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2000

THEORETICAL PHYSICS AND CHEMISTRY: MODELLING AND SIMULATION OF MATERIALS

  1. Hydrogen interaction with dislocations in Si.
    Physical Review Letters, 84 (4), (2000), pp. 690-693.
    C. P. Ewels, S. Leoni, M. I. Heggie, P. Jemmer, E. Hernández, R.Jones and P. R. Briddon.
  • New metallic allotropes of planar and tubular carbon.
    Physical Review Letters, 84 (8), (2000), pp. 1716-1719.
    M. Terrones, E. Hernández, N. Grobert, J. C. Charlier and P. M. Ajayan.
  • New superhard phases for three-dimensional C60-based fullerites.

Physical Review Letters, 

      85 (11), (2000), pp. 2328-2331.E. Burgos, E. Halac, R. Weht, H. Bonadeo, E. Artacho and P. Ordejón.
    1. Comment on "Identifying molecular orientation of individual C60 on a Si(111)-(7x7) surface".

Physical Review Letters,

       85 (12), (2000), pp. 2653.J. I. Pascual, J. Gómez-Herrero, A. M. Baró, D. Sánchez-Portal, E. Artacho, P. Ordejón and J. M. Soler.
  • Absence of dc-Conductivity in l -DNA.

Physical Review Letters, 

      85 (23), (2000), pp. 4992-4995.P. J. De Pablo, F. Moreno-Herrero, J. Colchero, J. Gómez-Herrero, P. Herrero, A. M. Baró, P. Ordejón, J. M. Soler and E. Artacho.
  • Do thiols merely passive gold nanoclusters ?.

Physical Review Letters, 

      85 (24), (2000), pp. 5250-5251.L. Garzón, C. Rovira, K. Michaelian, M. R. Beltrán, P. Ordejón, J.Junquera, D. Sánchez-Portal, E. Artacho and J. M. Soler.
    1. Tight binding molecular dynamics studies of boron assisted nanotube growth.

Journal of Chemical Physics, 

      113 (9), (2000), pp. 3814-3821.E. Hernández, P. Ordejón, I. Boustani, A. Rubio and J. A. Alonso.
  • Retrieving interaction potentials from the topology of electron density distribution: The case of hydrogen bonds.

Journal of Chemical Physics, 

      113 (14), (2000), pp. 5686-5694.E. Espinosa, E. Molins.
  • Electronic structure of the superconducting layered ternary nitrides CaTaN2 and CaNbN2.

Physical Review B, 

      62 (3), (2000), pp. 1512-1515.J. M. Oliva, R. Weht, P. Ordejón, E. Canadell.
  • Metallic bonding and cluster structure.

Physical Review B, 

      61 (8), (2000), pp. 5771-5780.J. M. Soler, M. R. Beltrán, K. Michaelian, I. L. Garzón, P. Ordejón, D. Sánchez-Portal, E. Artacho.
    1. Theoretical study of the relative stability of structural phases in group-III nitrides at high pressures.

Physical Review B, 

      62 (24), (2000), pp. 16612-16623.J. Serrano, A. Rubio, E. Hernández, A. Muñoz and A. Mujica.
  • Systematic "ab initio" of the electronic and magnetic properties of different pure and mixed iron systems.

Physical Review B, 

      61 (20), (2000), pp. 13639-13646.J. Izquierdo, A. Vega, L. C. Balbás, D. Sánchez-Portal, J. Junquera, E. Artacho, J. M. Soler and P. Ordejón.
  • Electronic structure of monoclinic TeMo5O16: Prediction of semiconducting behavior.

Physical Review B, 

      62 (24), (2000), pp. 16430-16434.J. M. Oliva, P. Ordejón and E. Canadell.
  • Electronic structures of M21S8 (M = Nb, Zr) and (M,M’)21S8 (M, M’ = Hf, Ti; Nb, Ta) phases and reasons for variations in the metal site ocupations.

