List of Publications (1971 - 1997)

1
R. Dovesi, E. Garrone and F. Ricca, ``Oscillatore armonico e Oscillatore di Morse nello Studio di Atomi Fisisorbiti su Solidi'',
Atti Accademia Scienze Torino 105, 831-xxx (1971).

2
R. Dovesi, C. Pisani and F. Ricca, ``Surf. relaxation effects in the adsorption of neon on xenon crystal'',
Trans. Faraday soc. 69, 79-xxx (1973).

3
R. Dovesi, C. Pisani and F. Ricca, ``Point defects in the adsorption of rare gas atoms on a xenon crystal'',
Trans. Faraday soc. 69, 1330-xxx (1973).

4
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Multipole Expansion of molecular charge distributions'',
Trans. Faraday soc. 70, 1381-xxx (1974).

5
C. Pisani, F. Ricca and R. Dovesi, ``Light hydrocarbon molecules adsorbed on graphite: equilibrium configuration and normal coordinate analysis'',
J. Appl. Phys. Suppl. 2, 2-xxx (1974).

6
L. Cerruti, G. Cucchiara and R. Dovesi, ``The role of parameterization in CNDO-CI method'',
Atti Accad. Sci. Torino 109, 427-xxx (1975).

7
L. Cerruti, G. Cucchiara and R. Dovesi, ``Convergence problems in CNDO/S method'',
Atti Accad. Sci. Torino 109, 393-xxx (1975).

8
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``LCAO-SCF crystalline orbital method for periodic systems'',
Chem. Phys. Lett. 39, 103-xxx (1976).

9
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Regular chemisorption of hydrogen on graphite in the crystalline orbital-NDO approximation'',
J. Chim. Phys. 65, 3075 (1976).

10
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Effects of substrate relaxation in regular chemisorption of hydrogen on graphite'',
Chem. Phys. Lett. 44, 104-xxx (1976).

11
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Regular Chemisorption of hydrogen on graphite in the CO-NDO approximation II'',
J. Chem. Phys. 65, 4116-xxx (1976).

12
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Regular phases of atomic hydrogen chemisorbed on graphite'',
Surf. Sci. 72, 140-156 (1978).

13
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Chemisorption of periodic overlayers of atomic nitrogen on graphite'',
Surf. Sci. 75, 316-326 (1978).

14
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Chemisorption of periodic overlayers of atomic nitrogen on graphite'',
Surf. Sci. 77, 409-415 (1978).

15
G. Cucchiara, R. Dovesi, F. Ricca and L. Cerruti, ``Singlet-singlet electron transition in isoelectronic monosubstituted benzenes. A Semiempirical study by a modified CNDO-CI method'',
J. Mol. Struct. 43, 61-74 (1978).

16
C. Pisani, R. Dovesi and P. Carosso, ``Moderately large embedded cluster approach to the study of local defects in solids. Vacancy and substitutional impurities in graphite'',
Phis. Rev. B 20, 5345-5357 (1979).

17
C. Pisani and R. Dovesi, ``Exact exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method'',
Int. J. Quantum Chem. 17, 501-516 (1980).

18
R. Dovesi, C. Pisani and C. Roetti, ``Exact exchange Hartree-Fock calculations for periodic systems. II. Results for graphite and hexagonal boron nitride'',
Int. J. Quantum Chem. 17, 517-529 (1980).

19
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Exact exchange Hartree-Fock calculations for periodic systems. III. Ground state properties of diamond'',
Phys. Rev. B 22, 5936-5944 (1980).

20
R. Dovesi, C. Pisani, C. Roetti and P. Dellarole, ``Exact exchange Hartree-Fock calculations for periodic systems. IV. Ground state properties of cubic boron nitride'',
Phys. Rev. B 24, 4170-4176 (1981).

21
R. Dovesi, M. Causà and G. Angonoa, ``Exact exchange Hartree-Fock calculations for periodic systems. V. Ground state properties of silicon'',
Phys. Rev. B 24, 4177-4183 (1981).

22
G. Angonoa, R. Dovesi, C. Pisani and C. Roetti, ``Exact exchange Hartree-Fock calculations for periodic systems. Directional Compton profiles of silicon in the impulse approximation'',
Philos. Mag. 44, 413-418 (1981).

23
M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Exact exchange Hartree-Fock calculations for periodic systems. Directional Compton profiles of aluminum'',
Philos. Mag. 44, 419-425 (1981).

24
R. Dovesi, C. Pisani and C. Roetti, ``Ab initio HF versus semiempirical results of chemisorption calculations of hydrogen on graphite'',
Chem. Phys. Lett. 81, 498-502 (1981).

25
R. Dovesi, C. Pisani and C. Roetti, ``Calculations of nickel band structure and adsorption on nickel thin films, using an extension of the CNDO formalism'',
Surf. Sci. 103, 482-495 (1981).

26
R. Dovesi, G. Angonoa and M. Causà, ``On the core expansion of metallic beryllium'',
Philos. Mag. 45, 601-606 (1982).

27
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Ab initio study of metallic beryllium'',
Phys. Rev. B 25, 3731-3739 (1982).

