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1
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1942451474
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Università di Torino (Torino)
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Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D'Arco, Ph.; Llunell, M.: CRYSTAL03 User's Manual, Università di Torino (Torino, 2003).
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(2003)
CRYSTAL03 User's Manual
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Saunders, V.R.1
Dovesi, R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Harrison, N.M.6
Doll, K.7
Civalleri, B.8
Bush, I.9
D'Arco, Ph.10
Llunell, M.11
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3
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84987098034
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Exact exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method
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Pisani, C.; Dovesi, R.: Exact exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method, Int. J. Quantum Chem. 17 (1980) 501-516.
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Int. J. Quantum Chem.
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, pp. 501-516
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Pisani, C.1
Dovesi, R.2
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4
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0038766888
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Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure
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art. 035504
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Catti, M.: Orthorhombic intermediate state in the zinc blende to rocksalt transformation path of SiC at high pressure. Phys. Rev. Lett. 87 (2001) art. 035504.
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Phys. Rev. Lett.
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Catti, M.1
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6
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0346614601
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Vitamin C at 120 K: Experimental and theoretical study of the charge density
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Milanesio, R.; Bianchi, P.; Ugliengo, P.; Roetti, C.; Viterbo, D.: Vitamin C at 120 K: experimental and theoretical study of the charge density. J. Mol. Structure THEOCHEM 419 (1997) 139-154.
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(1997)
J. Mol. Structure THEOCHEM
, vol.419
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Milanesio, R.1
Bianchi, P.2
Ugliengo, P.3
Roetti, C.4
Viterbo, D.5
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7
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0001317529
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Use of X-ray charge densities in the calculation of intermolecular interactions and lattice energies: Application to glycylglycine, dl-histidine, and dl-proline and comparison with theory
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Abramov, Y. A.; Volkov, A.; Wu, G.; Coppens, P.: Use of X-ray charge densities in the calculation of intermolecular interactions and lattice energies: Application to glycylglycine, dl-histidine, and dl-proline and comparison with theory. J. Phys. Chem. B104 (2000) 2183-2188.
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J. Phys. Chem.
, vol.B104
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Abramov, Y.A.1
Volkov, A.2
Wu, G.3
Coppens, P.4
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9
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0000941383
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B1-B2 phase transition in alkaline-earth oxides: A comparison of ab initio Hartree-Fock and density functional calculations
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Habas, M. P.; Dovesi, R.; Lichanot, A.: B1-B2 phase transition in alkaline-earth oxides: a comparison of ab initio Hartree-Fock and density functional calculations. J. Phys. Cond. Matter 10 (1998) 6897-6909.
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(1998)
J. Phys. Cond. Matter
, vol.10
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Habas, M.P.1
Dovesi, R.2
Lichanot, A.3
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10
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0013458025
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The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: A comparison of HF, DFT and hybrid functional treatments of exchange and correlation
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Wilson, N.; Muscat, J.: The calculation of structural, elastic and phase stability properties of minerals using first principles techniques: a comparison of HF, DFT and hybrid functional treatments of exchange and correlation. Mol. Simulat. 28 (2002) 903-915.
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Mol. Simulat.
, vol.28
, pp. 903-915
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Wilson, N.1
Muscat, J.2
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11
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0000599442
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A periodic ab-initio study of the structure and relative stability of silica polymorphs
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Civalleri, B.; Zicovich-Wilson, C. M.; Ugliengo, P.; Saunders, V. R.; Dovesi, R.: A periodic ab-initio study of the structure and relative stability of silica polymorphs. Chem. Phys. Lett. 292 (1998) 394-402.
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(1998)
Chem. Phys. Lett.
, vol.292
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Civalleri, B.1
Zicovich-Wilson, C.M.2
Ugliengo, P.3
Saunders, V.R.4
Dovesi, R.5
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12
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0038823768
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2 (A=Ca, Sr and X=F, Cl) high-T superconductor parent compounds
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2 (A=Ca, Sr and X=F, Cl) High-T superconductor parent compounds. Phys. Rev. B67 (2003) 134513.
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Phys. Rev.
, vol.B67
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Moreira, I.D.P.R.1
Dovesi, R.2
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14
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0000203611
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On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions
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Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Salasco, L.; Roetti, C.: On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions. Mol. Phys. 77 (1992) 629-665.
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(1992)
Mol. Phys.
, vol.77
, pp. 629-665
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Saunders, V.R.1
Freyria-Fava, C.2
Dovesi, R.3
Salasco, L.4
Roetti, C.5
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15
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0028539807
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On the electrostatic potential in linear periodic polymers
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Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Roetti, C.: On the electrostatic potential in linear periodic polymers. Comp. Phys. Comm. 84 (1993) 156-172.
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(1993)
Comp. Phys. Comm.
, vol.84
, pp. 156-172
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Saunders, V.R.1
Freyria-Fava, C.2
Dovesi, R.3
Roetti, C.4
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16
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0000217432
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On the use of symmetry adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals
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Zicovich-Wilson C.; Dovesi, R.: 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 (1998) 299-309.
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(1998)
Int. J. Quantum Chem.