Inorganic Chemistry, 

      39 (19), (2000), pp. 4200-4205.M. Köckerling and E. Canadell.
  • Seeing molecular orbitals.

Chemical Physics Letters, 

      321, (2000), pp. 78-82.J. I. Pascual, J. Gómez-Herrero, C. Rogero, A. M. Baró, D. Sánchez-Portal, E. Artacho, P. Ordejón and J. M. Soler.
  • Theoretical prediction of phosphorous nanotubes.

Chemical Physics Letters, 

      318, (2000), pp. 355-360.G. Seifert and E. Hernández.
  • The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods.

Chemical Physics, 

      262, (2000), pp. 189-203.M. Plazanet, M. R. Johnson, J. D. Gale, T. Yildirim, G. J. Kearley, M. T. Fernández-Díaz, D. Sánchez-Portal, E. Artacho, J. M. Soler, P. Ordejón, A. García and H. P. Trommsdorff.
  • Crystal structure and coexistence of localized and delocalized electrons in Nb12O29.

Journal of Solid State Chemistry, 

      149, (2000), pp. 176-179.M. Llunell, P. Alemany and E. Canadell.
  • Isotope effect in the Mott transition: a prediction on the basis of molecular all-quantum simulations.

physica status solidi,

       313, (2000), pp. 313-321.C. Böhm, J. Schulte, R. Ramírez and E. Hernández.
  • Addendum to isotope effect in the Mott transition: a prediction on the basis of molecular all-quantum simulations.

physica status solidi, 

      220, (2000), pp. 1033-1035.M. C. Böhm, J. Schulte, R. Ramírez and E. Hernández.
  • Linear scaling ab initio calculations in nanoscale materials with SIESTA.

physica status solidi, 

      217, (2000), pp. 335-356.P. Ordejón.
  • Large scale DFT calculations with SIESTA.
    RIKEN Review, 29, (2000), pp. 42-43.P.
    Ordejón, D. Sánchez-Portal, A. García, E. Artacho, J. Junquera and J. M. Soler .

 

B.-MAGNETIC MATERIALS

  • Chemical heterogeneity in a single phase: Bi0.15Ca0.85MnO3, a case example of macroscopic phase segregation.

Chemistry of Materials, 12, (2000), pp. 3648-3657.A. Llobet, C. Frontera, J. L. García-Muñoz, C. Ritter and M. A. G. Aranda.

  • Stability under pressure and magnetic field of the ferromagnetic-insulating phase in lightly doped La1-xSrxMnO3 crystals.

Physical Review B, 61 (13), (2000), pp. 8643-8646.B. Martínez, R. Senis, Ll. Balcells, V. Laukhin, J. Fontcuberta, L. Pinsard and A. Revcolevschi.

  • High magnetic field study of lattice and magnetic effects on the charge-melting transition in L1/2Ca1/2MnO3 perovskites.

Physical Review B, 61 (13), (2000), pp. 9014-9018.M. Respaud, A. Llobet, C. Frontera, C. Ritter, J. M. Broto, H. Rakoto, M. Goiran and J. L. García-Muñoz.

  • Magnetic properties and magnetoresistance of the Ru-substituted

Tl2Mn2-xRuxO7 pyrochlore.Physical Review B, 61 (17), (2000), pp. 11637-11642.R. Senis, B. Martínez, J. Fontcuberta, W. Cheikh-Rouhou, P. Strobel, C. Bougerol-Chaillout and M. Pernet.

  • Dependence of the physical properties of Nd0.5Ca0.5MnO3+d on the oxidation state of Mn.

Physical Review B, 62 (5), (2000), pp. 3002-3005.C. Frontera, J. L. García-Muñoz, A. Llobet, C. Ritter, J. A. Alonso and J. Rodríguez-Carvajal.

  • Phase coexistence, magnetic inhomogeneity, and disorder in the charge-ordered state of Pr2/3Ca1/3MnO3.