28
C. Pisani, ``An expansion technique for evaluating densities of states and related integrals'',
Phys. Stat. Sol. (b) 109, 353-360 (1982).

29
C. Pisani and P. Ugliengo, ``Special point schemes for evaluating the expansion coefficients of state densities into orthogonal functions'',
Phys. Stat. Sol. (b) 112, 251-259 (1982).

30
R. Dovesi, C. Pisani, F. Ricca and C. Roetti, ``Hartree-Fock investigation of the electron momentum distribution in metallic beryllium'',
Z. Phys. B 47, 19-26 (1982).

31
G. Angonoa, J. Koutecky and C. Pisani, ``Ab initio Hartree-Fock investigation of beryllium slabs'',
Surf. Sci. 121, 355-370 (1982).

32
C. Pisani, ``Different strategies of approach to the problem of local defects in crystals'',
J. Mol. Struc. 93, 35-48 (1983).

33
R. Dovesi, C. Pisani and C. Roetti, ``Limits and perspectives of the Hartree-Fock approximation in the study of metallic systems'',
Gazz. Chim. It. 113, 313-316 (1983).

34
C. Pisani, R. Dovesi and P. Ugliengo, ``Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes'',
Phys. Stat. Sol. (b) 116, 249-259 (1983).

35
C. Pisani, R. Dovesi and P. Ugliengo, ``Comparison of different approaches to the study of local defects in crystals. II. Substitutional impurities in the Tight-Binding approximation'',
Phys. Stat. Sol. (b) 116, 547-556 (1983).

36
P. Ugliengo and C. Pisani, ``Trigonometric series expansion of projected densities of states'',
Phys. Stat. Sol. (b) 115, K79-K81 (1983).

37
R. Dovesi, E. Ferrero, C. Pisani and C. Roetti, ``Ab initio study of the electron momentum distribution of metallic lithium'',
Z. Phys. B 51, 195-203 (1983).

38
R. Dovesi, C. Pisani, C. Roetti and V.R. Saunders, ``Treatment of Coulomb interactions in Hartree-Fock calculations of periodic systems'',
Phys. Rev. B 28, 5781-5792 (1983).

39
G. Angonoa, J. Koutecky , A.N. Ermoshkin and C. Pisani, ``Ab initio Hartree-Fock investigation of the interaction between hydrogen monolayers and beryllium slabs'',
Surf. Sci. 138, 51-74 (1984).

40
R. Dovesi, ``Ab initio Hartree-Fock approach to the study of polymers: application to polyacetylenes'',
Int. J. Quantum Chem. 26, 197-212 (1984).

41
R. Dovesi, E. Ermondi, E. Ferrero, C. Pisani and C. Roetti, ``Hartree-Fock study of lithium hydride with the use of a polarizable basis set'',
Phys. Rev. B 29, 3591-3600 (1984).

42
G. Angonoa, R. Dovesi, C. Pisani and C. Roetti, ``A new technique for the evaluation of densities of states in ab initio calculations of periodic systems'',
Phys. Stat. Sol. (b) 122, 211-219 (1984).

43
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).

44
R. Dovesi, C. Pisani, F. Ricca, C. Roetti and V.R. Saunders, ``Hartree-Fock study of crystalline lithium nitride'',
Phys. Rev. B 30, 972-979 (1984).

45
J.M. Ricart, F. Illas, R. Dovesi, C. Pisani and C. Roetti, ``MINDO/3 calculations for periodic systems'',
Chem. Phys. Lett. 108, 593-596 (1984).

46
C. Pisani and E. Marchese, ``Critical analysis and simplified formulation of the travelling cluster approximation for disordered systems'',
Phys. Stat. Sol. (b) 125, 721-733 (1984).

47
C. Pisani, ``Local electronic structures in disordered systems'',
Phys. Rev. B 30, 6841-6848 (1984).

48
R. Dovesi, C. Pisani, C. Roetti, J.M. Ricart and F. Illas, ``Periodic MINDO/3 study of the unreconstructed (111) surface of diamond and of hydrogen chemisorption thereon'',
Surf. Sci. 148, 225-236 (1984).

49
C. Pisani, ``The embedding problem in ordered and disordered systems'',
Philos. Mag. B 51, 89-99 (1985).

50
R. Dovesi, ``Ab initio Hartree-Fock extended basis set calculation of the electronic structure of crystalline lithium oxide'',
Solid State Comm. 54, 183-185 (1985).

51
C. Pisani, Trattamento teorico di fasi chemisorbite su superfici cristalline perfette, in Problemi e metodi di Scienza delle Superfici, edited by G. Del Re and N. Russo, Marra, Cosenza (1985).

52
M. Causà, R. Dovesi, C. Pisani and C. Roetti, ``Ab initio study of the autocorrelation function for lithium nitride'',
Phys. Rev. B 32, 1196-1202 (1985).

53
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).

54
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).

