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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.
Vitamin C at 120 K: experimental and theoretical study of the charge density 1997 M. MILANESIO; R. BIANCHI; P. UGLIENGO; C. ROETTI; D. VITERBO
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
CRYSTAL and EMBED, two computational tools for the ab-initio study of the electronic properties of crystals. 2000 PISANI C; DOVESI R; C. ROETTI; CAUSA M; ORLANDO R; CASASSA S; SAUNDERS VR
CRYSTAL and EMBED, two computational tools for the ab-initio study of electronic properties of crystal. 2000 C. Pisani; R. Dovesi; C. Roetti; M. Causà; R. Orlando; S. Casassa; V.R. Saunders
Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach 2000 I. DE P.R. MOREIRA; R. DOVESI; C. ROETTI; V.R. SAUNDERS; R. ORLANDO
The periodic Hartree-Fock method and its implementation in the CRYSTAL code 2000 R. DOVESI; R. ORLANDO; C. ROETTI; C. PISANI
Well localized Crystalline Orbitals as obtained from Bloch functions. The case of KNbO3. 2001 PH. BARANEK; C.M. ZICOVICH WILSON; C. ROETTI; R. ORLANDO; R. DOVESI
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors 2001 G. MALLIA; R. ORLANDO; C. ROETTI; P. UGLIENGO; R. DOVESI
Characterization of the electronic structure of crystalline compounds through their localized Wannier functions 2002 ZICOVICH-WILSON CM; BERT A; ROETTI C; DOVESI R; SAUNDERS VR
Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set 2004 C.M. ZICOVICH-WILSON; F. PASCALE; C. ROETTI; V.R. SAUNDERS; R. ORLANDO; R. DOVESI
Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code 2005 F. PASCALE; C.M. ZICOVICH-WILSON; R. ORLANDO; C. ROETTI; P. UGLIENGO; R. DOVESI
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals 2005 R. DOVESI; R. ORLANDO; B. CIVALLERI; C. ROETTI; V.R. SAUNDERS; C.M. ZICOVICH-WILSON
Ab Initio Quantum Simulation in Solid State Chemistry 2005 DOVESI R; CIVALLERI B; ORLANDO R; ROETTI R; SAUNDERS V.R
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study 2006 B. Civalleri; F. Napoli; Y. Noel; C. Roetti; R. Dovesi
Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the gamma-point 2006 PRENCIPE M; NOEL Y; CIVALLERI B; ROETTI C; DOVESI R
Ab initio prediction of materials properties with CRYSTAL: MOF-5 as a case study 2006 B. CIVALLERI; F. NAPOLI; Y. NOEL; C. ROETTI; R. DOVESI
CRYSTAL06 2006 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
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
The vibrational spectrum of alpha-AlOOH diaspore: An ab initio study with the CRYSTAL code 2007 DEMICHELIS R; NOEL Y; CIVALLERI B; ROETTI C; FERRERO M; DOVESI R
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