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Bibliography

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125: V.M. Bermudez, ``Theoretical study of the electronic structure of the SiN(0001) surface'',
Surface Sci. 579, 11-20 (2005).
126: Paszkowicz W, Minikayev R, Piszora P, Knapp M, Bahtz C, Recio JM, Marques M, Mori-Sanchez P, Gerward L, Jiang JZ, ``Thermal expansion of spinel-type SiN'',
Phys. Rev. B 69, art no 052103 (2004).
127: I. de P.R. Moreira, R. Dovesi, ``Periodic approach to the electronic structure and magnetic coupling in KCuF, KCuF, and SrCuOCl low-dimensional magnetic systems'',
Int. J. Quantum Chem 99, 805-823 (2004).
128: Hess WP, German KAH, Bradley RA, McCarthy M, ``Laser ablation of sodium nitrate - NO desorption following excitation of the $\pi - \pi^*$ band of the nitrate anion'',
Applied Surface Sci. 96, 321-325 (1996).
129: McCarthy MI, Peterson KA, Hess WP, ``Electronic structure of sodium nitrate - investigations of laser-desorption mechanisms'',
J. Phys. Chem. 100, 6708-6714 (1996).
130: R. Dovesi, C. Pisani, C. Roetti and V.R. Saunders, ``Hartree-Fock study of polysulphur-nitride. I. The isolated infinite chain'',
J. Chem. Phys. 81, 2839-2844 (1984).
131: M. Causà, R. Dovesi, C. Pisani, C. Roetti and V.R. Saunders, ``Hartree-Fock study of polysulphur nitride. II. Three-dimensional structures and interchain interactions'',
J. Chem. Phys. 88, 3196-3203 (1988).
132: C. Gatti, V.R. Saunders and C. Roetti, ``Crystal field effects on the topological properties of the electron density in molecular crystals. The case of urea'',
J. Chem. Phys. 101, 10686-10696 (1994).
133: M.H. Palmer, J. A. Blair-Fish, ``Quadrupole coupling assignements in some H-bonded organic systems by ab-initio lattice calculations of electric field gradients'',
Z. Naturforsch. 49a, 146-154 (1994).
134: R. Weihrich, S. F. Matar, E. Betranhandy, V. Eyert, ``A model study for the breaking of N2 from CNx within DFT.'',
Solid State Sci. 5, 701-703 (2003).
135: T. Bredow, ``Theoretical investigation of nitrogen substitution in cubic zirconia'',
Phys. Rev. B 75, Art. N. 144102 (2007).
136: M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Electron charge density and electron momentum distribution in magnesium oxide'',
Acta Cryst. B 42, 247-253 (1986).
137: M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Electronic structure and stability of different crystal phases of magnesium oxide'',
Phys. Rev. B 33, 1308-1316 (1986).
138: M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Ab initio Hartree-Fock study of the MgO (001) surface'',
Surf. Sci. 175, 551-560 (1986).
139: M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Directional Compton profiles and autocorrelation function of magnesium oxide'',
Phys. Rev. B 34, 2939-2941 (1986).
140: R. Orlando, R. Dovesi, C. Roetti and V.R. Saunders, ``Convergence properties of the cluster model in the study of local perturbations in ionic systems. The case of bulk defects in MgO'',
Chem. Phys. Lett. 228, 225-232 (1994).
141: R. Nada, A.C. Hess and C. Pisani, ``Topological defects at the (001) surface of MgO: energetics and reactivity'',
Surf. Sci. 336, 353-361 (1995).
142: U. Birkenheuer, F. Corà, C. Pisani, I. Scorza and G. Perego, ``Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO'',
Surf. Sci. 373, 393-408 (1997).
143: R. Orlando, R. Millini, G. Perego and R. Dovesi, ``Catalytic properties of the F-centres at the magnesium oxide surface'',
J. Molec. Catal.A; Chem 119, 253-262 (1997).
144: Ph. D'Arco, G. Sandrone, R. Dovesi, E. Aprà and V.R. Saunders, ``A quantum-mechanical study of the relative stability under pressure of MgSiO-ilmenite, MgSiO-perovskite, and MgO-periclase + SiO-stishovite assemblage'',
Chem. Phys. Minerals 21, 285-293 (1994).