55
R. Dovesi, ``On the role of symmetry in the ab initio Hartree-Fock linear combination of atomic orbitals treatment of periodic systems'',
Int. J. Quantum Chem. 29, 1755-1774 (1986).

56
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).

57
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).

58
R. Dovesi, C. Pisani, C. Roetti and J.M. Ricart, ``Periodic MINDO/3 study of the reconstructed (111) surface of diamond'',
Surf. Sci. 185, 120-124 (1987).

59
M. Causà, R. Dovesi, C. Pisani , R. Colle and A. Fortunelli, ``Correlation correction to the Hartree-Fock total energy of solids'',
Phys. Rev. B 36, 891-897 (1987).

60
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).

61
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).

62
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).

63
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).

64
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).

65
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 $\alpha$-Al2O3'',
Progr. in Surf. Sci 25, 119-137 (1987).

66
C. Pisani, ``Hartree-Fock ab initio approaches for the solution of some solid state problems: state of the art and prospectives'',
Int. Rev. Phys. Chem. 6, 367-384 (1987).

67
C. Pisani and R. Dovesi, ``Problems and prospects in the ab-initio treatment of pure and defective crystals'',
Theor. Chim. Acta 72, 277-289 (1987).

68
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).

69
M. Causà, R. Colle, A. Fortunelli, R. Dovesi and C. Pisani, ``Correlation correction to the Hartree-Fock total energy of solids.II'',
Phys. Scripta 38, 194-198 (1988).

70
M. Causà, R. Dovesi, R. Orlando, C. Pisani and V.R. Saunders, ``Treatment of the exchange interactions in Hartree-Fock LCAO calculations of periodic systems'',
J. Phys. Chem. 92, 909-913 (1988).

71
M. Nizam, Y. Bouteiller, B. Silvi, C. Pisani, M. Causà and R. Dovesi, ``A theoretical investigation of electronic structure and some thermodynamical properties of $\beta$-PbF2'',
J. Phys. C: Solid State Phys. 21, 5351-5359 (1988).

72
B. Silvi and R. Dovesi, ``Periodic Hartree-Fock calculations involving core pseudopotentials'',
J. Mol. Struct. Theochem. 170, 19-26 (1988).

73
C. Pisani, R. Dovesi and C. Roetti,
Hartree-Fock ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, volume 48,
Springer Verlag, Heidelberg (1988).

74
C. Novero, A. Godone, E. Bava and M. Causà, ``Quadratic Zeeman corrections for metastable levels of Mg and Ca'',
Nuovo Cimento 10 D, 841-846 (1988).

75
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).

76
B. Silvi, M. Causà, R. Dovesi and C. Roetti, ``Non-empirical pseudopotentials in the HF-LCAO approach to crystalline solids. Comparison to all-electron results'',
Molec. Phys. 67, 891-901 (1989).

77
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).

78
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).

79
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).

80
C. Pisani, Basi teoriche ed applicazioni numeriche ``Proprietà elettroniche dei solidi cristallini: metodologia di trattamento e guida all'analisi dei risultati'', in Dispense della Scuola di Chimica Teorica, edited by R. Moccia and C. Pisani, 583-630, Polo Editoriale Chimico, Milano (1989).

81
R. Dovesi, Basi teoriche ed applicazioni numeriche ``Proprietà elettroniche dei solidi cristallini: applicazioni nell'ambito del formalismo HF-LCAO periodico'', in Dispense della Scuola di Chimica Teorica, edited by R. Moccia and C. Pisani, 631-661, Polo Editoriale Chimico, Milano (1989).

82
C. Pisani, R. Dovesi, R. Nada and L.N. Kantorovich, ``Ab initio Hartree-Fock perturbed-cluster treatment of local defects in crystals'',
J. Chem. Phys. 92, 7448-7460 (1990).

83
C. Pisani, E. Aprà, and M. Causà, ``Density matrix of crystalline systems. I. Long range behavior and related computational problems'',
Int. J. Quantum Chem. 38, 395-417 (1990).

84
C. Pisani, E. Aprà, M. Causà and R. Orlando, ``Density matrix of crystalline systems. II. The influence of structural and computational parameters'',
Int. J. Quantum Chem. 38, 419-433 (1990).

85
R. Orlando, R. Dovesi, C. Roetti and V.R. Saunders, ``Ab initio Hartree-Fock calculations of periodic compounds: application to semiconductors'',
J. Phys. Condens. Matter 2, 7769-7789 (1990).

86
R. Dovesi, M. Causà, R. Orlando, C. Roetti and V.R. Saunders, ``Ab initio approach to molecular crystals: a periodic Hartree-Fock study of crystalline urea'',
J. Chem. Phys. 92, 7402-7411 (1990).

87
A. Shluger, C. Pisani, C. Roetti and R. Orlando, ``Ab initio simulation of the interaction between ionic crystal surfaces and the atomic force microscope tip'',
J. Vac. Sci. Technol. A8, 3967-3972 (1990).

