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Results: 1-10 |
Results: 10
Modeling alkali atoms deposition on TiO2 (110) surface
Authors: San Miguel, MA Calzado, CJ Sanz, JF
Citation: Ma. San Miguel et al., Modeling alkali atoms deposition on TiO2 (110) surface, J PHYS CH B, 105(9), 2001, pp. 1794-1798
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers, EUR PHY J B, 21(3), 2001, pp. 375-381
Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters - art. no. 214520
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Proposal of an extended t-J Hamiltonian for high-T-c cuprates from ab initio calculations on embedded clusters - art. no. 214520, PHYS REV B, 6321(21), 2001, pp. 4520
Excitation energy dedicated molecular orbitals. Method and applications tomagnetic systems
Authors: Calzado, CJ Malrieu, JP Cabrero, J Caballol, R
Citation: Cj. Calzado et al., Excitation energy dedicated molecular orbitals. Method and applications tomagnetic systems, J PHYS CH A, 104(49), 2000, pp. 11636-11643
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
Authors: Calzado, CJ Sanz, JF Malrieu, JP
Citation: Cj. Calzado et al., Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems, J CHEM PHYS, 112(11), 2000, pp. 5158-5167
DFT versus CI determination of the electron-transfer matrix element in some case examples
Authors: Sanz, JF Calzado, CJ Marquez, A
Citation: Jf. Sanz et al., DFT versus CI determination of the electron-transfer matrix element in some case examples, INT J QUANT, 76(3), 2000, pp. 458-463
Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems
Authors: Calzado, CJ Malrieu, JP
Citation: Cj. Calzado et Jp. Malrieu, Comparison between explicitly correlated and density functional theory calculations in mixed-valence model systems, CHEM P LETT, 317(3-5), 2000, pp. 404-413
Theoretical analysis of K adsorption on TiO2(110) rutile surface
Authors: Calzado, CJ San Miguel, MA Sanz, JF
Citation: Cj. Calzado et al., Theoretical analysis of K adsorption on TiO2(110) rutile surface, J PHYS CH B, 103(3), 1999, pp. 480-486
Local character of magnetic coupling in ionic solids
Authors: Moreira, IDR Illas, F Calzado, CJ Sanz, JF Malrieu, JP Ben Amor, N Maynau, D
Citation: Idr. Moreira et al., Local character of magnetic coupling in ionic solids, PHYS REV B, 59(10), 1999, pp. R6593-R6596
Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides
Authors: Calzado, CJ Sanz, JF Malrieu, JP Illas, F
Citation: Cj. Calzado et al., Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides, CHEM P LETT, 307(1-2), 1999, pp. 102-108
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