145: C. Pisani, R. Dovesi, R. Nada and S. Tamiro, ``Ab initio Hartree-Fock perturbed-cluster treatment of local chemisorption. Isolated carbon monoxide on a periodic MgO (100) substrate'',
Surf. Sci 216, 489-504 (1989).
146: M. Catti, G. Valerio, R. Dovesi and M. Causà, ``Quantum-mechanical calculations of the solid-state equilibrium MgO + $\alpha$ -AlO $_3 \rightleftharpoons$ MgAlO (spinel) versus pressure'',
Phys. Rev. B 49, 14179-14187 (1994).
147: M.I. McCarthy and N.M. Harrison, ``Ab Initio determination of the bulk properties of MgO.'',
Phys. Rev. B 49, 8574-8582 (1994).
148: E. Heifets, E. A. Kotomin and R. Orlando, ``Periodic Hartree-Fock simulation of the Ag/MgO interface structure'',
J. Phys. Condens. Matter 8, 6577-6584 (1996).
149: 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).
150: K.D. Heath, W.C. Mackrodt, V.R. Saunders and M. Causà, ``Calculated enthalpies of mixing of MnO/MgO and NiO/MgO'',
J. Mater. Chem. 4, 825-829 (1994).
151: M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt, ``Localized electron behavior within band theory - A Hartree-Fock description of M Mg $_{1-x}$ O (M=Mn, Ni)'',
J. Phys. Cond. Matter 7, 6231-6239 (1995).
152: M.D. Towler, ``Ab Initio study of the surface and interfacial properties of layered MgO/NiO film.'',
Phys. Rev. B 52, 5375-5384 (1995).
153: M.D. Towler, N.M. Harrison and M.I. McCarthy, ``Ab initio study of the surface and interfacial properties of a layered MgO/NiO film'',
Phys. Rev. B 52, 5375-5384 (1995).
154: J.E. Jaffe, N.M. Harrison and A.C. Hess, ``Ab initio study of ZnO (1010) surface relaxation.'',
Phys. Rev. B 49, 11153-11158 (1994).
155: M. Causà, R. Dovesi, E. Kotomin and C. Pisani, ``MgO (110) surface and CO adsorption thereon. I. Clean (110) surface'',
J. Phys. C: Solid State Phys. 20, 4983-4990 (1987).
156: M. Causà, E. Kotomin, C. Pisani and C. Roetti, ``MgO (110) surface and CO adsorption thereon. II. CO adsorption'',
J. Phys. C: Solid State Phys. 20, 4991-4997 (1987).
157: R. Dovesi, R. Orlando, F. Ricca and C. Roetti, ``CO adsorption on MgO crystals: Hartree-Fock calculations for regular adlayers on a (001) lattice plane'',
Surf. Sci. 186, 267-278 (1987).
158: Y. Ferro, A. Allouche, F. Corà, C. Pisani and C. Girardet, ``Adsorption of NH $_{3}$ on MgO (100): a comparative study of ab initio and semi-classical calculations'',
Surf. Science 325, 139-150 (1995).
159: M. Causà, R. Dovesi, C. Roetti, E. Kotomin and V.R. Saunders, ``A periodic ab initio Hartree-Fock calculation on corundum'',
Chem. Phys. Letters 140, 120-123 (1987).
160: C. Pisani, M. Causà, R. Dovesi and C. Roetti, ``Hartree-Fock ab initio characterization of ionic crystal surfaces with a slab model. The (0001) face of $\alpha$ -AlO'',
Progr. in Surf. Sci 25, 119-137 (1987).
161: M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Ab initio characterization of the (0001) and (10 $\bar{1}$ 0) crystal faces of $\alpha$ - alumina'',
Surf. Sci 215, 259-271 (1988).
162: L. Salasco, R. Dovesi, R. Orlando, C. Pisani, M. Causà and V.R. Saunders, ``A Periodic ab initio extended basis set study of $\alpha$ -AlO'',
Mol. Phys. 72, 267-277 (1992).
163: R. Dovesi, C. Roetti, M. Causà and C. Pisani, Ab initio study of the periodic carbon monoxide adsorption on the basal plane of $\alpha$ - alumina, in Structure and Reactivity of Surfaces, edited by C. Morterra, A. Zecchina and G. Costa, 385-393, Elsevier Science, Amsterdam (1989).
