List of Publications (2004 - 1998)

======================    2004   ====================

F. Pascale, C.M. Zicovich-Wilson, F. Lopez Gejo, B. Civalleri, R. Orlando, R. Dovesi, ``The calculation of vibrational frequencies of crystalline compounds and its implementation in the crystal code'',
J. Comput. Chem. 25, 888-897 (2004).

A. Damin, F.X. Llabres i Xamena, C. Lamberti, B. Civalleri, C.M. Zicovich-Wilson,n A. Zecchina, ``Structural, electronic and vibrational properties of the titanosilicate ETS-10: an ab-initio periodic study'',
J. Phys. Chem. B 108, 1328-1336 (2004).

G. Croce, A. Arrais, E. Diana, B. Civalleri, D. Viterbo, M. Milanesio, ``The interpretation of the short range disorder in the Fluorene-TCNE crystal structure'',
Int. J. Mol. Sci. 5, 93-100 (2004).

M. Merawa, P. Labeguerie, P. Ugliengo, K. Doll, R. Dovesi, ``The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study'',
Chem. Phys. Lett. 387, 453-459 (2004).

C. Pisani, M. Busso, F. Lopez-Gejo, S. Casassa, L. Maschio, ``Quasi-periodic ab initio models in materials science: the case of oxygen-deficient centers in optical fibers'',
Theor. Chem. Acc. 111, 246-254 (2004).

H. Jiang, R. Orlando, M.A. Blanco, R. Pandey, ``First-principle study of the electronic structure of PbF2 in the cubic, orthorhombic, and hexagonal phases'',
J. Phys. Condens. Matter 16, 3081-3088 (2004).

G. Fernandez-Cata, L.J. Alvarez, R. Dovesi, C.M. Zicovich-Wilson, ``Periodic ab-initio study of the electronic structure of alpha-AlO2O3 and AlN(w) surfaces based on localized Wannier functions'',
J. Phys. Chem 108, 7316-7322 (2004).

F. Pascale, P. Ugliengo, B. Civalleri, R. Orlando, P. D'Arco, R. Dovesi, ``The katoite hydrogarnet Si-free Ca3Al3([OH]4)3: a periodic Hartree-Fock and B3-LYP study'',
J. Chem. Phys. 121, 1005-1013 (2004).

Y. Noel, M. Catti, R. Dovesi R, ``Ab initio calculation of piezoelectric and ferroelectric properties of NaNO2'',
FERROELECTRICS 300, 139-145 (2004).

I. de P.R. Moreira, R. Dovesi, ``Periodic approach to the electronic structure and magnetic coupling in KCuF3, K2CuF4, and Sr2CuO2Cl2 low-dimensional magnetic systems'',
Int. J. Quantum Chem 99, 805-823 (2004).

M. Prencipe, F. Pascale, C.M. Zicovich-Wilson, V.R. Saunders, R. Orlando, R. Dovesi, ``The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation'',
Phys. Chem. Minerals 31, 559-564 (2004).

P. Ugliengo, F. Pascale, M. Merawa, P. Labéguerie, S. Tosoni, R. Dovesi, ``Infrared spectra of Hydrogen-bonded ionic crystals: Ab initio study of Mg(OH)2 and beta-Be(OH)2.'',
J. Phys. Chem. B 108, 1362-13637 (2004).

Pascale F, Tosoni S, Zicovich-Wilson C, Ugliengo P, Orlando R, Dovesi R, ``Vibrational spectrum of brucite, Mg(OH)(2): a periodic ab initio quantum mechanical calculation including OH anharmonicity'',
Chem. Phys. Lett. 396, 4-6 (2004).

C.M. Zicovich-Wilson, F. Pascale, C. Roetti, V.R. Saunders, R. Orlando, R. Dovesi, ``Calculation of vibration frequencies of alpha-quartz: the effect of hamiltonian and basis set'',
J. Comput. Chem. 25, 1873-1881 (2004).

A.M. Ferrari, ``Quenching of diamagnetic color centers at the MgO surface'',
Chem. Phys. Lett. 386, 70-75 (2004).

M. Alfredsson, G.D. Price, C.R.A. Catlow, S.C. Parker, R. Orlando, J.P. Brodholt, ``Electronic structure of the antiferromagnetic B1-structured FeO'',
Phys. Rev. B 70, Art. n. 16511 (2004).

K. Doll, R. Dovesi, R. Orlando, ``Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions'',
Theor. Chem. Acc. 112, 394-402 (2004).

