CINECA IRIS Institutional Research Information System

Sfoglia per Autore  

Opzioni
Mostrati risultati da 1 a 20 di 240
Titolo Data di pubblicazione Autore(i) File
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes 1983 C. PISANI; R. DOVESI; P. UGLIENGO
CO adsorption on MgO crystals: Hartree-Fock calculations for regular adlayers on a (001) lattice plane 1987 R. Dovesi; R. Orlando; F. Ricca; C. Roetti
Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems 1988 M. Causà; R. Dovesi; R. Orlando; C. Pisani; V.R. Saunders
Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea 1990 R. Dovesi; M. Causà; R. Orlando; C. Roetti; V.R. Saunders
Ab initio Hartree-Fock calculations of periodic compounds: application to semiconductors 1990 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
ON THE ELASTIC PROPERTIES OF LITHIUM, SODIUM AND POTASSIUM OXIDE - AN AB INITIO STUDY 1991 DOVESI R.; ROETTI C.; FREYRIA FAVA C.; M. PRENCIPE; SAUNDERS V.R.
A periodic ab initio extended basis set study of α-Al2O3 1991 L. Salasco; R. Dovesi; R. Orlando; M. Causà; V.R. Saunders
Near-Hartree–Fock wave functions for solids: The case of crystalline silicon 1992 C. Pisani; R. Dovesi; R. Orlando
A QUANTUM MECHANICAL STUDY OF THE PEROVSKITE STRUCTURE TYPE OF MgSiO3 1993 Ph. D'Arco; G. Sandrone; R. Dovesi; R. Orlando; V. R. Saunders
ON THE STRUCTURAL-PROPERTIES OF NACL - AN ABINITIO STUDY OF THE B1-B2 PHASE-TRANSITION 1993 APRA E.; CAUSA M.; M. PRENCIPE; DOVESI R.; SAUNDERS V.R.
EMBEDDED-CLUSTER AND SUPER-CELL TREATMENT OF CHARGED DEFECTS IN CRYSTALS 1994 C. Pisani; F. Corà; R. Dovesi; R. Orlando
Convergence properties of the supercell approach in the study of local defects in solids 1994 R. Dovesi; R. Orlando
Adsorption energies of NH3 and NH+4 in zeolites corrected for the long‐range electrostatic potential of the crystal 1994 E. H. Teunissen; A. P. J. Jansen; R. A. van Santen; R. Orlando; R. Dovesi
Convergence properties of the supercell approach in the study of local defects in solids 1994 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
Proton transfer in zeolites: a comparison between cluster and crystal calculations 1994 E. H. Teunissen; C. Roetti; C. Pisani; A. J. M. de Man; A. P. J. Jansen; R. Orlando; R. A. Van Santen; R. Dovesi
A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon 1994 R. Orlando; R. Dovesi; P. Azavant; N.M. Harrison; V.R. Saunders
AB INITIO STUDY OF ANTIFERROMAGNETIC RUTILE-TYPE FeF2 1995 G. Valerio; M. Catti; R. Dovesi; R. Orlando
Ab Initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl and KCl 1995 M. PRENCIPE; ZUPAN A.; DOVESI R.; APRA E.; SAUNDERS V.R.
ON THE SUPEREXCHANGE INTERACTION IN K2NiF4. AN AB INITIO HARTREE-FOCK STUDY 1995 R. Dovesi; J. M. Ricart; V. R. Saunders; R. Orlando
Cluster and supercell calculations for carbon-doped silicon 1996 R. Orlando; P. Azavant; M.D. Towler; R. Dovesi; C. Roetti
Mostrati risultati da 1 a 20 di 240
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