164: McCarthy MI, Schenker GK, Scamehorn CA, Nicholas JB, ``Structure and dynamics of the water/MgO interface'',
J. Phys. Chem 100, 16989-16995 (1996).
165: McCarthy MI, Schenter GK, Chacon-Taylor MR, Rehr JJ, Brown GE, ``Prediction of extended x-ray absorption fine structure spectra from molecular interaction models: Na+(H2O)(n)-MgO(100) interface'',
Phys. Rev. B 56, 9925-9936 (1997).
166: Scamehorn CA, Harrison NM, McCarthy MI, ``Water chemistry on surface defect sites - Chemidissociation versus physisorption on MgO(001)'',
J. Chem. Phys. 98, 6387-6391 (1993).
167: R. Dovesi, C. Pisani, C. Roetti and B. Silvi, ``The electronic structure of $\alpha$ -quartz: a periodic Hartree-Fock calculation'',
J. Chem. Phys 86, 6967-6971 (1987).
168: R. Nada, C.R.A. Catlow, R. Dovesi and C. Pisani, ``An Ab-Initio Hartree-Fock Study of $\alpha$ -Quartz and Stishovite'',
Phys. and Chem. Minerals 17, 353-362 (1990).
169: B. Silvi, P. D'Arco and M. Causà, ``Periodic pseudopotential Hartree Fock study of the $\alpha$ -quartz structure of SiO $_{2}$ and GeO $_{2}$ '',
J. Chem. Phys. 93, 7225-7229 (1990).
170: B. Silvi, P. D'Arco, V.R. Saunders and R. Dovesi, ``Periodic Hartree-Fock study of minerals: tetracoordinate silica polymorphs'',
Phys. Chem. Minerals 17, 674-680 (1991).
171: F. Corà and C. Pisani, ``A quantum-mechanical ab-initio simulation of neutral and charged point defects in alpha-quartz'',
Modelling. Simul. Mater. Sci. Eng. 2, 965-974 (1994).
172: V.B. Sulimov, C. Pisani, F. Corà and V.O. Sokolov, ``Isolated and embedded cluster modelling of the oxygen vacancy in $\alpha$ -quartz'',
Comp. Phys. Comm. 90, 511-514 (1994).
173: W.C. Mackrodt, N.M Harrison, V.R. Saunders, N.L.Allan, M.D. Towler, E. Aprà and R. Dovesi, ``Ab initio Hartree-Fock calculations of CaO, VO, MnO and NiO'',
Philos. Magaz. A 68, 653-666 (1993).
174: 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).
175: A. Fahmi, C. Minot, B. Silvi and M. Causà, ``Theoretical analysis of the structures of titanium dioxide crystals'',
Phys. Rev. B 47, 11717-11724 (1993).
176: P. Reinhardt, B.A. Hess and M. Causà, ``Electronic and geometrical structure of bulk rutile studied with Hartree-Fock and Density Functional methods'',
Int. J. Quantum Chem. 58, 297-306 (1996).
177: M. Catti, G. Sandrone and R. Dovesi, ``Periodic Unrestricted Hartree-Fock study of corundum-like TiO and VO'',
Phys. Rev B 55, 16122-16131 (1997).
178: W.C. Mackrodt, H.J. Gotsis and N.L. Allan, ``First principles calculations of solute-hole interactions in the high T oxyfluoride superconductor Sr CuOF'',
Ber.Bunsenges. Phys. Chem. Chem. Phys. 101, 1242-1244 (1997).
179: E. Ruiz, S. Alvarez, P. Alemany, R.A. Evarestov, ``Electronic structure and properties of CuO'',
Phys. Rev B 56, 7189-7196 (1997).
180: P. Reinhardt, M. Causà, C.M. Marian and B.A. Heß, ``Adsorption of CO on TiO (110) studied by means of a cluster model surrounded with fitted multipoles in comparison to a periodic Ansatz'',
Phys. Rev. B 54, 14812-14820 (1996).
181: M. Catti, G. Sandrone, G. Valerio and R. Dovesi, ``Electronic, magnetic and crystal structure of CrO by theoretical methods'',
J. Phys. Chem. Solids 57, 1735-1741 (1996).
182: M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and E. Aprà, ``An ab initio Hartree-Fock study of MnO and NiO'',
Phys. Rev. B 50, 5041-5054 (1994).