88
E. Kotomin, A. Shluger, M. Caus`, R. Dovesi and F. Ricca, ``The adsorption of SiO molecules on MgO surfaces as a model for the silicon lever atomic force microscope (AFM)'',
Surf. Sci. 232, 399-406 (1990).

89
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).

90
B. Silvi, P. D'Arco and M. Causà, ``Periodic pseudopotential Hartree Fock study of the $\alpha$-quartz structure of SiO2 and GeO2'',
J. Chem. Phys. 93, 7225-7229 (1990).

91
M. Causà, R. Dovesi and F. Ricca, ``Ab initio Hartree-Fock investigation of the surface feature of LiH slabs of different thickness'',
Surf. Sci 237, 312-320 (1990).

92
M.C. Gennaro, S. Aime, E. Santucci, M. Causà and C. De Stefano, ``Complexes of diethylenetriaminepentaacetic acid as contrast agents in NMR imaging. Computer simulation of equilibria in human blood plasma'',
Analytica Chimica Acta 233, 85-100 (1990).

93
M. Causà, R. Dovesi and C. Roetti, ``Pseudopotential Hartree-Fock study of seventeen III-V and IV-IV semiconductors'',
Phys. Rev. B 43, 11937-11943 (1991).

94
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).

95
P. D'Arco, B. Silvi, C. Roetti and R. Orlando, ``Comparative study of spinel compounds: a pseudopotential periodic HF calculation of Mg2SiO4, Mg2GeO4, Al2MgO4 and Ga2MgO4'',
J. Geophys. Res. 96, 6107-6112 (1991).

96
L. Salasco, R. Dovesi, R. Orlando, C. Pisani, M. Causà and V.R. Saunders, ``A Periodic ab initio extended basis set study of $\alpha$-Al2O4'',
Mol. Phys. 72, 267-277 (1992).

97
M. Catti, R. Dovesi, A. Pavese and V. R. Saunders, ``Elastic constants and electronic structure of fluorite (CaF2): an ab initio Hartree-Fock study'',
J. Phys.: Condens. Matter 3, 4151-4164 (1991).

98
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 MgF2 (sellaite)'',
Phys. Rev. B 44, 3509-3517 (1991).

99
R. Dovesi, C. Roetti, C. Freyria Fava, M. Prencipe and V.R. Saunders, ``On the elastic properties of lithium, sodium an potassium oxide. An ab initio study'',
Chem. Phys. 156, 11-19 (1991).

100
C. Pisani, R. Orlando and R. Nada, ``Ab initio Hartree-Fock perturbed-cluster treatment of local defects in crystals: application to carbon impurities in silicon'',
Rev. Solid State Sci. 5, 177-196 (1991).

101
E. Aprà, E. Stefanovich, R. Dovesi and C. Roetti, ``An ab initio Hartree-Fock study of silver chloride'',
Chem. Phys. Lett. 186, 329-335 (1991).

102
A. Lichanot, M. Gelizé, C. Larrieu and C. Pisani, ``Hartree-Fock ab initio study of relaxation and electronic structure of lithium oxide slabs'',
J. Phys. Chem. Solids 52, 1155-1164 (1991).

103
C. Pisani, R. Dovesi and R. Orlando, ``Near-Hartree-Fock wave functions for solids: the case of crystalline silicon'',
Int. J. Quantum Chem. 42, 5-33 (1991).

104
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).

105
C. Pisani, R. Orlando and R. Nada, Ab initio embedded-cluster models of local defects in crystals, in Cluster models for surface and bulk phenomena, edited by G. Pacchioni, P.S. Bagus and F. Parmigiani, NATO ASI, volume B283, 515-532, Plenum Press, New York (1992).

106
R. Nada, C.R.A. Catlow, R. Dovesi and V.R. Saunders, ``An ab initio Hartree-Fock study of the ilmenite-structured MgSiO3'',
Proc. Royal Soc. Lond. A 436, 499-509 (1992).

107
C. Pisani, R. Orlando and F. Corà, ``On the problem of a suitable definition of the cluster in embedded-cluster treatments of defects in crystal'',
J. Chem. Phys. 97, 4195-4205 (1992).

108
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).

109
A. Lichanot, M. Chaillet, C. Larrieu, R. Dovesi and C. Pisani, ``Ab-initio Hartree-Fock study of solid beryllium oxide: structure and electronic properties'',
Chem. Phys. 164, 383-394 (1992).

110
T. Asthalter, W. Weyrich, A.H. Harker, A.B. Kunz, R. Orlando and C. Pisani, ``Comparison of quasi-Hartree-Fock wave-functions for lithium hydride'',
Solid State Comm. 83, 725-730 (1992).

111
N.M. Harrison, V.R. Saunders, E. Aprà, M. Causà and R. Dovesi, ``Correlation functional estimates of the dispersion interaction in semi-ionic compounds'',
J. Phys.: Condens. Matter 4, L261-L264 (1992).

112
R. Dovesi, C. Roetti and V.R. Saunders,
CRYSTAL92 User's Manual,
Università di Torino and SERC Daresbury Laboratory (1992).