Physical Review B, 63 (5), (2000), pp. 3381-3388.C. Frontera, J. L. García-Muñoz, A. Llobet, M. Respaud, J. M. Broto, J. S. Lord and A. Planes

  • Anomalous anisotropic ac susceptibility response of La1-xSrxMnO3 (x » 1/8) crystals: relevance to phase separation.

Physical Review B, 62 (6), (2000), pp. 3879-3882.V. Skumryev, J. Nogués, J. S. Muñoz, B. Martínez, R. Senis, J. Fontcuberta, L. Pinsard, A. Revcolevschi and Y. M. Mukovskii.

  • Reply to "Comment on ‘Tetragonal to monoclinic transition in the metallic antiferromagnet Pr0.5Sr0.5MnO3’ ".

Physical Review B, 62 (10), (2000), pp. 6822-6824.C.Frontera, J. L. García-Muñoz, A. Llobet and C. Ritter.

  • Cobalt and tin substituted barium ferrites: the K and R phases.

Journal of Applied Physics, 87 (4), (2000), pp. 1690-1692.R. Sole, X. Ruíz, J. Gavaldà, J. Massons, F. Sandiumenge, M. Aguiló and F. Díaz.

  • Positive magnetoresistance in low-doped La1-xSrxMnO3 (x £ 0.14) perovskites.

Journal of Applied Physics, 87 (9), (2000), pp. 5609-5611.R. Senis, Ll. Balcells, V. Laukhin, B. Martínez, J. Fontcuberta, L. Pinsard and A. Revcolevschi.

  • Magnetoresistance in electron doped Cr1-xMnxO2 double exchange ferromagnet.

Journal of Applied Physics, 87 (9), (2000), pp. 6019-6021.B. Martínez, J. Fontcuberta, M. J. Martínez-Lope and J. A. Alonso. 

  • Studying avalanches in the ground state of the two-dimensional random-field Ising model driven by external field.

Physical Review E, 62 (5), (2000), pp. 7470-7472.C. Frontera and E. Vives.

  • Magnetic structure evolution of NdMnO3 derived from neutron diffraction data.

Journal of Physics: Condensed Matter, 12, (2000), pp. 1361-1376.A. Muñoz, J. A. Alonso, M. J. Martínez-Lope, J. L. García-Muñoz and M. T. Fernández-Díaz.

  • Low-temperature magnetotransport in nanometric half-metallic ferromagnetic perovskites.

Journal of Physics: Condensed Matter, 12, (2000), pp. 3013-3018.Ll. Balcells, B. Martínez, F. Sandiumenge and J. Fontcuberta.

  • Electronic transfer in Sr2FeMoO6 perovskites.

Journal of Physics: Condensed Matter, 12, (2000), pp.10515-10521.B. Martínez, J. Navarro, Ll. Balcells and J. Fontcuberta.

  • X-ray diffraction study of lattice engineered manganite magnetoresistive films.

Journal of Crystal Growth, 209, (2000), pp. 842-849.V. Trtík, C. Ferrater, F. Sánchez, M. Varela, J. Fontcuberta, M. Bibes and B. Martínez.

  • Efficient Algorithm for finding ground-states in the random field Ising model with an external field.

Journal of Computational Physics, 160, (2000), pp. 117-125.C. Frontera, J. Goicoechea, J. Ortín and E. Vives.

  • Alkaline-doped manganese perovskite thin films grown by MOCVD.

Journal of Magnetism and Magnetic Materials, 211, (2000), pp. 47-53.M. Bibes, O. Gorbenko, B. Martínez, A. Kaul and J. Fontcuberta.

  • Stability of charge-ordering and H-T diagrams of Ln1-xCaxMnO3 manganites in pulsed magnetic field up to 50 T.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.128-132.M. Respaud, J. M. Broto, H. Rakoto, M. Goiran, A. Llobet, C. Frontera, J. L. García-Muñoz and J. Vanacken.