183: F. Freyria Fava, I. Baraille, A. Lichanot, C. Larrieu and R. Dovesi, ``On the structural, electronic and magnetic properties of MnCrO spinel'',
J. Phys.: Cond. Matter 9, 10715-10724 (1997).
184: M. Catti, G. Valerio and R. Dovesi, ``Theoretical study of electronic, magnetic, and structural properties of $\alpha$ - FeO (hematite)'',
Phys. Rev. B 51, 7441-7450 (1995).
185: W.C. Mackrodt, F. Jollet and M. Gautier-Soyer, ``A first-principles Hartree-Fock interpretation of the X-ray oxygen K- edge spectrum of hematite (alpha-FeO'',
Phil. Mag B 79, 25-36 (1999).
186: P. Azavant, A. Lichanot, ``X-ray scattering factors of oxygen and sulfur ions: an ab-initio Hartree-Fock calculation'',
Acta Cryst. A 49, 91-97 (1993).
187: R. Pandey, J.E. Jaffe, N.M. Harrison, ``Ab initio study of high-pressure phase transition in GaN'',
J. Phys. Chem. Solids 55, 1357-1361 (1994).
188: J.M. Recio, M.A. Blanco, V. Luana, R. Pandey, L. Gerward, J.S. Olsen, ``Compressibility of the high-pressure rocksalt phase of ZnO'',
Phys. Rev B 58, 8949-8954 (1998).
189: R. Tappero and A. Lichanot, ``A comparative study of the electronic structure of alpha-MnS (alabandite) calculated at the Hartree-Fock and density functional levels of theory'',
Chem. Phys. 236, 97-105 (1998).
190: A. Zupan, I. Petek, M. Causà and R. Dovesi, ``Elastic constants, phase transition and electronic structure of strontium oxide (SrO): an ab initio Hartree-Fock study'',
Phys. Rev. B 48, 799-806 (1993).
191: R. Orlando, C. Pisani, C. Roetti and E. Stefanovich, ``Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide'',
Phys. Rev. B 45, 592-601 (1992).
192: R. Orlando, C. Pisani, E. Ruiz and P. Sautet, ``Ab-initio study of the bare and hydrated (001) surface of tetragonal zirconia'',
Surf. Sci. 275, 482-492 (1992).
193: R. Orlando, C. Pisani, C. Roetti and E. Stefanovich, Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide, In Defects in insulating materials, volume 1, 630-632, World Scientific, Schloß Nordkirchen, Germany (1992).
194: R.A. Evarestov, A.V. Leko, V.A. Veryazov, ``Hartree-Fock study of the chemical bonding in crystalline titanium oxides: TiO, TiO, TiO'',
Phys. Status Solidi R3, 203- (1997).
195: F. Corà, A. Patel, N. M. Harrison, R. Dovesi and C.R.A. Catlow, ``An ab-initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide, WO'',
J. Am Chem. Soc. 118, 12174-12182 (1996).
196: R. Dovesi, C. Pisani, C. Roetti, M. Causà and V.R. Saunders,
CRYSTAL88, An ab initio all-electron LCAO-Hartree-Fock program for periodic systems. QCPE Pgm N.577,
Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana (1989).
197: Ph. D'Arco, G. Sandrone, R. Dovesi, R. Orlando and V.R. Saunders, ``A quantum mechanical study of the perovskite structure type of MgSiO $_{3}$ '',
Phys. Chem. Minerals 20, 407-414 (1993).
198: R. Nada, C.R.A. Catlow, R. Dovesi and V.R. Saunders, ``An ab initio Hartree-Fock study of the ilmenite-structured MgSiO'',
Proc. Royal Soc. Lond. A 436, 499-509 (1992).
199: P. D'Arco, B. Silvi, C. Roetti and R. Orlando, ``Comparative study of spinel compounds: a pseudopotential periodic HF calculation of Mg $_{2}$ SiO $_{4}$ , Mg $_{2}$ GeO $_{4}$ , Al $_{2}$ MgO $_{4}$ and Ga $_{2}$ MgO $_{4}$ '',
J. Geophys. Res. 96, 6107-6112 (1991).
200: Ph. D'Arco, F. Freyria Fava, R. Dovesi and V.R. Saunders, ``Structural and electronic properties of MgAlSiO $_{12}$ pyrope garnet: an ab initio study'',
J. Phys.: Cond. Matter 8, 8815-8828 (1996).
201: S. Dall'Olio, R. Dovesi, R. Resta, ``Spontaneous polarization as a Berry phase of the Hartree-Fock wavefunction: The case of KNbO'',
Phys. Rev. B 56, 10105-10114 (1997).