113
V.R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco and C. Roetti, ``On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions'',
Mol. Phys. 77, 629-665 (1992).

114
M.B. Lepetit, E. Aprà, J.P. Malrieu and R. Dovesi, ``Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. One-dimensional infinite system: the lithium chain'',
Phys. Rev. B 46, 12974-12980 (1992).

115
R. Dovesi, C. Roetti, C. Freyria Fava, E. Aprà, V.R. Saunders and N.M. Harrison, ``Ab initio Hartree-Fock treatment of ionic and semi-ionic compounds: state of the art'',
Phil. Trans. R. Soc. Lond. A 341, 203-210 (1992).

116
R. Nada, C.R.A. Catlow, C. Pisani and R. Orlando, ``Ab initio Hartree-Fock perturbed-cluster study of neutral defects in LiF'',
Modelling. Simul. Mater. Sci. Eng. 1, 165-187 (1993).

117
M. Causà, R. Dovesi and F. Ricca, ``Regular adsorption of CO molecules on LiF (001)'',
Surf. Sci 280, 1-13 (1993).

118
C. Pisani, F. Corà, R. Orlando and R. Nada, ``Ab-initio perturbed-cluster study of carbon monoxide adsorption at a stepped LiF (001) surface'',
Surf. Sci. 282, 185-194 (1993).

119
E. Aprà, R. Dovesi, C. Freyria-Fava, C. Pisani, C. Roetti and V.R. Saunders, ``Ab initio Hartree-Fock modelling of zeolites: application to silico-chabazite'',
Modelling. Simul. Mater. Sci. Eng. 1, 297-306 (1993).

120
C. Pisani, ``Embedded-cluster techniques for the quantum-mechanical study of surface reactivity'',
J. Molec. Catal. 82, 229-252 (1993).

121
V.R. Saunders, C. Freyria-Fava, R. Dovesi and C. Roetti, ``On the electrostatic potential in linear periodic polymers'',
Comp. Phys. Comm. 84, 156-172 (1993).

122
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).

123
C. Freyria-Fava, R. Dovesi, V.R. Saunders, M. Leslie and C. Roetti, ``Ca and Be substitution in bulk MgO: ab initio Hartree-Fock and ionic model supercell calculation'',
J. Phys.: Cond. Matter 5, 4793-4804 (1993).

124
R. Nada, V.R. Saunders and C. Pisani, ``Supercell versus embedded-cluster simulation of a lithium vacancy in a lithium fluoride monolayer'',
Chem. Phys. 169, 297-303 (1993).

125
P. D'Arco, M. Causà, C. Roetti and B. Silvi, ``A periodic Hartree-Fock study of a weakly bonded layer structure: brucite Mg(OH)$_2$'',
Phys. Rev. B 47, 3522-3529 (1993).

126
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).

127
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).

128
E.H. Teunissen, C. Roetti, A.J.M. De Man, A.P.J. Jansen, R. Orlando, R.A. Van Santen and R. Dovesi, ``Proton transfer in zeolites: a comparison between cluster and periodic calculations'',
Modelling. Simul. Mater. Sci. Eng. 2, 921-932 (1994).

129
M. Causà and F. Ricca, ``La correlazione elettronica nella polarizzazione dell'ossido di carbonio'',
Atti Acc. Sc. Torino 127, 73-91 (1994).

130
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).

131
A. Lichanot, E. Aprà and R. Dovesi, ``Quantum mechanical Hartree-Fock study of the elastic properties of Li2S and Na2S'',
Phys. Stat. Sol. (b) 177, 157-163 (1993).

132
M. Catti,A. Pavese, R. Dovesi and V. R. Saunders, ``Static lattice and electron properties of MgCO3 (magnesite) calculated by ab initio periodic Hartree-Fock methods'',
Phys. Rev. B 47, 9189-9198 (1993).

133
M. Catti, A. Pavese, E. Aprà and C. Roetti, ``Quantum-mechanical Hartree-Fock study of calcite (CaCO3) at variable pressure, and comparison with magnesite (MgCO3)'',
Phys. Chem. Minerals 20, 104-110 (1993).

134
C. Pisani, F. Corà, R. Dovesi and R. Orlando, ``Embedded-cluster and super-cell treatment of charged defects in crystals'',
J. Elec. Spec. 96, 1-12 (1994).

135
L. Ojamäe, K. Hermansson, C. Pisani, M. Causà and C. Roetti, ``Structural, vibrational and electronic properties of a crystalline hydrate from ab initio Hartree-Fock calculations'',
Acta Cryst. B 50, 268-279 (1994).

136
L. Ojamäe, K. Hermansson, R. Dovesi, C. Roetti and V.R. Saunders, ``Mechanical and molecular properties of ice VIII from crystal-orbital ab initio calculations'',
J. Chem. Phys 100, 2128-2138 (1994).

137
P. Azavant, A. Lichanot, M. Rerat and C. Pisani, ``Ab initio Hartree-Fock study of lithium and sodium sulphides: electronic and scattering properties'',
Acta Cryst. B 50, 279-290 (1994).

