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Titolo Data di pubblicazione Autore(i) File
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
Density matrix of crystalline systems. II. The influence of structural and computational parameters 1990 C. Pisani; E. Aprà; M. Causà; R. Orlando
Ab initio simulation of the interaction between ionic crystal surfaces and the atomic force microscope tip 1990 A. Shluger; C. Pisani; C. Roetti; R. Orlando
Ab initio Hartree-Fock calculations of periodic compounds: application to semiconductors 1990 R. Orlando; R. Dovesi; C. Roetti; V.R. Saunders
Ab initio Hartree-Fock perturbed-cluster treatment of local defects in crystals: application to carbon impurities in silicon 1991 C. Pisani; R. Orlando; R. Nada
Problems and prospects for ab initio Hartree-Fock perturbed-cluster treatment of local defects in ionic solids 1991 R. Nada; C. R. A. Catlow; C. Pisani; R. Orlando
A periodic ab initio extended basis set study of α-Al2O3 1991 L. Salasco; R. Dovesi; R. Orlando; M. Causà; V.R. Saunders
Comparative study of spinel compounds: a pseudopotential periodic HF calculation of Mg2SiO4, Mg2GeO4, Al2MgO4 and Ga2MgO4 1991 Ph. D'Arco; B. Silvi; C. Roetti; R. Orlando
Ab initio Embedded-Cluster Models of Local Defects in Crystals 1992 C. Pisani; R. Orlando; R. Nada
AB INITIO HARTREE-FOCK STUDY OF TETRAGONAL AND CUBIC PHASES OF ZIRCONIUM DIOXIDE 1992 R. Orlando; C. Pisani; C. Roetti; E. Stefanovich
Near-Hartree–Fock wave functions for solids: The case of crystalline silicon 1992 C. Pisani; R. Dovesi; R. Orlando
ON THE PROBLEM OF A SUITABLE DEFINITION OF THE CLUSTER IN EMBEDDED-CLUSTER TREATMENTS OF DEFECTS IN CRYSTALS 1992 C. Pisani; R. Orlando; F. Corà
Ab initio study of the bare and hydrated (001) surface of tetragonal zirconia 1992 R. Orlando; C. Pisani; E. Ruiz; Ph. Sautet
Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide 1992 R. Orlando; C. Pisani; C. Roetti; E. Stefanovich
Comparison of quasi-Hartree-Fock wave-functions for lithium hydride 1992 T. Asthalter; W. Weyrich; A.H. Harker; A.B. Kunz; R. Orlando; C. Pisani
An ab-initio Hartree-Fock perturbed-cluster study of neutral defects in LiF 1993 R. Nada; C. R. A. Catlow; C. Pisani; 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
AB-INITIO PERTURBED-CLUSTER STUDY OF CARBON MONOXIDE ADSORPTION AT A STEPPED LiF (001) SURFACE 1993 C. Pisani; F. Corà; R. Orlando; R. Nada
Mostrati risultati da 1 a 20 di 150
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