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Results: 1-25 | 26-38
Results: 1-25/38
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 LIQUID ALUMINUM-OXIDE
Authors: SANMIGUEL MA SANZ JF ALVAREZ LJ ODRIOZOLA JA
Citation: Ma. Sanmiguel et al., MOLECULAR-DYNAMICS SIMULATIONS OF LIQUID ALUMINUM-OXIDE, Physical review. B, Condensed matter, 58(5), 1998, pp. 2369-2371
MOLECULAR-DYNAMICS SIMULATIONS OF (NAO2)(X)(SIO2)(1-X) GLASSES - RELATION BETWEEN DISTRIBUTION AND DIFFUSIVE BEHAVIOR OF NA ATOMS
Authors: OVIEDO J SANZ JF
Citation: J. Oviedo et Jf. Sanz, MOLECULAR-DYNAMICS SIMULATIONS OF (NAO2)(X)(SIO2)(1-X) GLASSES - RELATION BETWEEN DISTRIBUTION AND DIFFUSIVE BEHAVIOR OF NA ATOMS, Physical review. B, Condensed matter, 58(14), 1998, pp. 9047-9053
MOLECULAR-DYNAMICS SIMULATIONS OF PREMELTING PROCESSES IN CR2O3
Authors: BARRERA MAS SANZ JF ALVAREZ LJ ODRIOZOLA JA
Citation: Mas. Barrera et al., MOLECULAR-DYNAMICS SIMULATIONS OF PREMELTING PROCESSES IN CR2O3, Physical review. B, Condensed matter, 58(10), 1998, pp. 6057-6062
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
AB-INITIO STUDY OF THE ADSORPTION OF ACETONE AND KETO-ENOL EQUILIBRIUM ON THE MGO(100) SURFACE
Authors: OVIEDO J SANZ JF
Citation: J. Oviedo et Jf. Sanz, AB-INITIO STUDY OF THE ADSORPTION OF ACETONE AND KETO-ENOL EQUILIBRIUM ON THE MGO(100) SURFACE, Surface science, 397(1-3), 1998, pp. 23-33
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
GEOMETRIC AND ELECTRONIC-STRUCTURE OF AMORPHOUS ALUMINOPHOSPHATES - AB-INITIO AND EXPERIMENTAL STUDIES
Authors: MARQUEZ AM OVIEDO J SANZ JF BENITEZ JJ ODRIOZOLA JA
Citation: Am. Marquez et al., GEOMETRIC AND ELECTRONIC-STRUCTURE OF AMORPHOUS ALUMINOPHOSPHATES - AB-INITIO AND EXPERIMENTAL STUDIES, JOURNAL OF PHYSICAL CHEMISTRY B, 101(46), 1997, pp. 9510-9516
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
STRUCTURE OF A MONONUCLEAR RHENIUM CATALYST SUPPORTED ON MGO - AN AB-INITIO STUDY
Authors: MARQUEZ AM SANZ JF
Citation: Am. Marquez et Jf. Sanz, STRUCTURE OF A MONONUCLEAR RHENIUM CATALYST SUPPORTED ON MGO - AN AB-INITIO STUDY, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 195-200
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
PARALLEL COMPUTATION OF 2ND DERIVATIVES OF RHF ENERGY ON DISTRIBUTED-MEMORY COMPUTERS
Authors: MARQUEZ AM OVIEDO J SANZ JF DUPUIS M
Citation: Am. Marquez et al., PARALLEL COMPUTATION OF 2ND DERIVATIVES OF RHF ENERGY ON DISTRIBUTED-MEMORY COMPUTERS, Journal of computational chemistry, 18(2), 1997, pp. 159-168
THE THERMOSTABILISING EFFECT OF LA DOPING ON GAMMA-AL2O3 - A MOLECULAR-DYNAMICS SIMULATION STUDY
Authors: ALVAREZ LJ JACOBS JP SANZ JF ODRIOZOLA JA
Citation: Lj. Alvarez et al., THE THERMOSTABILISING EFFECT OF LA DOPING ON GAMMA-AL2O3 - A MOLECULAR-DYNAMICS SIMULATION STUDY, Solid state ionics, 95(1-2), 1997, pp. 73-79