138
I. Baraille, C. Pouchan, M. Causà and C. Pisani, ``An ab initio Hartree-Fock study of electronic and structural properties of MgH2'',
Chem. Phys. 179, 39-46 (1994).

139
Ph. D'Arco, G. Sandrone, R. Dovesi, R. Orlando and V.R. Saunders, ``A quantum mechanical study of the perovskite structure type of MgSiO3'',
Phys. Chem. Minerals 20, 407-414 (1993).

140
C. Pisani, F. Corà, R. Nada and R. Orlando, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. I. The EMBED program: general features'',
Comp. Phys. Comm. 82, 139-156 (1994).

141
C. Pisani, S. Casassa and F. Corà, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. II. The energy dependent coupling matrices'',
Comp. Phys. Comm. 82, 157-167 (1994).

142
C. Pisani, F. Corà, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. III. The use of local symmetry'',
Comp. Phys. Comm. 82, 168-178 (1994).

143
C. Pisani and F. Corà, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. IV. The cluster electro-chemical potential'',
Comp. Phys. Comm. 82, 179-186 (1994).

144
C. Pisani and F. Corà, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. V. The overlap correction in relaxation studies'',
Comp. Phys. Comm. 82, 187-192 (1994).

145
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).

146
C. Molteni, L. Miglio, L. Colombo and M. Causà, ``Transferable tight-binding potentials for molecular dynamics simulations in GaAs'',
Vuoto 22, 105-106 (1994).

147
M. Causà and A. Zupan, ``Density Functional LCAO calculation of periodic systems: a posteriori correction of the Hartree Fock energy of covalent and ionic crystals'',
Chem. Phys. Letters 220, 145-153 (1994).

148
M. Causà and F. Ricca, ``Madelung field and electron correlation in physisorption'',
Surf. Sci. 298, 251-258 (1993).

149
M. Catti, G. Valerio, R. Dovesi and M. Causà, ``Quantum-mechanical calculations of the solid-state equilibrium MgO + $\alpha$-Al2O3 MgAl2O4 (spinel) versus pressure'',
Phys. Rev. B 49, 14179-14187 (1994).

150
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).

151
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).

152
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).

153
Y. Ferro, A. Allouche, F. Corà, C. Pisani and C. Girardet, ``Adsorption of NH3 on MgO (100): a comparative study of ab initio and semi-classical calculations'',
Surf. Science 325, 139-150 (1995).

154
T. Ouazzani, A. Lichanot, C. Pisani and C. Roetti, ``Relaxation and electronic structure of surfaces in lithium sulphide: a Hartree-Fock ab initio approach'',
J. Phys. Chem. Solids 54, 1603-1611 (1993).

155
Ph. D'Arco, G. Sandrone, R. Dovesi, E. Aprà and V.R. Saunders, ``A quantum-mechanical study of the relative stability under pressure of MgSiO3-ilmenite, MgSiO3-perovskite, and MgO-periclase + SiO2-stishovite assemblage'',
Chem. Phys. Minerals 21, 285-293 (1994).

156
M. Causà and A. Zupan, ``Density Functional LCAO calculations for solids: comparisons between Hartree-Fock and Kohn-Sham structural properties'',
Int. J. Quantum Chem. QCS 28, 633-644 (1994).

157
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).

158
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).

159
R. Orlando, R. Dovesi, P. Azavant, N.M. Harrison and V.R. Saunders, ``A super-cell approach for the study of localized defects in solids: carbon substitution in bulk silicon'',
J. Phys.: Cond. Matter 6, 8573-8583 (1994).

160
A. Lichanot, A. Dargelos, C. Larrieu and R. Orlando, ``Electronic structure and phase transition in magnesium sulphide'',
Solid State Comm. 90, 189-193 (1994).

161
C. Pisani, ``Quantum-mechanical treatment of the energetics of local defects in crystals: a few answers and many open questions'',
Phase Trans. 52, 123-136 (1994).

162
R. Dovesi and R. Orlando, ``Convergence properties of the supercell approach in the study of local defects in solids'',
Phase Trans. 52, 151-167 (1994).

163
A. Zupan and M. Causà, ``Density Functional LCAO calculations for solids. Comparison among Hartree-Fock, DFT Local Density Approximation, and DFT Generalized Gradient Approximation structural properties'',
Int. J. Quantum Chem. 56, 337-344 (1995).

164
S. Casassa and C. Pisani, ``Atomic-hydrogen interaction with metallic lithium. An ab initio embedded-cluster study'',
Phys. Rev. B 51, 7805-7816 (1995).

165
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).

166
T. Ouazzani, A. Lichanot and C. Pisani, ``Effect of the quality of the atomic orbitals basis set about the relaxation and electronic structure of the (110) surface of lithium oxide'',
J. Phys. Chem. Sol. 56, 915-918 (1995).