  • Charge ordering and phase transformations in low-doped La1-xSrxMnO3 single crystals under pressures up to 70 kbar.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.145-149.V. G. Tissen, E. G. Ponatovskii, M. V. Nefedova, V. Laukhin, B. Martínez, J. Fontcuberta, A. A. Arsenow and Y. M. Mukovskii.

  • Magnetotransport properties of nanometric La2/3Sr1/3MnO3 granular perovskites.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.193-199.Ll. Balcells, B. Martínez, F. Sandiumenge and J. Fontcuberta.

  • Anisotropic magnetoresistance of (0 0 h), (0 h h) and (h h h) La2/3Sr1/3MnO3 thin films on (0 0 1) Si substrates.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.206-211.M. Bibes, B. Martínez, J. Fontcuberta, V. Trtík, C. Ferrater, F. Sánchez, M. Varela, R. Hiergeist and K. Steenbeck.

  • Magnetoresistance at artificial interfaces in epitaxial ferromagnetic thin films.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.217-225.J. Fontcuberta, M. Bibes, B. Martínez, V. Trtík, C. Ferrater, F. Sánchez and M. Varela.

  • Room temperature magnetoresistive sensor based on thick films manganese perovskite.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.224-230.Ll. Balcells, A. E. Carrillo, B. Martínez, F. Sandiumenge and J. Fontcuberta.

  • Magnetoresistance in Tl2Mn2O7 pyrochlore: magnetic and charge density effects.

Journal of Magnetism and Magnetic Materials, 211,(2000), pp.259-265.R. Senis, B. Martínez, J. Fontcuberta, W. Cheikh-Rouhou, P. Strobel, B. Bordet, M. Pernet and M. Nuñez-Regueiro.

  • Room-temperature magnetic refrigerator using permanent magnets.

IEEE Transactions on Magnets, 36 (3), (2000), pp. 538-544.X. Bohigas, E. Molins, A. Roig, J. Tejada and X. X. Zhang.

  • Charge disproportionation in RniO3 perovskites.

Physica B, 276 (278), (2000), pp. 218-221.M. T. Fernández-Díaz, J. A. Alonso, M. J. Martínez-Lope, M. T. Casais, J. L. García-Muñoz and M. A. G. Aranda.

  • Charge reallocation in the tetragonal to monoclinic transition in Pr1/2Sr1/2MnO3.

Physica B, 276 (278), (2000), pp. 790-792.A. Llobet, J. L. García-Muñoz, C. Frontera and C. Ritter.

    1. Phase coexistence and magnetic structures of Bi1-xSrxMnO3 (x = ½, ⅔).

Physica B, 276 (278), (2000), pp. 793-794.C. Frontera, A. Llobet, M. A. García-Aranda, C. Ritter and J. L. García-Muñoz.

  • Magnetic dynamics and discommensuration in charge-ordered

Pr1-xCaxMnO3 (x = ⅓ and ½).Physica B, 289 (290), (2000), pp. 73-76.A. Llobet, J. L. García-Muñoz, C. Frontera, M. Respaud, H. Rakoto, J. S. Lord.

  • Magnetism and orbital ordering in La7/8Sr1/8MnO3.
    Physica B, 289 (290), (2000), pp. 77-80.
    A. Llobet, J. L. García-Muñoz, C. Frontera, M. Respaud, L. Pinsard, A. Revcolevschi and C. Scott.

C.- SUPERCONDUCTING MATERIALS 

  • Anisotropic vortex plasticity in the liquid state of YBa2Cu3O7: evidence for quenched c-axis vortex correlation length.

Physical Review Letters, 

      84 (7), (2000), pp. 1571-1574.T. Puig and X. Obradors.
  • Optimization of flux pinning in bulk melt textured 1-2-3 superconductors: bringing dislocations under control.

