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Titolo Data di pubblicazione Autore(i) File
Electronic structure and phase transition in magnesium sulphide 1994 A. Lichanot; A. Dargelos; C. Larrieu; R. Orlando
Convergence properties of the supercell approach in the study of local defects in solids 1994 R. Dovesi; R. Orlando
EMBEDDED-CLUSTER AND SUPER-CELL TREATMENT OF CHARGED DEFECTS IN CRYSTALS 1994 C. Pisani; F. Corà; R. Dovesi; R. Orlando
Hartree-Fock perturbed-cluster treatment of local defects in crystals: I. The EMBED program: general features 1994 C. Pisani; F. Corà; R. Nada; R. Orlando
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
Convergence properties of the supercell approach in the study of local defects in solids 1994 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
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
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
ON THE SUPEREXCHANGE INTERACTION IN K2NiF4. AN AB INITIO HARTREE-FOCK STUDY 1995 R. Dovesi; J. M. Ricart; V. R. Saunders; R. Orlando
AB INITIO STUDY OF ANTIFERROMAGNETIC RUTILE-TYPE FeF2 1995 G. Valerio; M. Catti; R. Dovesi; R. Orlando
Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study 1996 R. Orlando; F. Corà; R. Millini; G. Perego; R. Dovesi
Hartree - Fock simulation of the Ag/MgO interface structure 1996 E. Heifets; E. A. Kotomin; R. Orlando
Cluster and supercell calculations for carbon-doped silicon 1996 R. Orlando; P. Azavant; M.D. Towler; R. Dovesi; C. Roetti
A QUANTUM MECHANICAL INVESTIGATION OF THE ELECTRONIC AND MAGNETIC PROPERTIES OF CaMnO3 PEROVSKITE 1997 F. Freyria Fava; Ph. D'Arco; R.Orlando; R.Dovesi
Catalytic properties of F-centres at the magnesium oxide surface: Hydrogen abstraction from methane 1997 R. Orlando; R. Millini; G. Perego; R. Dovesi
Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide 1998 D. Ayma; M. Rérat; R. Orlando; A. Lichanot
LITHIUM TRAPPED-HOLE CENTRE IN MAGNESIUM OXIDE. AN AB-INITIO SUPERCELL STUDY 1998 A. Lichanot; C. Larrieu; R. Orlando; R. Dovesi
Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study 1998 A. Lichanot; C. Larrieu; C. Zicovich-Wilson; C. Roetti; R. Orlando; R. Dovesi
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program 1999 ORLANDO R; DOVESI R; P. UGLIENGO; ROETTI C; SAUNDERS V. R
VOH center in magnesium oxide: an ab initio supercell study 2000 A. LICHANOT; R. ORLANDO; G. MALLIA; R. DOVESI
Mostrati risultati da 21 a 40 di 150
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