167
M. Catti, G. Valerio and R. Dovesi, ``Theoretical study of electronic, magnetic, and structural properties of $\alpha$- Fe2O3 (hematite)'',
Phys. Rev. B 51, 7441-7450 (1995).

168
J.M. Ricart, R. Dovesi, C. Roetti and V.R. Saunders, ``The electronic and magnetic structure of KNiF3 perovskite'',
Phys. Rev. B 52, 2381-2389 (1995 (erratum ibid 55, 15942 (1997)).

169
E.H. Teunissen, A.P.J. Jansen, R.A. van Santen, R. Orlando and R. Dovesi, ``Adsorption energies of NH3 and NH3+ in zeolites corrected for the long-range electrostatic potential of the crystal'',
J. Chem. Phys. 101, 5865-5874 (1994).

170
R. Dovesi, J.M. Ricart, V.R. Saunders and R. Orlando, ``Superexchange interaction in K2NiF4. An ab initio Hartree-Fock study'',
J. Phys.: Cond. Matter 7, 7997-8007 (1995).

171
R. Orlando, P. Azavant, M.D. Towler, R. Dovesi and C. Roetti, ``Cluster and supercell calculations for carbon-doped silicon'',
J. Phys.: Cond. Matter 8, 1123-1133 (1996).

172
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).

173
M. Prencipe, A. Zupan, R. Dovesi, E. Aprà and V.R. Saunders, ``Ab initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl'',
Phys. Rev. B 51, 3391-3396 (1995).

174
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).

175
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).

176
C. Pisani and U. Birkenheuer, ``Embedded-cluster approach to the study of catalytic reactions in zeolite cavities'',
Int. J. Quantum. Chem. QCS 29, 221-234 (1995).

177
M.D. Towler, R. Dovesi and V. R. Saunders, ``Magnetic interactions and the co-operative Jahn-Teller effect in KCuF3'',
Phys. Rev. B 52, 10150-10159 (1995).

178
G. Valerio, M. Catti, R. Dovesi and R. Orlando, ``Ab initio study of antiferromagnetic rutile-type FeF2'',
Phys. Rev. B 52, 2422-2427 (1995).

179
M. Catti, G. Sandrone, G. Valerio and R. Dovesi, ``Electronic, magnetic and crystal structure of Cr2O3 by theoretical methods'',
J. Phys. Chem. Solids 57, 1735-1741 (1996).

180
F. Freyria Fava, Ph. D'Arco, R.Orlando and R.Dovesi, ``A quantum mechanical investigation of the electronic and magnetic properties of CaMnO3 perovskite'',
J. Phys.: Cond. Matter 9, 489-498 (1997).

181
C. Pisani and U. Birkenheuer, ``Hartree-Fock perturbed-cluster treatment of local defects in crystals. VI. Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals'',
Comp. Phys. Comm. 96, 152-166 (1996).

182
A. Lichanot, M. Merawa and M. Causà, ``Density Functional LCAO calculation of periodic systems. Effect of an ``a posteriori'' correction of the Hartree-Fock energy on physical properties of ionic sulfur compounds'',
Chem. Phys. Letters 246, 263-268 (1995).

183
R. Orlando, F. Corà, R. Millini, G. Perego and R. Dovesi, ``Hydrogen abstraction from methane by Li doped MgO: a periodic quantum mechanical study'',
J. Chem. Phys. 105, 8937-8943 (1996).

184
Ph. D'Arco, F. Freyria Fava, R. Dovesi and V.R. Saunders, ``Structural and electronic properties of Mg3Al2Si3O12 pyrope garnet: an ab initio study'',
J. Phys.: Cond. Matter 8, 8815-8828 (1996).

185
M.D. Towler, A. Zupan and M. Causà, ``Density Functional theory in periodic systems using Local Gaussian basis sets'',
Comp. Phys. Commun. 98, 181-205 (1996).

186
C. Pisani, S. Casassa and P. Ugliengo, ``Proton ordered ice structures at zero pressure: a quantum mechanical investigation'',
Chem. Phys. Lett. 253, 201-208 (1996).

187
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).

188
A. Zupan, J.P. Perdew, K. Burke and M. Causà, ``Density-gradient analysis for functional theory: application to atoms'',
Int. J. Quantum Chem. 61, 835-844 (1997).

189
R. Pandey, M. Causà, N.M. Harrison and M. Seel, ``The high pressure phase transition of silicon and gallium nitride: a comparative study of Hartree-Fock and Density Functionals calculations'',
J. Phys.: Cond. Matter. 8, 3993-4000 (1996).

190
S. Radice, M. Causà and G. Marchionni, ``Vibrational spectra and ab-initio calculation of hydrofluoropolyethers (HFPE)'',
J. Fluor. Chem. 88, 127-133 (1997).

191
A. Lichanot, M. Rerat and M. Causà, ``LCAO-LDA calculation of Compton profiles in hexagonal BN: Comparison with experiments.'',
J. Phys.: Cond. Matter 8, 10425-10434 (1996).

192
P. Reinhardt, M. Causà, C.M. Marian and B.A. Heß, ``Adsorption of CO on TiO2 (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).