Advanced Materials, 

      12 (5), (2000), pp. 375-381.F. Sandiumenge, T. Puig, J. Rabier, J. Plain and X. Obradors.
  • In-plane and out-of-plane resistivities of vicinal Hg-1212 thin films.

Applied Physics Letters, 

      77 (9), (2000), pp. 1369-1371.S. H. Yun, J. D. Pedarning, R. Rössler, D. Bäuerle and X. Obradors.
  • Effect on hydrostatic pressure on HgBa2Ca2Cu3O8+d superconductor doped with Re.

Physical Review B, 

      61 (22), (2000), pp. 15454-15461.M. T. D. Orlando, A. G. Cunha, E. V. L. de Mello, H. Belich, E. Baggio-Saitovitch, A. Sin, X. Obradors, T. Burghardt and A. Eichler. 
  • ac response of Hg-based superconductors: surface barrier and bulk pinning contributions.

Physical Review B, 

      61 (14), (2000), pp. 9793-9799.L. Fàbrega, A. Sin, A. Calleja and F. Fontcuberta.
  • Distinguishable effects of oxygen and rhenium in HgBa2CuO4+d superconductors.

Physical Review B, 

      62 (6), (2000), pp. 4148-4153.L. Fàbrega, J. Fontcuberta, A. Serquis and A. Caneiro.
  • Quench in bulk HTS materials-application to the fault current limiter.

Superconductor Science and Technology, 

      13, (2000), pp. 493-497.P. Tixador, X. Obradors, R. Tournier, T. Puig, D. Bourgault, X. Granados, J. M. Duval, E. Mendoza, X. Chaud, E. Varesi, E. Beaugnon and D. Isfort.
  • Tunning the critical currents in bulk MTG YBCO for current limiting devices.

Superconductor Science and Technology, 

      13, (2000), pp. 879-885.X. Obradors, T. Puig, E. Mendoza, J. Plain, J. Figueras, X. Granados, A. E. Carrillo, E. Varesi, F. Sandiumenge and P. Tixador.
  • In-plane Mg doping in YBa2Cu3O7: influence on the superconducting anisotropy.

Superconductor Science and Technology, 

      13, (2000), pp. 1067-1073.J. Figueras, T. Puig, A. E. Carrillo and X. Obradors.
  • A novel thermobaric analyser: in situ measurement of gas pressure during synthesis in sealed quartz tube at high temperatures.

Superconductor Science and Technology, 

      13, (2000), pp. 1549-1552.A. G. Cunha, A. Sin, X. Granados, A. Calleja, M. T. D. Orlando, S. Piñol, X. Obradors, F. G. Emmerich and E. Baggio-Saitovich.
  • Critical current enhancement in YBCO-Ag melt-textured composites: influence of microcrack density.

Physica C, 

      334, (2000), pp. 7-14.E. Mendoza, T. Puig, E. Varesi, A. E. Carrillo, J. Plain and X. Obradors.
  • Y2BaCuO5-free melt textured YBa2Cu3O7: a search for the reference sample.

Physica C, 

      336, (2000), pp. 213-226.A. E. Carrillo, T. Puig, J. Plain, J. Figueras and X. Obradors.
  • Analytical and structural transmission electron microscopy study of normal - superconductor interfaces in melt-textured Nd1+xBa2-xCu3Oy.

Physica C, 

      341-348, (2000), pp. 1973-1976.E. Connolly, F. Sandiumenge, H. W. Zandbergen, T. Puig and X. Obradors.
  • Paramagnetic Meissner effect in melt-textured YBa2Cu3O7-d .

Physica C, 

      341-348, (2000), pp. 1377-1378.F.T. Dias, P. Pureur, P. Rodrigues Jr. And X. Obradors
  • Engineering stacking fault configurations for high critical current melt textured YBa2Cu3O7.