F. Corà, M. Alfredsson, G. Mallia, D.S. Middlemiss, W.C. Mackrodt, R. Dovesi, R. Orlando, The performance of hybrid density functionals in solid state chemistry, volume 113, 171-232. Springer-Verlag, Heidelberg (, 2004).

M. Rerat, R. Dovesi, ``Determination of the macroscopic electric susceptibilities  X from the microscopic (hyper)polarizabilities alpha, beta and gamma.'',
Lecture Series on Computer and Computational Sciences 1, 1-3 (2004).

A.M. Ferrari, ``Interface geometry of Ag thin films supported at the MgO(100) surface: an ab-initio periodic study'',
Chem. Phys. Letters 386, 541-547 (2004).

V. Bolis, A. Barbaglia, M. Broyer, C. Busco, B. Civalleri, P. Ugliengo, ``Entrapping molecules in zeolites nanocavities: a thermodynamic and ab-initio study'',
Origins of Life and Evolution of the Biosphere 34, 69-77 (2004).

=======================    2003   =====================

M. Merawa, M. Llunell, R. Orlando, M. Gelize-Duvignau, R. Dovesi, ``Structural, electronic and elastic properties of some fluoride crystals: an ab initio study'',
Chem. Phys. Letters 368, 7-11 (2003).

C. Pisani, ``Local techniques for the ab-initio quantum-mechanical descriptions of the chemical properties of crystalline materials'',
J. Molec. Struc. THEOCHEM 621, 141-147 (2003).

C. Pisani, Molecular Crystals, in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson, volume 3, 329-338. Wiley, Chichester (2003).

C. Pisani, Molecules at crystalline surfaces and in crystal cages, in Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson, volume 3, 339-355. Wiley, Chichester (2003).

I. Baraille, M. Loudet, S. Lacombe, H. Cardy, C. Pisani, ``Chemisorption of HSi(OH)3 on silica surfaces: an ab initio periodic study'',
J. Molec. Struc. THEOCHEM 620, 291-300 (2003).

F. Lopez-Gejo, M. Busso, C. Pisani, ``Quantum mechanical ab initio study of mixed SiO2-GeO2 crystal as reference models for Ge-doped silica glasses'',
J. Phys. Chem. B 107, 2944-2952 (2003).

I. de P.R. Moreira, R. Dovesi, ``Ab initio periodic approach to electronic structure and magnetic exchange in A2CuO2X2 (A=Ca, Sr and X=F, Cl) High-Tc superconductor parent compounds'',
Phys. Rev. B 67, 134513 (2003).

C. Darrigan, M. Rerat, G. Mallia, R. Dovesi, ``Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems'',
J. Comp. Chem. 24, 1305-1312 (2003).

M.Merawa, B. Civalleri, P. Ugliengo, Y. Noel and A. Lichanot, ``Structural, electronic and vibrational properties of solid Sr(OH)2, calculated with different hamiltonians'',
J. Chem. Phys. 119, 1045-1052 (2003).

G. Mallia, R. Orlando, M. Llunell and R. Dovesi, On the performance of various Hamiltonians in the study of crystalline compounds. The case of open shell systems., in Computational Materials Science, edited by CRA Catlow, E. Kotomin, volume 187, 102-122. NATO Science Series III (, 2003).

M. Catti, Y. Noel, R. Dovesi, ``Full piezoelectric tensor of wurtzite and zinc blende ZnO and ZnS by first-principles calculations'',
J. Phys. Chem. Solids 64, 2183-2190 (2003).

A. Bert, M. Llunell, R. Dovesi, C.M. Zicovich-Wilson, ``Electronic structure characterization of six semiconductors through their localized Wannier functions'',
Phys. Chem. Chem. Phys. 23, 5319-5325 (2003).

B. Civalleri, A.M. Ferrari, M. Llunell, R. Orlando, M. Merawa, P. Ugliengo, ``Cation selectivity in alkali-exchanged chabazite: an ab-initio periodic study'',
Chem. Mater. 15, 3996-4004 (2003).

V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, M. Llunell,
CRYSTAL03 User's Manual,
Università di Torino (Torino, 2003).

F. Corà, C.R.A. Catlow, B. Civalleri, R. Orlando, ``Acid strength of low-valence dopant ions in microporous zeolites and AlPOs'',
J. Phys. Chem. B 107, 11866-11870 (2003).

=======================    2002 => 1998  ======================

Y. Noel, C.M. Zicovich-Wilson, B. Civalleri, Ph. D'Arco, R. Dovesi, ``Polarization properties of ZnO and BeO: an ab-initio study through the Berry phase and Wannier functions approaches'',
Phys. Rev. B 64, 014111 (2002).

