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Results: 1-10 |
Results: 10
PHYSICAL FACTORS GOVERNING THE AMPLITUDE OF THE ELECTRON-TRANSFER INTEGRAL IN MIXED-VALENCE COMPOUNDS
Authors: CALZADO CJ MALRIEU JP SANZ JF
Citation: Cj. Calzado et al., PHYSICAL FACTORS GOVERNING THE AMPLITUDE OF THE ELECTRON-TRANSFER INTEGRAL IN MIXED-VALENCE COMPOUNDS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(21), 1998, pp. 3659-3667
MOLECULAR-DYNAMICS SIMULATIONS OF NA DEPOSITION ON THE TIO2(110) SURFACE
Authors: SANMIGUEL MA CALZADO CJ SANZ JF
Citation: Ma. Sanmiguel et al., MOLECULAR-DYNAMICS SIMULATIONS OF NA DEPOSITION ON THE TIO2(110) SURFACE, Surface science, 409(1), 1998, pp. 92-100
MOLECULAR-DYNAMICS SIMULATIONS OF THE MGO(001) SURFACE HYDROXYLATION
Authors: OVIEDO J CALZADO CJ SANZ JF
Citation: J. Oviedo et al., MOLECULAR-DYNAMICS SIMULATIONS OF THE MGO(001) SURFACE HYDROXYLATION, The Journal of chemical physics, 108(10), 1998, pp. 4219-4225
FIRST PRINCIPLES STUDY OF NA ADSORPTION ON TIO2 (110) SURFACE
Authors: MIGUEL MAS CALZADO CJ SANZ JF
Citation: Mas. Miguel et al., FIRST PRINCIPLES STUDY OF NA ADSORPTION ON TIO2 (110) SURFACE, International journal of quantum chemistry, 70(2), 1998, pp. 351-357
THEORETICAL-MODELS FOR GAMMA-AL2O3 (110) SURFACE HYDROXYLATION - AN AB-INITIO EMBEDDED-CLUSTER STUDY
Authors: SANZ JF RABAA H POVEDA FM MARQUEZ AM CALZADO CJ
Citation: Jf. Sanz et al., THEORETICAL-MODELS FOR GAMMA-AL2O3 (110) SURFACE HYDROXYLATION - AN AB-INITIO EMBEDDED-CLUSTER STUDY, International journal of quantum chemistry, 70(2), 1998, pp. 359-365
AB-INITIO CALCULATIONS OF THE ELECTRON-TRANSFER MATRIX ELEMENT IN CU-I-CU-II MIXED-VALENCE COMPOUNDS
Authors: CALZADO CJ SANZ JF
Citation: Cj. Calzado et Jf. Sanz, AB-INITIO CALCULATIONS OF THE ELECTRON-TRANSFER MATRIX ELEMENT IN CU-I-CU-II MIXED-VALENCE COMPOUNDS, Journal of the American Chemical Society, 120(5), 1998, pp. 1051-1061
A THEORETICAL-STUDY OF THE NA-TIO2(001) RUTILE INTERACTION
Authors: CALZADO CJ OVIEDO J SANMIGUEL MA SANZ JF
Citation: Cj. Calzado et al., A THEORETICAL-STUDY OF THE NA-TIO2(001) RUTILE INTERACTION, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 135-142
DEDICATED MOLECULAR-ORBITALS FOR THE VARIATIONAL DETERMINATION OF THEELECTRON-TRANSFER MATRIX ELEMENT - METHOD AND APPLICATION TO A CU(I)-CU(II) MIXED-VALENCE COMPOUND
Authors: CALZADO CJ SANZ JF CASTELL O CABALLOL R
Citation: Cj. Calzado et al., DEDICATED MOLECULAR-ORBITALS FOR THE VARIATIONAL DETERMINATION OF THEELECTRON-TRANSFER MATRIX ELEMENT - METHOD AND APPLICATION TO A CU(I)-CU(II) MIXED-VALENCE COMPOUND, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(9), 1997, pp. 1716-1721
AB-INITIO CALCULATION OF THE ELECTRONIC COUPLING ELEMENT IN BIMETALLIC MODEL COMPOUNDS [M-L-M](-CH2-, -C-C- ELECTRON CORRELATION-EFFECTS AND DEPENDENCE ON THE BRIDGE NATURE(), M=BE, MG, ZN L=O, S, )
Authors: CALZADO CJ SANZ JF
Citation: Cj. Calzado et Jf. Sanz, AB-INITIO CALCULATION OF THE ELECTRONIC COUPLING ELEMENT IN BIMETALLIC MODEL COMPOUNDS [M-L-M](-CH2-, -C-C- ELECTRON CORRELATION-EFFECTS AND DEPENDENCE ON THE BRIDGE NATURE(), M=BE, MG, ZN L=O, S, ), Journal of molecular structure. Theochem, 390, 1997, pp. 61-65
AN AB-INITIO STUDY OF THE CH2O ADSORPTION ON THE MGO(100) SURFACE - EFFECTS OF REPLACING THE ACTIVE MG2+ ION BY DIFFERENT METALLIC CATIONS
Authors: OVIEDO J CALZADO CJ SANMIGUEL MA MARQUEZ A SANZ JF
Citation: J. Oviedo et al., AN AB-INITIO STUDY OF THE CH2O ADSORPTION ON THE MGO(100) SURFACE - EFFECTS OF REPLACING THE ACTIVE MG2+ ION BY DIFFERENT METALLIC CATIONS, Journal of molecular structure. Theochem, 390, 1997, pp. 177-181
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