193
D. Ayma, J.P. Campillo, M. Rerat and M. Causà, ``Parallel Computation of the dynamic polarizability and dielectric constant of the Carbon and Silicon cubic crystals'',
J. of Comp. Chem. 18, 1253-1263 (1997).

194
C. Pisani and S. Casassa, ``Energy estimates for local chemical processes in condensed matter'',
Molec. Engineering. 7, 231-244 (1997).

195
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).

196
C. Zicovich-Wilson and R. Dovesi, ``Periodic ab-initio study of the oxidizing sites in Ti-containing Zeolites'',
J. Molec. Catal. A: Chemical 119, 449-458 (1997).

197
M. Catti, G. Sandrone and R. Dovesi, ``Periodic Unrestricted Hartree-Fock study of corundum-like Ti2O3 and V2O3'',
Phys. Rev B 55, 16122-16131 (1997).

198
C. Pisani, U. Birkenheuer, F. Corà, R. Nada and S. Casassa,
EMBED96 User's Manual,
Università di Torino (1996).

199
R. Dovesi, V.R. Saunders, C. Roetti, M. Causà, N.M. Harrison, R. Orlando and E. Aprà,
CRYSTAL95 User's Manual,
Università di Torino (1996).

200
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, WO3'',
J. Am Chem. Soc. 118, 12174-12182 (1996).

201
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).

202
S. Casassa, P. Ugliengo and C. Pisani, ``Proton-ordered models of ordinary ice for quantum-mechanical studies'',
J. Chem. Phys. 106, 8030-8040 (1997).

203
C. Pisani,
Quantum-Mechanical Ab-Initio Calculation of the Properties of Crystalline Materials, Lecture Notes in Chemistry, volume 67,
Springer Verlag, Berlin (1996).

204
R. Dovesi, The language of band theory, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 31-46, Springer Verlag, Berlin (1996).

205
C. Pisani, Ab-initio approaches to the quantum-mechanical treatment of periodic systems, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 47-76, Springer Verlag, Berlin (1996).

206
M. Causà, Numerical integration in DF methods with LCAO, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 91-100, Springer Verlag, Berlin (1996).

207
E. Aprà, Hartree-Fock treatment of spin-polarized crystals, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 101-112, Springer Verlag, Berlin (1996).

208
C. Roetti, The CRYSTAL code, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 125-138, Springer Verlag, Berlin (1996).

209
R. Dovesi, Total energy and related properties, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 179-208, Springer Verlag, Berlin (1996).

210
C. Pisani, Loss of symmetry in crystals: surfaces and local defects, in Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani, Lecture Notes in Chemistry, volume 67, 227-244, Springer Verlag, Berlin (1996).

211
C. Zicovich-Wilson and R. Dovesi, ``On the structure and stability of Ti-Zeolites. A comparison of cluster and periodic ab initio calculations.'',
Nuovo Cimento 19, 1785-1790 (1997).

212
R. Dovesi, F. Freyria Fava, C. Roetti and V.R. Saunders, ``Structural, electronic and magnetic properties of KMF3 (M = Mn, Fe, Co, Ni)'',
Faraday Discuss. 106, 173-187 (1997).

213
F. Freyria Fava, I. Baraille, A. Lichanot, C. Larrieu and R. Dovesi, ``On the structural, electronic and magnetic properties of MnCr2O4 spinel'',
J. Phys.: Cond. Matter 9, 10715-10724 (1997).

214
F. Corà, A. Patel, N.M. Harrison, C. Roetti and C.R.A. Catlow, ``An ab-initio Hartree-Fock study of $\alpha$-MoO3'',
J. Mater. Chem. 7, 959-967 (1997).

215
C. Zicovich-Wilson, R. Dovesi, ``Periodic ab-initio study of silico-faujasite'',
Chem. Phys. Lett. 277, 227-233 (1997).

216
S. Dall'Olio, R. Dovesi, R. Resta, ``Spontaneous polarization as a Berry phase of the Hartree-Fock wavefunction: The case of KNbO3'',
Phys. Rev. B 56, 10105-10114 (1997).

217
E. Scorza, U. Birkenheuer and C. Pisani, ``The oxygen vacancy at the surface and in bulk MgO: an embedded-cluster study'',
J. Chem. Phys. 107, 9645-9659 (1997).

218
R. Pandey, P. Zapol and M. Causà, ``Theoretical study of nonpolar surfaces of aluminium nitride: Zinc blende (110) and wurzite (10$\bar{1}$0)'',
Phys. Rev. B 55, 16009-16012 (1997).

219
A. Lichanot and M. Causà, ``Compared electronic charge densities for the series of solids phosphide compounds: an ab-initio study'',
J. Phys. Cond. Matter 9, 3139-3149 (1997).

220
Milanesio, R. Bianchi, P. Ugliengo, C. Roetti and D. Viterbo, ``Vitamin C at 120 K: experimental and theoretical study of the charge density'',
J. Mol. Structure THEOCHEM 419, 139-154 (1997).