R. Orlando, F.J. Torres, F. Pascale, P. Ugliengo, C.M. Zicovich-Wilson, R. Dovesi, ``Vibrational spectrum of katoite Ca$_3$Al$_2$[(OH)$_4$]$_3$: a periodic ab initio study'',
J. Phys. Chem. B 110, 692-701 (2006).

J. Scaranto, G. Mallia, S. Giorgianni, C.M. Zicovich-Wilson, B. Civalleri, N.M. Harrison, ``A quantum-mechanical study of the Vinyl Fluoride adsorbed on the rutile TiO$_2$ (110) surface'',
Surface Sci. 600, 305-317 (2006).

B. Montanari, B. Civalleri, C.M. Zicovich-Wilson, R. Dovesi, ``Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of Corundum ($\alpha$-Al$_2$O$_3$)'',
Int. J. Quantum Chem. 106, 1703-1714 (2006).

Doll K, Dovesi R, Orlando R, ``Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in one and two dimensions'',
Theor. Chem. Acc. 115, 354-360 (2006).

F.J. Torres, B. Civalleri, C. Pisani, P. Ugliengo, ``An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage'',
J. Phys. Chem. B 110, 10467-10474 (2006).

G. Mallia, R. Dovesi, F. Corà, ``The anisotropy of dielectric properties in the orthorhombic and hexagonal structures of anhydrite: an ab-initio and hybrid DFT study'',
Phys. Stat. Sol (B), 1-17 (2006).

L. Valenzano, F. J. Torres, K. Doll; F. Pascale, C. M. Zicovich Wilson, R. Dovesi, ``Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO$_3$ calcite'',
Z. Phys. Chem. 220, 893-912 (2006).

Y. Noel, M. Catti, Ph. D'Arco, R. Dovesi, ``The vibrational frequencies of forsterite Mg$_2$SiO$_4$: an all-electron ab initio stydy with the CRYSTAL code'',
Phys. Chem. Miner. 33, 383-393 (2006).

S. Casassa, C. M. Zicovich-Wilson, C. Pisani, ``Symmetry-adapted localized Wannier functions suitable for periodic calculations'',
Theor. Chem. Acc. 116, 726-733 (2006).

A. M. Ferrari and C. Pisani, ``An ab-initio periodic study of NiO supported at the Pd(100) surface. Part 1: The perfect epitaxial monolayer'',
J. Phys. Chem B 110, 7909-7917 (2006).

A. M. Ferrari, M. Ferrero and C. Pisani, ``An ab-initio periodic study of NiO supported at the Pd(100) surface. Part 2: the nonstoichiometric Ni$_3$O$_4$ phase'',
J. Phys. Chem B 110, 7918-7927 (2006).

M. Prencipe, Y. Noel, B. Civalleri, C. Roetti and R. Dovesi, ``Quantum-mechanical calculation of the vibrational spectrum of Beryl (Al$_4$Be$_6$Si$_{12}$O$_{36}$) at the $\Gamma$ Point'',
Phys. Chem. Minerals 33, 519-532 (2006).

B. Civalleri, F. Napoli, Y. Noel, C. Roetti and R. Dovesi, ``Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study'',
Cryst. Eng. Comm. 8, 364-371 (2006).

M. Corno, C. Busco, B. Civalleri and P. Ugliengo, ``Periodic ab-initio study of structural and vibrational features of hexagonal hydroxiapatite Ca$_{10}$(PO$_4$) 6(OH)$_2$'',
Phys. Chem. Chem. Phys. 8, 2464-2472 (2006).

A. Rimola, M. Sodupe, S. Tosoni, B. Civalleri and P. Ugliengo, ``Interaction of Glycine with isolated hydroxil groups at the silica surface: first principle B3LYP periodic simulation'',
Langmuir 22, 6593-6604 (2006).

H. He, R. Orlando, M. A. Blanco and R. Pandey, ``First principles study of the structural, electronic and optical properties in Ga$_2$O$_3$ in its monoclinic and hexagonal phases'',
Phys. Rev. B 74, Art. n. 195123 (2006).

M. Rérat, M. Ferrero, R. Dovesi, ``Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from LiF molecule to the LiF 3D crystal.'',
J. Comp. Methods in Sciences and Engineering 6, 233-242 (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,
CRYSTAL06 User's Manual,
Università di Torino (Torino,2006).