C.M. Zicovich-Wilson, A. Bert, C. Roetti, R. Dovesi and V.R. Saunders, ``Characterization of the electronic structure of crystalline compounds through their Wannier functions'',
J. Chem. Phys. 116, 1120-1127 (2002).

M. Busso, S. Casassa, C. Pisani and V.B. Sulimov, ``Ab-initio simulation of the oxygen vacancy instability in pure and Ge-doped $\alpha$ quartz.'',
Modelling Simul. Mater. Sci. Eng. 10, 21-33 (2002).

Ph. Baranek, R. Dovesi, ``Ab initio approach to the ferroelectric properties of ABO3 perovskites: the case of KNbO3'',
Ferroelectrics 268, 155-162 (2002).

F. Pascale, P. Ugliengo, B. Civalleri, R. Orlando, Ph. D'Arco, R. Dovesi, ``Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP'',
J. Chem. Phys. 121, 1005-1013 (2002).

C. Giovanardi, A. Di Bona, T. S. Moia, S. Valeri, C. Pisani, M. Sgroi, M. Busso, ``Experimental and theoretical study of the MgO/Ag(001) interface'',
Surface Sci. Lett. 505C, 5337-5346 (2002).

S. Casassa and C. Pisani, ``Interaction of HOCl with a chlorinated ice surface to produce molecular chlorine: an ab-initio study.'',
J. Chem. Phys. 116, 9856-9864 (2002).

M. Alfredsson, K. Hermansson and R. Dovesi, ``Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2'',
Phys. Chem. Chem. Phys. 4, 4204-4211 (2002).

S. Casassa, A.M. Ferrari, M. Busso, C. Pisani, ``Structural, electronic and magnetic properties of the NiO monolayer epitaxially grown on the (001) Ag surface: an ab-initio density functional study.'',
J. Phys. Chem. B 106, 12978-12985 (2002).

Y. Noel, M. Llunell, R. Orlando, Ph. D'Arco, R. Dovesi, ``Performance of various hamiltonians in the study of piezoelectric properties of crystalline compounds: the case of BeO and ZnO'',
Phys. Rev. B 66, 214107 (2002).

A. Damin, R. Dovesi, A. Zecchina, P. Ugliengo, ``CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study'',
Surface Sci. 479, 253-272 (2001).

Ph. Baranek, A. Lichanot, R. Orlando, R. Dovesi, ``Structural and vibrational properties of solid Mg(OH)2 and Ca(OH)2 - Performances of various hamiltonians'',
Chem. Phys. Letters 240, 362-369 (2001).

G. Mallia, R. Orlando, C. Roetti, P. Ugliengo, R. Dovesi, ``F center in LiF: a quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron and the vacancy and its first seven neighbors'',
Phys. Rev. B 63, 235102 (2001).

A. D'Ercole, A.M. Ferrari, C. Pisani, ``On the role of electrostatics in the heterolytic splitting of covalent bonds at defective oxide surfaces'',
J. Chem. Phys. 115, 509-518 (2001).
non in lista.

A.M. Ferrari, R. Soave, A. D'Ercole, C. Pisani, E. Giamello, G. Pacchioni, ``Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface'',
Surface Sci. 479, 83-97 (2001).

Ph. Baranek, C.M. Zicovich-Wilson, C. Roetti, R. Orlando, R. Dovesi, ``Well localized Crystalline Orbitals as obtained from Bloch functions. The case of KNbO3'',
Phys. Rev. B 64, 125102 (2001).

B. Civalleri, Ph. D'Arco, R. Orlando, V.R. Saunders, R. Dovesi, ``Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code'',
Chem. Phys. Lett. 348, 131-138 (2001).

C.M. Zicovich-Wilson, R. Dovesi and V.R. Saunders, ``A general method to obtain well localized Wannier functions for composite energy bands in LCAO periodic calculations'',
J. Chem. Phys. 115, 9708-9718 (2001).

G. Pinarello, C. Pisani, A. D'Ercole, M. Chiesa, M.C. Paganini, E. Giamello, O. Diwald, ``O3 radical ions on MgO as a tool to unravel structure and location of ionic vacancies at the surface of oxides. A coupled experimental and theoretical investigation.'',
Surface Sci. 491, 95-110 (2001).

M. Sgroi, C. Pisani and M. Busso, ``Ab initio density functional simulation of structural and electronic properties of MgO ultra-thin adlayers on the (001) Ag surface.'',
Thin Solid Films 400, 64-70 (2001).