202: F. Freyria Fava, Ph. D'Arco, R.Orlando and R.Dovesi, ``A quantum mechanical investigation of the electronic and magnetic properties of CaMnO perovskite'',
J. Phys.: Cond. Matter 9, 489-498 (1997).
203: C. Bluth and B. Paulus, ``Hydrogen bonding in infinite hydrogen fluoride and hydrogen chloride chains'',
Phys. Rev. B 74, Art n. 045122 (2006).
204: Evarestov RA, Smirnov VP, Usvyat DE, ``Chemical bonding in crystalline silver halides: Wannier-type atomic functions approach'',
Int. J. Quantum Chem. 96, 95-105 (2004).
205: M. Catti, A. Pavese, R. Dovesi, C. Roetti and M. Causà, ``Quantum-mechanical Hartree-Fock-SCF study of the elastic constants and chemical bonding of MgF (sellaite)'',
Phys. Rev. B 44, 3509-3517 (1991).
206: P. Azavant, A. Lichanot, M. Rerat and C. Pisani, ``A quantum mechanical calculation of the dynamic structure factors of magnesium difluoride'',
Int. J. Quantum. Chem. 58, 419-429 (1995).
207: M. Catti, R. Dovesi, A. Pavese and V. R. Saunders, ``Elastic constants and electronic structure of fluorite (CaF): an ab initio Hartree-Fock study'',
J. Phys.: Condens. Matter 3, 4151-4164 (1991).
208: Puchina AV, Puchin VE, Huisinga M, Bennewitz R, Reichling M, ``Theoretical modelling of steps and surface oxidation on CaF(111)'',
Surface Sci. 404, 687-691 (1998).
209: V.E. Puchin,A.V. Puchina, M. Huisinga, M .Reichling, ``Theoretical modeling of steps on the CaF (111) surface'',
J. Phys. Condensed Matter 13, 2081-2094 (2001).
210: M. Huisinga, V.E. Puchin, M. Reichling, ``Photoemission from pure and electron irradiated CaF'',
Nuc. Instr. Meth. B 141, 528-532 (1998).
211: Puchina AV, Puchin VE, Kotomin EA, Reichling M, ``Ab initio study of the F centers in CaF: Calculations of the optical absorption, diffusion and binding energies'',
Solid State Comm. 106, 285-288 (1998).
212: V.M. Bermudez, ``Ab-initio Hartree-Fock study of Mg $^{+2}$ as a substitutional impurity in CaF $_{2}$ '',
Solid State Comm. 118, 569-574 (2001).
213: 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).
214: Bermudez V.M., ``Hartree-Fock study of near-edge gap states in CaF with Na, Cl or Sr impurities'',
Comp. Mater. Sci 24, 501-512 (2002).
215: G. Valerio, M. Catti, R. Dovesi and R. Orlando, ``Ab initio study of antiferromagnetic rutile-type FeF'',
Phys. Rev. B 52, 2422-2427 (1995).
216: I. de P.R. Moreira, R. Dovesi, C. Roetti, V.R. Saunders, R. Orlando, ``Ab initio study of MF (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic UHF approach'',
Phys. Rev. B 62, 7816-7823 (2000).
217: P. Reinhardt, M.P. Habas, R. Dovesi, I. de P.R. Moreira and F. Illas, ``On the magnetic coupling in the weak ferromagnet CuF'',
Phys.Rev B 59, 1016-1023 (1999).
218: P. Reinhardt, I. de!P.R. Moreira, R. Dovesi, C. de Graaf and F. Illas, ``Detailed ab-initio analysis of the magnetic coupling in CuF'',
Chem. Phys. Lett. 319, 625-630 (2000).
219: M. Nizam, Y. Bouteiller, B. Silvi, C. Pisani, M. Causà and R. Dovesi, ``A theoretical investigation of electronic structure and some thermodynamical properties of $\beta$ -PbF'',
J. Phys. C: Solid State Phys. 21, 5351-5359 (1988).
220: R. Dovesi, F. Freyria Fava, C. Roetti and V.R. Saunders, ``Structural, electronic and magnetic properties of KMF (M = Mn, Fe, Co, Ni)'',
Faraday Discuss. 106, 173-187 (1997).
