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Results: 1-13 |
Results: 13
Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project
Authors: Pillet, S Souhassou, M Lecomte, C Schwarz, K Blaha, P Rerat, M Lichanot, A Roversi, P
Citation: S. Pillet et al., Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project, ACT CRYST A, 57, 2001, pp. 290-303
Hartree-Fock and density functional calculations of the elastic constants of CaO
Authors: Marinelli, F Habas, MP Lichanot, A
Citation: F. Marinelli et al., Hartree-Fock and density functional calculations of the elastic constants of CaO, J PHYS CH S, 62(4), 2001, pp. 661-663
Structural and vibrational properties of solid Mg(OH)(2) and Ca(OH)(2) - performances of various hamiltonians
Authors: Baranek, P Lichanot, A Orlando, R Dovesi, R
Citation: P. Baranek et al., Structural and vibrational properties of solid Mg(OH)(2) and Ca(OH)(2) - performances of various hamiltonians, CHEM P LETT, 340(3-4), 2001, pp. 362-369
Electronic, magnetic structures and neutron diffraction in B-1 and B-3 phases of MnS: a density functional approach
Authors: Tappero, R Wolfers, P Lichanot, A
Citation: R. Tappero et al., Electronic, magnetic structures and neutron diffraction in B-1 and B-3 phases of MnS: a density functional approach, CHEM P LETT, 335(5-6), 2001, pp. 449-457
V-OH and V-OD centers in alkaline-earth oxides: An ab initio supercell study
Authors: Lichanot, A Baranek, P Merawa, M Orlando, R Dovesi, R
Citation: A. Lichanot et al., V-OH and V-OD centers in alkaline-earth oxides: An ab initio supercell study, PHYS REV B, 62(19), 2000, pp. 12812-12819
Hartree-Fock and density functional calculations of the elastic constants of the alkaline-earth oxides: comparison with experiment
Authors: Lichanot, A
Citation: A. Lichanot, Hartree-Fock and density functional calculations of the elastic constants of the alkaline-earth oxides: comparison with experiment, SOL ST COMM, 116(10), 2000, pp. 543-546
Ab initio calculations of elastic properties and electronic structure of calcium selenide
Authors: Marinelli, F Masri, P Lichanot, A
Citation: F. Marinelli et al., Ab initio calculations of elastic properties and electronic structure of calcium selenide, J PHYS CH S, 61(4), 2000, pp. 603-608
Comparison of elastic constants and electronic structures in the series ofthe alkaline-earth selenides: a quantum chemical approach
Authors: Marinelli, F Dupin, H Lichanot, A
Citation: F. Marinelli et al., Comparison of elastic constants and electronic structures in the series ofthe alkaline-earth selenides: a quantum chemical approach, J PHYS CH S, 61(10), 2000, pp. 1707-1715
V-OH center in magnesium oxide: an ab initio supercell study
Authors: Lichanot, A Orlando, R Mallia, G Merawa, M Dovesi, R
Citation: A. Lichanot et al., V-OH center in magnesium oxide: an ab initio supercell study, CHEM P LETT, 318(1-3), 2000, pp. 240-246
Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC
Authors: Ayma, D Lichanot, A Rerat, M
Citation: D. Ayma et al., Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC, J PHYS CH B, 103(26), 1999, pp. 5441-5445
Comparison of Hartree-Fock and density functional theory structure factorsand charge density in diamond, silicon and germanium
Authors: Pere, J Gelize-Duvignau, M Lichanot, A
Citation: J. Pere et al., Comparison of Hartree-Fock and density functional theory structure factorsand charge density in diamond, silicon and germanium, J PHYS-COND, 11(30), 1999, pp. 5827-5843
Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. Anab initio supercell study (vol 59, pg 1119, 1998)
Authors: Lichanot, A Larrieu, C Zicovich-Wilson, C Roetti, C Orlando, R Dovesi, R
Citation: A. Lichanot et al., Trapped-hole centres containing lithium and sodium in MgO, CaO and SrO. Anab initio supercell study (vol 59, pg 1119, 1998), J PHYS CH S, 60(6), 1999, pp. 855-855
Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide
Authors: Ayma, D Rerat, M Orlando, R Lichanot, A
Citation: D. Ayma et al., Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide, ACT CRYST A, 54, 1998, pp. 1019-1027
Risultati: 1-13 |