Physica C, 

      341-348, (2000), pp. 1983-1984.J. Plain, T. Puig, F. Sandiumenge, X. Obradors, J. A. Alonso and J. Rabier.
  • Competition effects between random quenched and linearly correlated disorders in MTG-YBCO.

Physica C, 

      341-348, (2000), pp. 2301-2304.T. Puig, J. Figueras and X. Obradors.
  • Anisotropy of the thermal conductivity of melt-textured Y123/Y211 composites.

Physica B, 

      284-288, (2000), pp. 1015-1016.A. Jezowski, K. Rogacki, T. Puig and X. Obradors. 
  • High pressure-high temperature effect on melt-textured YBa2Cu3O7-d . High temperature superconductive material.
    Journal of Materials Science, 35, (2000), pp. 1607-1613.
    T. A. Prikhna, W. Gawalek, F. Sandiumenge, V. E. Moshchil, V. S. Melnikov, S. N. Dub, T. Habisreuther, A. B. Surzhenko and P. A. Nagorny. 

D.-INORGANIC MATERIALS

  • The distinct effect of the o-carboranyl fragment: its influence on the I-I distance in R3PI2complexes.

Angewandte Chemie International Edition, 

      39 (23), (2000), pp.4290-4292.F. Teixidor, R. Núñez, C. Viñas, R. Sillanpää and R. Kivekäs.
  • exo-nido-cyclooctadienerhodacarboranes: synthesis, reactivity, and catalytic properties in alkene hydrogenation.

Journal of the American Chemical Society, 

      122, (2000), pp.1963-1973.F. Teixidor, M. A. Flores, C. Viñas, R. Sillanpää and R. Kivekäs.
  • Are low-coordinating anions of interest as doping agents in organic conducting polymers?

Advanced Materials, 

      12 (16), (2000), pp. 1199-1202.C. Masalles, S. Borrós, C. Viñas and F. Teixidor.
  • Molecular batteries: harnessing Fe(CN)63- electroactivity in hybrid polyaniline-hexacyanoferrate electrodes.

Advanced Materials, 

      12 (19), (2000), pp. 1454-1456.P. Gómez-Romero and G. Torres-Gómez.
  • Room-temperature monoclinic distortion due to charge disproportionation in RniO3perovskites with small rare-earth cations (R = Ho, Y, Er, Tm, Yb and Lu): a neutron diffraction study.

Physical Review B, 

      61(3), (2000), pp. 1756-1763.J. A. Alonso, M. J. Martínez-Lope, M. T. Casais, J. L. García-Muñoz and M. T. Fernández-Díaz.
  • An unusual 9 10 rearrangement of the substituted cage carbon in the [2-(h 5-C5H5)-9-X-closo-2,1,7,9-FeC3B8H10] ferratricarbollides. Synthesis of the isomeric complexes [2-(-(h5-C5H5)-9-X-closo-2,1,7,10-Fe C3B8H10] (wher X= H2N, MeHN, Me2N, But(Me)N.

Inorganic Chemistry, 

      39, (12), (2000), pp. 2577-2580.B. Grüner, A. Lehtonen, R. Kivekäs, R. Sillanpää, J. Holub, F. Teixidor, C. Viñas, B. Stibr.
  • Ferromagnetic copper(II) complex containing ferrocenecarboxylato bridging ligands.

Inorganic Chemistry, 

      39, (2000), pp. 4560-4565.C. López, R. Costa, F. Illas. E. Molins and E. Espinosa.
  • Redox-tunable valence tautomerism in a cobalt schiff base complex.

Inorganic Chemistry, 

      39, (2000), pp. 617-619.D. Ruíz-Molina, J. Veciana, K. Wurst, D. N. Hendrickson and C. Rovira.
  • Hybrid molecular materials based upon the photochromic nitroprusside complex, [Fe(CN)5NO]2- , and organic p -electron donors. Synthesis, structure and properties of the radical salt (TTF)7[Fe(CN)5NO]2 (TTF = tetrathiafulvalene).