F. Cinquini, L. Giordano, G. Pacchioni, A.M. Ferrari, C. Pisani, C. Roetti, ``Electronic structure of NiO/Ag(100) thin films from DFT+U and hybrid functional DFT approaches'',
Phys. Rev B 74, Art. n. 165403 (2006).

Bertolino CA, Ferrari AM, Barolo C, Viscardi G, Caputo G, Coluccia S, ``Solvent effect on indocyanine dyes: A computational approach'',
Chem. Phys. 300, 52-59 (2006).

Merawa M, Noel Y, Civalleri B, Brown R, Dovesi R, ``Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study'',
J. Phys-Condems. Mat. 17, 535-548 (2005).

X. Solans-Monfort, M. Sodupe, V. Branchadell, J. Sauer, R. Orlando, P. Ugliengo, ``Adsorption of NH$_3$ and H$_2$O in acidic chabazite. Comparison of ONIOM approach with periodic calculations'',
J. Phys. Chem. 109, 3539-3545 (2005).

C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C.M. Zicovich-Wilson, M. Schütz, ``Local-MP2 electron correlation method for nonconducting crystals'',
J. Chem. Phys. 122, Art. n. 094113 (2005).

Roberto Dovesi, Bartolomeo Civalleri, Roberto Orlando, Carla Roetti, and Victor R. Saunders, Ab Initio Quantum Simulation in Solid State Chemistry, in Reviews in Computational Chemistry, Chapter 1,, edited by Kenny B. Lipkowitz, Raima Larter, Thomas R. Cundari, volume 21, 1-127. John Wiley & Sons, Inc, New York (, 2005).

F. Pascale, C.M. Zicovich-Wilson, R. Orlando, C. Roetti, P. Ugliengo, R. Dovesi, ``Vibration frequencies of Mg$_3$Al$_2$Si$_3$O$_{12}$ pyrope. An ab initio study with the CRYSTAL code'',
J. Phys. Chem. B 109, 6146-6152 (2005).

R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V.R. Saunders, C.M. Zicovich-Wilson, ``CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals'',
Z. Kristallogr. 220, 571-573 (2005).

A.M. Ferrari, ``Tetragonal strain in MgO thin films supported at the Ag(100) surface: a periodic ab initio study'',
Chem. Phys. Letters 584, 269-277 (2005).

S. Tosoni, F. Pascale, P. Ugliengo, R. Orlando, V.R. Saunders, R. Dovesi, ``Quantum mechanical calculation of the OH vibrational frequency in crystalline solids'',
Mol. Phys. 103, 2549-2558 (2005).

P. Ugliengo, C. Busco, B. Civalleri, C. M. Zicovich-Wilson, ``Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code'',
Mol. Phys. 103, 2559-2571 (2005).

C. Pisani, G. Capecchi, S. Casassa, L. Maschio, ``Computational aspects of a local-MP2 treatment of electron correlation in periodic systems: SiC vs BeS'',
Mol. Phys. 103, 2527-2536 (2005).

Casassa S, Calatayud M, Doll K, Minot C, Pisani C, ``Proton ordered cubic and hexagonal periodic models of ordinary ice'',
Chem. Phys. Letters 409, 110-117 (2005).

Ferrari AM, Casassa S, Pisani C, ``Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study'',
Phys. Rev. B 71, 155404 (2005).

F. Pascale; M. Catti; A. Damin; R. Orlando; V.R. Saunders and R. Dovesi, ``Vibration Frequencies of Ca$_3$Fe$_2$Si$_3$O$_{12}$ Andradite: An ab-initio Study with the Crystal C'',
J. Phys. Chem. 109, 18522-18527 (2005).

M. Catti, Y. Noel, R. Dovesi, ``Theoretical study of sodium nitrite piezoelectricity and elasticity'',
J. Phys. Condens. Matter 17, 4833-4842 (2005).

Ferrari AM, Casassa S, Pisani C, Altieri S, Rota A, Valeri S, ``Polar and non-polar domain borders in MgO ultrathin films on Ag(001)'',
Surface Sci. 588, 160-166 (2005).

Agnoli S, Sambi M, Granozzi G, Schoiswohl J, Surnev S, Netzer FP, Ferrero M, Ferrari AM, Pisani C, ``Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100)'',
J. Phys. Chem. B 109, 17197-17204 (2005).

P. Labéguerie, F. Pascale, M. Merawa, C.M. Zicovich Wilson, N. Makhoukhi, R. Dovesi, ``Phononvibrational frequencies and elastic properties of solid SrFCl. An ab initio study'',
European Physical J 43, 453-461 (2005).

crystal development 2007-06-16