, vol.67
, pp. 299-309
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Zicovich-Wilson, C.1
Dovesi, R.2
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17
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0000690510
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Extracting charge density distributions from diffraction data: A model study on urea
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deVries, R. Y.; Feil, D.; Tsirelson, V. G.: Extracting charge density distributions from diffraction data: a model study on urea. Acta Cryst. B56 (2000) 118-123.
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(2000)
Acta Cryst.
, vol.B56
, pp. 118-123
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DeVries, R.Y.1
Feil, D.2
Tsirelson, V.G.3
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20
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4243973112
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Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbid
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Ayma, D.; Rerat, M.; Orlando, R.; Lichanot, A.: Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbid. Acta Cryst. A54 (1998) 1019-1027.
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(1998)
Acta Cryst.
, vol.A54
, pp. 1019-1027
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Ayma, D.1
Rerat, M.2
Orlando, R.3
Lichanot, A.4
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21
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17244366802
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Analytical reconstruction of momentum density from directional Compton profiles
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Gillet, J. M.; Fluteaux, C.; Becker, P. J.: Analytical reconstruction of momentum density from directional Compton profiles. Phys. Rev. B60 (1999) 2345-2349.
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(1999)
Phys. Rev.
, vol.B60
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Gillet, J.M.1
Fluteaux, C.2
Becker, P.J.3
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23
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0142011690
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Full piezoelectric tensor of wurtzite and zinc blende ZnO and ZnS by first-principles calculations
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Catti, M.; Noel, Y.; Dovesi, R.: Full piezoelectric tensor of wurtzite and zinc blende ZnO and ZnS by first-principles calculations. J. Phys. Chem. Solids 64 (2003) 2183-2190.
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(2003)
J. Phys. Chem. Solids
, vol.64
, pp. 2183-2190
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Catti, M.1
Noel, Y.2
Dovesi, R.3
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25
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0037080915
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Characterization of the electronic structure of crystalline compounds through their Wannier functions
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Zicovich-Wilson, C. M.; Bert, A.; Roetti, C.; Dovesi, R.; Saunders, V. R.: Characterization of the electronic structure of crystalline compounds through their Wannier functions. J. Chem. Phys. 116 (2002) 1120-1127.
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J. Chem. Phys.
, vol.116
, pp. 1120-1127
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Zicovich-Wilson, C.M.1
Bert, A.2
Roetti, C.3
Dovesi, R.4
Saunders, V.R.5
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26
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0000189651
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Density-functionalthermochemistry. III the role of exact exchange
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Becke, A. D.: Density-functionalthermochemistry. III The role of exact exchange. J. Chem. Phys. 98 (1993) 5648.
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J. Chem. Phys.
, vol.98
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Becke, A.D.1
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27
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0035918453
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CO/MgO(001) at different CO coverages: A periodic ab initio Hartree-Fock and B3-LYP study
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Damin, A.; Dovesi, R.; Zecchina, A.; Ugliengo, P.: CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study. Surface Sci. 479 (2001) 253-272.
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Surface Sci.
, vol.479
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Damin, A.1
Dovesi, R.2
Zecchina, A.3
Ugliengo, P.4
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28
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0034906791
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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
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Mallia, G.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R.: 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. B63 (2001) 235102.
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Phys. Rev.
, vol.B63
, pp. 235102
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Mallia, G.1
Orlando, R.2
Roetti, C.3
Ugliengo, P.4
Dovesi, R.5
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29
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0038454619
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Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems
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Darrigan, C.; Rerat, M.; Mallia, G.; Dovesi, R.: Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. J. Comp. Chem. 24 (2003) 1305-1312.
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(2003)
J. Comp. Chem.
, vol.24
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Darrigan, C.1
Rerat, M.2
Mallia, G.3
Dovesi, R.4
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30
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11944252045
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Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions
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Doll, K.; Dovesi, R.; Orlando, R.: Analytical Hartree-Fock gradients with respect to the cell parameter for systems periodic in three dimensions. Theor. Chem. Ace. 112 (2004) 394-402.
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Theor. Chem. Ace.
, vol.112
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Doll, K.1
Dovesi, R.2
Orlando, R.3
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31
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1942454763
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The calculation of vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code
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Pascale, F.; Zicovich-Wilson, C. M.; Lopez Gejo, F.; Civalleri, B.; Orlando, R.; Dovesi, R.: The calculation of vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. J. Comput. Chem. 25 (2004) 888-897.
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(2004)
J. Comput. Chem.
, vol.25
, pp. 888-897
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Pascale, F.1
Zicovich-Wilson, C.M.2
Lopez Gejo, F.3
Civalleri, B.4
Orlando, R.5
Dovesi, R.6
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32
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22944484705
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A local correlation method fon non conducting crystals
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Pisani, C.; Busso, M.; Capecchi, G.; Casassa, S.; Dovesi, R.; Maschio, L.; Saunders, V. R.; Zicovich-Wilson, C. M.; Schütz, M.: A local correlation method fon non conducting crystals. J. Chem. Phys. 122 (2005) 094113.
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J. Chem. Phys.
, vol.122
, pp. 094113
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Pisani, C.1
Busso, M.2
Capecchi, G.3
Casassa, S.4
Dovesi, R.5
Maschio, L.6
Saunders, V.R.7
Zicovich-Wilson, C.M.8
Schütz, M.9
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