221: J.M. Ricart, R. Dovesi, C. Roetti and V.R. Saunders, ``The electronic and magnetic structure of KNiF perovskite'',
Phys. Rev. B 52, 2381-2389 (1995 (erratum ibid 55, 15942 (1997)).
222: M.D. Towler, R. Dovesi and V. R. Saunders, ``Magnetic interactions and the co-operative Jahn-Teller effect in KCuF'',
Phys. Rev. B 52, 10150-10159 (1995).
223: R. Dovesi, J.M. Ricart, V.R. Saunders and R. Orlando, ``Superexchange interaction in KNiF. An ab initio Hartree-Fock study'',
J. Phys.: Cond. Matter 7, 7997-8007 (1995).
224: M. Springborg, T. Asthalter and W. Weyrich, ``Electronic properties of the two rutiles TiO and VF: A comparative study'',
Ber. Bunsenges. Phys. Chem. Chem. Phys. 102, 1760-1771 (1998).
225: 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).
226: A. Wander, C. L. Bailey, S. Mukhopadhyay, B. G. Searle and N. M. Harrison, ``Ab initio studies of aluminium fluoride surfaces'',
J. Mater.Chem. 16, 1906-1910 (2006).
227: I. de P.R. Moreira, R. Dovesi, ``Ab initio periodic approach to electronic structure and magnetic exchange in A $_{2}$ CuOX $_{2}$ (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds'',
Phys. Rev. B 67, 134513 (2003).
228: Arrais A, Boccaleri E, Croce G, Milanesio M, Orlando R, Diana E, ``Synthesis, structural and spectroscopic study of the donor-acceptor complexes between fluorene and D-2h cyano molecular building blocks'',
CRYSTENGCOMM 5, 388-394 (2003).
229: 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 (110) surface'',
Surface Sci. 600, 305-317 (2006).
230: 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).
231: 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).
232: Erikson RL, Early LE, Hostetlet CJ, ``ENERGETICS, STRUCTURE, AND COMPRESSIBILITY OF NAF DETERMINED BY THE PERIODIC HARTREE-FOCK METHOD'',
J. Chem. Phys. 99, 336-344 (1993).
233: E. Aprà, M. Causà, M. Prencipe, R. Dovesi and V.R. Saunders, ``On the structural properties of NaCl. An ab initio study of the B1-B2 phase transition'',
J. Phys: Condens. Matter 5, 2969-2976 (1993).
234: Allouche A, ``Quantum ab initio study of acetylene adsorption on NaCl(100). 1. Topology and adsorption energy'',
Surf. Sci 374, 117-124 (1997).
235: E.A. Mikajlo, K.L. Nixon, M.J. Ford, ``Electron momentum spectroscopy and linear combination of atomic orbitals calculation of bulk NaO'',
J. Phys. Condens. Matter 15, 2155-2168 (2003).
236: E.A. Moore, C. Johnson, M. Mortimer,C. Wigglesworth, ``A comparison of ab initio cluster and periodic calculations of the electric field gradient at sodium in NaNO'',
Phys. Chem. Chem. Phys. 2, 1325-1331 (2000).
237: J.F.Sanz, C.M. Zicovich-Wilson, ``A periodic Hartree-Fock study of Na adsorption on the TiO (110) rutile surface'',
Chem. Phys. Letters 303, 111-116 (1999).
238: A. Allouche, ``Water adsorption on NaCl(100): a quantum ab-initio cluster calculation'',
Surf. Sci. 406, 279-293 (1998).
239: D.P. Taylor, W.P. Hess, M.I. McCarthy, ``Structure and energetics of the water/NaCl(100) interface'',
J. Phys. Chem. B 101, 7455-7463 (1997).
240: C. Johnson, E.A. Moore, M. Mortimer, ``An assignement of the Na MAS NMR spectrum of NaPO $_{10}$ . 6HO using a general ab initio method'',
Chem. Commun., 791-792 (2000).
241: Florent Réal, Valérie Vallet, Jean-Pierre Flament, and Joël Schamps, ``Ab initio study of a Bi $^{3+}$ impurity in CsNaYCl and YO: Comparison of perturbative and variational electron correlation methods'',
J. Chem. Phys. 125, art n. 174709 (2006).
242: 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).
243: 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'',
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