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
REACTIONS OF 5)(MU-DPPM)PD](MU-SC6F5))(4)CENTER-DOT-2O(C2H5)(2) - CRYSTAL-STRUCTURES OF THE COMPLEXES -SC6F5)(MU-DPPM)PD(SC6F5)]CENTER-DOT-1.4CH(2)CL(2) AND F5)(MU-DPPM)PD(PPH3)]SO3CF3-CENTER-DOT-2CH(2)CL(2) AND AB-INITIO MO CALCULATIONS ON THE MODEL SYSTEMS 2PCH2PH2)(MU-SH)PD(PH3)](-H2PCH2PH2)PD(PH3)](2+)() AND [(H3P)PD(MU)
Authors: USON R FORNIES J SANZ JF USON MA USON I HERRERO S
Citation: R. Uson et al., REACTIONS OF 5)(MU-DPPM)PD](MU-SC6F5))(4)CENTER-DOT-2O(C2H5)(2) - CRYSTAL-STRUCTURES OF THE COMPLEXES -SC6F5)(MU-DPPM)PD(SC6F5)]CENTER-DOT-1.4CH(2)CL(2) AND F5)(MU-DPPM)PD(PPH3)]SO3CF3-CENTER-DOT-2CH(2)CL(2) AND AB-INITIO MO CALCULATIONS ON THE MODEL SYSTEMS 2PCH2PH2)(MU-SH)PD(PH3)](-H2PCH2PH2)PD(PH3)](2+)() AND [(H3P)PD(MU), Inorganic chemistry, 36(9), 1997, pp. 1912-1922
MOLECULAR AND ELECTRONIC-STRUCTURE OF ZINC CARBYNE, HZNCH, AND ZINC STANNYNE, HZNSNH, FROM AB-INITIO CALCULATIONS
Authors: SANMIGUEL MA MARQUEZ A SANZ JF
Citation: Ma. Sanmiguel et al., MOLECULAR AND ELECTRONIC-STRUCTURE OF ZINC CARBYNE, HZNCH, AND ZINC STANNYNE, HZNSNH, FROM AB-INITIO CALCULATIONS, Journal of physical chemistry, 100(5), 1996, pp. 1600-1604
A THEORETICAL-STUDY OF ZNCH2 AND ZNSNH2 ELECTRONIC-STRUCTURE AND THE ZNCH2-HZNCH PHOTOLYTIC REARRANGEMENT
Authors: SANMIGUEL MA MARQUEZ A SANZ JF
Citation: Ma. Sanmiguel et al., A THEORETICAL-STUDY OF ZNCH2 AND ZNSNH2 ELECTRONIC-STRUCTURE AND THE ZNCH2-HZNCH PHOTOLYTIC REARRANGEMENT, Journal of the American Chemical Society, 118(2), 1996, pp. 429-436
A METHOD FOR INCLUDING ENVIRONMENT POLARIZATION EFFECTS IN AB-INITIO CLUSTER EMBEDDED CALCULATIONS - APPLICATION TO THE WATER DEPROTONATIONOVER AN IDEAL AL-MGO SURFACE
Authors: MEJIAS JA OVIEDO J SANZ JF
Citation: Ja. Mejias et al., A METHOD FOR INCLUDING ENVIRONMENT POLARIZATION EFFECTS IN AB-INITIO CLUSTER EMBEDDED CALCULATIONS - APPLICATION TO THE WATER DEPROTONATIONOVER AN IDEAL AL-MGO SURFACE, Chemical physics, 191(1-3), 1995, pp. 133-139
ON MODELING THE INTERACTION OF CO ON THE MGO(100) SURFACE
Authors: MEJIAS JA MARQUEZ AM SANZ JF FERNANDEZGARCIA M RICART JM SOUSA C ILLAS F
Citation: Ja. Mejias et al., ON MODELING THE INTERACTION OF CO ON THE MGO(100) SURFACE, Surface science, 327(1-2), 1995, pp. 59-73
MICROPORE FORMATION MECHANISMS IN GAMMA-AL2O3
Authors: ALVAREZ LJ LEON LE SANZ JF CAPITAN MJ ODRIOZOLA JA
Citation: Lj. Alvarez et al., MICROPORE FORMATION MECHANISMS IN GAMMA-AL2O3, Surface science, 322(1-3), 1995, pp. 185-192
COMPUTER-SIMULATION OF GAMMA-AL2O3 MICROCRYSTAL
Authors: ALVAREZ LJ LEON LE SANZ JF CAPITAN MJ ODRIOZOLA JA
Citation: Lj. Alvarez et al., COMPUTER-SIMULATION OF GAMMA-AL2O3 MICROCRYSTAL, Journal of physical chemistry, 99(51), 1995, pp. 17872-17876
Risultati: 1-25 | 26-38