R. Dovesi, R. Orlando, C. Roetti and C. Pisani, ``The periodic Hartree-Fock method and its implementation in the CRYSTAL code'',
Phys. Status Solidi B 217, 63-88 (2000).

A. Lichanot, R. Orlando, G. Mallia, M. Merawa and R. Dovesi, ``VOH center in magnesium oxide: an ab initio supercell study'',
Chem. Phys. Lett. 318, 240-246 (2000).

P. Ugliengo, B. Civalleri, C.M. Zicovich-Wilson and R. Dovesi, ``H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach'',
Chem. Phys. Lett. 318, 247-255 (2000).

P. Reinhardt, I. de!P.R. Moreira, R. Dovesi, C. de Graaf and F. Illas, ``Detailed ab-initio analysis of the magnetic coupling in CuF2'',
Chem. Phys. Lett. 319, 625-630 (2000).

C. Pisani, R. Dovesi, C. Roetti, M. Causà, R. Orlando and S. Casassa, `` CRYSTAL and EMBED, two computational tools for the ab-initio study of the electronic properties of crystals'',
Int. J. Quantum Chem. 77, 1032-1048 (2000).

S. Casassa, ``Ab initio study of periodic ice surfaces containing HCl'',
Chem. Phys. Lett. 321, 1-7 (2000).

P. Baranek, G. Pinarello, C. Pisani and R. Dovesi, ``Ab-initio study of the cation vacancy at the surface and in the bulk MgO'',
Phys. Chem. Chem. Phys. 2, 3893-3901 (2000).

V. Sulimov, S. Casassa, C. Pisani, J. Garapon, B. Poumellec, ``Embedded cluster ab initio study of the neutral oxygen vacancy in quartz and cristobalite'',
Modelling Simul. Mater. Sci. Eng. 8, 763-773 (2000).

A. Lichanot, Ph. Baranek, M. Merawa, R. Orlando and R. Dovesi, ``VOH and VOD centers in alkaline-earth oxides: an ab initio supercell study'',
Phys. Rev. B 62, 12812-12819 (2000).

I. de P.R. Moreira, R. Dovesi, C. Roetti, V.R. Saunders, R. Orlando, ``Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach'',
Phys. Rev. B 62, 7816-7823 (2000).

C. Pisani and A. D'Ercole, ``Electrostatic effects in the heterolytic dissociation of hydrogen at magnesium oxide'',
New Trends in Quantum Systems in Chemistry and Physics 2, 247-255 (2000).

C. Pisani, ``Software for quantum-mechanical simulation of the properties of crystalline materials: State of the art and prospects.'',
J. Mol. Struct. THEOCHEM 463, 125-137 (1999).

C.M. Zicovich-Wilson, R. Dovesi and A. Corma, ``Interaction of Ti-Zeolites with water. A periodic ab initio study'',
J. Phys. Chem. B 103, 988-994 (1999).

P. Reinhardt, M.P. Habas, R. Dovesi, I. de P.R. Moreira and F. Illas, ``On the magnetic coupling in the weak ferromagnet CuF2'',
Phys.Rev B 59, 1016-1023 (1999).

B. Civalleri, S. Casassa, E. Garrone, C. Pisani and P. Ugliengo, ``Quantum mechanical ab-initio characterization of a simple periodic model of the silica'',
J. Phys. Chem. 103, 2165-2171 (1999).

P. Ugliengo, B. Civalleri, R. Dovesi and C.M. Zicovich-Wilson, ``Periodic B3-LYP calculations of H-edingtonites both freee and interacting with acetylene'',
Phys. Chem. Chem. Phys 1, 545-553 (1999).

A. D'Ercole, E. Giamello, C. Pisani and L. Ojamae, ``Embedded-cluster study of hydrogen interaction with an oxygen vacancy at the MgO surface'',
J. Phys. Chem. 103, 3872-3876 (1999).

M. Catti, F. Freyria Fava, C. Zicovich and R. Dovesi, ``High-pressure decomposition of MCr2O4 spinels (M=Mg, Mn, Zn) by ab initio methods'',
Phys. Chem. Minerals 26, 389-395 (1999).

F. Illas, G. Pacchioni, A. Pelmenschikov, L.G.M. Pettersson, R. Dovesi, C. Pisani, K.M. Neyman, N. Rösch, ``Comment on "First principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)"'',
Chem. Phys. Letters 206, 202-204 (1999).