Inorganic Chemistry, 

      39, (2000), pp. 5394-5397.M. Clemente-León. E. Coronado, J. R. Galán-Mascarós, C. J. Gómez-García and E. Canadell.
  • On the origin of the 3.3 and 4.5 V steps observed in LiMn2O4- based spinels.

Journal of The Electrochemical Society, 

      147 (3), (2000), pp. 845-853.M. R. Palacín, Y. Chabre, L. Dupont, M. Hervieu, P. Strobel, G. Rousse, C. Masquelier, M. Anne, G. G. Amatucci and J. M. Tarascon. 
  • Energy storage in hybrid organic-inorganic materials . Hexacyanoferrate-doped polypyrrole as cathode in reversible lithium cells.

Journal of The Electrochemical Society, 

      147 (7), (2000), pp. 2513-2516.G. Torres-Gómez, S. Skaarup, K. West and P. Gómez-Romero.
  • Radical reactions catalysed by ruthenium (II) complexes with anionic carborane phosphine ligands: Kharasch addition to olefins and controlled polymerisation.

Tetrahedron Letters, 

      41, (2000), 5347-5351.F. Simal, S. Sebille, A. Demonceau, A. F. Noels, R. Núñez, M. Abad, F. Teixidor and C. Viñas.
  • Investigation of K2MnF5 · H2O by neutron diffraction.

Journal of Solid State Chemistry, 

      150, (2000), pp. 104-111.T. Roisnel, P. Núñez, A. Tressaud, E. Molins and J. Rodríguez-Carvajal.
  • TEM studies: the key for understanding the origin of the 3.3 V and 4.5 V steps observed in LiMn2O4- based spinels.

Journal of Solid State Chemistry, 

      155, (2000), pp. 394-408.L. Dupont, M. Hervieu, G. Rousse, C. Masquelier, M. R. Palacín, Y. Chabre and J. M. Tarascon.
  • Selective oxidants for organometallic compounds containing a stabilising anion of highly reactive cations: (3,5(CF3)2C6H3)4B-)Cp2Fe+ and (3,5(CF3)2C6H3)4B-)Cp2*Fe+.

Journal of Organometallic Chemistry, 

      601, (2000), pp. 126-132.I. Chávez, A. Alvarez-Larena, E. Molins, A. Roig, W. Maniukiewicz, A. Arancibia, V. Arancibia, H. Brand and J. M. Manríquez.
  • Revising [PdCl2(1,2-(PPh2)2-1,2-C2B10H10)] synthesis and comparison of its behavior with [PdCl2(1,2-(PiPr2)2-1,2-C2B10H10)] · crystal structure of [PdCl2(1,2-(PPh2)2-1,2-C2B10H10)].

Journal of Organometallic Chemistry, 

      606, (2000), pp. 183-187.S. Paavola, R. Kivekäs, F. Teixidor and C. Viñas.
  • Forced exo-nido rhoda and ruthenacarboranes as catalyst precursors: a review.

Journal of Organometallic Chemistry, 

      614-615, (2000), pp. 48-56.F. Teixidor, R. Núñez, M. A. Flores, A. Demonceau and C. Viñas.
  • Structure solution from powder data of the phosphate hydrate tinticite.

European Journal of Mineralogy, 

      12, (2000), pp. 581-588.J. Rius, D. Louër, M. Louër, S. Galí and J. C. Melgarejo.
  • Synthesis of Zn N-salicylidene-L-aminoacidatos: X-ray structure of [(N-salicylidene-L-alaninato) (aqua) zinc(II)] · 0.25H2O and [(N-salicylidene-L-valinato) (aqua) zinc(II)].

