASSA; L. MASCHIO
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage 2006 Torres FJ; Civalleri B; Pisani C; Ugliengo P
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal 2007 D. USVYAT; L. MASCHIO; F. MANBY; M. SCHUETZ; S. CASASSA; C. PISANI
Water dissociation at MgO sub-monolayers on silver: a periodic model study 2007 AM. FERRARI; C. ROETTI; C. PISANI
Mostrati risultati da 21 a 40 di 68
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