A. D'Ercole and C. Pisani, ``ab initio study of hydrogen dissociation at a surface divacancy on the (001) MgO surface'',
J. Chem. Phys. 111, 9743-9753 (1999).

R. Orlando, R. Dovesi, P. Ugliengo, C. Roetti and V.R. Saunders, ``A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program'',
Int. J. Inorg. Mater. 1, 147-155 (1999).

A. Chartier, P. D'Arco, R. Dovesi and V.R. Saunders, ``An ab initio Hartree-Fock investigation of the structural, electronic and magnetic properties of Mn3O4-Hausmannite'',
Phys. Rev. B 60, 14042-14048 (1999).

A. Lichanot, C. Larrieu, R. Orlando and R. Dovesi, ``Lithium trapped-hole centre in magnesium oxide. An ab-initio supercell study'',
J. Phys. Chem. Solids 59, 7-12 (1998).

D. Ayma, M. Rerat, R. Orlando, A. Lichanot, ``Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbid'',
Acta Cryst. A 54, 1019-1027 (1998).

C. Zicovich-Wilson and R. Dovesi, ``On the use of Symmetry Adapted Crystalline Orbitals in SCF-LCAO periodic calculations. I. The construction of the Symmetrized Orbitals'',
Int. J. Quantum Chem 67, 299-309 (1998).

C. Zicovich-Wilson and R. Dovesi, ``On the use of Symmetry Adapted Crystalline Orbitals in SCF-LCAO periodic calculations. II. Implementation of the Self-Consistent-Field scheme and examples'',
Int. J. Quantum Chem. 67, 311-320 (1998).

C. Zicovich-Wilson and R. Dovesi, ``Titanium containing zeolites. A periodic ab-initio Hartree Fock characterization'',
J. Phys. Chem. 102, 1411-1417 (1998).

G. Bussolin, S. Casassa, C. Pisani and P. Ugliengo, ``Ab Initio of HCl and HF interaction with crystalline ice. I. Physical adsorption'',
J. Chem. Phys. 108, 9516-9528 (1998).

N.M. Harrison, V.R. Saunders, R. Dovesi and W.C. Mackrodt, ``Transition metal materials: a first principles approach to the electronic structure of the insulating phase.'',
Phil. Trans. R. Soc. Lond. A 356, 75-88 (1998).

A. Lichanot, C. Larrieu, C. Zicovich-Wilson, C. Roetti, R. Orlando and R. Dovesi, ``Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. An ab initio supercell study'',
J. Phys. Chem. Solids 59, 1119-1124 (1998).

B. Civalleri, C.M. Zicovich-Wilson, P. Ugliengo, V.R. Saunders and R. Dovesi, ``A periodic ab-initio study of the structure and relative stability of silica polymorphs'',
Chem. Phys. Lett 292, 394-402 (1998).

M.P. Habas, R. Dovesi and A. Lichanot, ``B1-B2 phase transition in alkaline-earth oxides: a comparison of ab initio Hartree-Fock and density functional calculations'',
J. Phys. Cond. Matter 10, 6897-6909 (1998).

M. Braendle, J. Sauer, R. Dovesi and N.M. Harrison, ``Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum mechanical limit. Proton siting and ammonia adsorption in zeolite chabazite'',
J. Chem. Phys. 109, 10379-10389 (1998).

L. Ojamae and C. Pisani, ``Theoretical characterization of divacancies at the surface and in MgO bulk'',
J. Chem. Phys. 109, 10984-10995 (1998).

E. Heifets, Y.F. Zhukovskii, E.A. Kotomin, M. Causà, ``The adhesion nature of the Ag/MgO (100) interface: an ab initio study'',
Chem. Phys. Lett. 238, 395-401 (1998).

U. Lucia, M. Causà, ``The maximum entropy variation and the calculation of the lattice constant'',
Nuovo Cimento 20, 807-810 (1998).

K.H. Lee, M. Causà, S.S. Park, ``Ab initio Periodic Hartree-Fock calculations for interpretation of the scanning tunneling microscope (STM) images of graphite'',
J. Phys. Chem. B 102, 6020-6024 (1998).

I. Baraille, C. Pouchan, M. Causà, F. Marinelli, ``Comparison between Hartree-Fock and Kohn-Sham eletronic and structural properties for exagonal-close-packed magnesium'',
J. Phys. Cond. Matter 10, 10969-10977 (1998).

V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N. M. Harrison, R. Orlando and C.M. Zicovich-Wilson,
CRYSTAL98 User's Manual,
Università di Torino (Torino,1998).