Polyhedron, 

      19, (2000), pp. 673-680.A. García-Raso, J. J. Fiol, A. López-Zafra, I. Mata, E. Espinosa and E. Molins.
  • Coordination behaviour of sulfanilamide derivatives. Crystal structures of [Hg (sulfamethoxypyridazinato)2], [Cd(sulfadimidinato)2(H2O)]·2H2O and [Zn(sulfamethoxazolato)2- (pyridine)2(H2O)2].

Polyhedron, 

      19, (2000), pp. 991-1004.A. García-Raso, J. J. Fiol, S. Rigo, A. López-López, E. Molins, E. Espinosa, E. Borrás, G. Alzuet, J. Borrás and A. Castiñeiras.
  • Synthesis and characterization of heterodinuclear thiolate complexes containing the Pd(h 3-allyl)+ moiety. Crystal structure of [(dppe) Pd(m -SC6H4Me-p)2 Pd (h 3-C3H5)][ClO4].

Polyhedron, 

      19, (2000), pp. 1627-1631.J. Ruíz, J. Giner, V. Rodríguez, G. López, J. Casabó, E. Molins, C. Miravitlles.
  • Electronic structure and assignment of experimental 11B nuclei NMR signals in the ortho-carborane 1,2-(SH)2-1,2-C2B10H10 by ab initio calculations.

Journal of Molecular Structure, 

      556, (2000), pp. 33-42.J. M. Oliva and C. Viñas.
  • A new structural modification of stannite.

Boletín de la Sociedad Chilena de Química, 

      45, (2000), pp. 605-609.J. Llanos, M. Tapia, C. Mujica, J. Oró-Solé and P. Gómez-Romero.
  • Synthesis, characterization and electrochemistry of cobalt (II) and copper (II) complexes of bismuth (III) polyoxotungstate ligand anion.

Synthesis and Reactivity in Inorganic Metallorganic Chemistry,

      30 (3), (2000), pp. 369-377.C. Rosu, M. Rosu, N. Casañ-Pastor and C. J. Gómez-García.
  • Lithium intercalation chemistry, microstructure and superconductivity in zirconium and hafnium nitride halides.

Solid State Sciences, 

      2, (2000), pp. 77-86.J. Oró-Solé, M. T. Caldés. M. R. Palacín, M. Vlassov, D. Beltrán-Porter, B. Martínez, A. Fuertes.
  • Crystal chemistry and redox behaviour of antimony stronium calcium perovskites.

International Journal of Inorganic Materials, 

      2, (2000), pp. 483-492.C. C. Luhrs, D. Beltrán-Porter, F. Sapiña and A. Fuertes.
  • Síntesis y caracterización de Ag2Cu2O3, el primer óxido de cobre y plata.

Boletín de la Sociedad Española de Cerámica y Vidrio, 

      39 (3), (2000), pp. 209-212.E. M. Tejada-Rosales, M. R. Palacín and P. Gómez-Romero.
  • Materiales híbridos moleculares orgánicos-inorgánicos: síntesis y aplicación como electrodos en baterías recargables de litio.

Boletín de la Sociedad Española de Cerámica y Vidrio, 

      39 (3), (2000), pp. 391-395.G. Torres-Gómez, M. Lira-Cantú and P. Gómez-Romero.
  • Electrodos híbridos a base de polianilina/V2O5 para el desarrollo de baterías plásticas de litio.
    Boletín de la Sociedad Española de Cerámica y Vidrio, 39 (3), (2000), pp. 386-390.
    M. Lira-Cantú, A. K. Cuentas-Gallegos, G. Torres-Gómez and P. Gómez-Romero. 

E.- ORGANIC MATERIALS 

  • Spin frustration in a dimeric MnII complex with a metallocene-substituted a -nitronyl nitroxide radical.

Angewandte Chemie International Edition, 

      39 (20), (2000), pp. 3688-3691.D. Ruíz-Molina, C. Sporer, K. Wurst, P. Jaitner and J. Veciana.
  • Spin density distribution of a -nitronyl aminoxyl radicals from experimental and ab initio calculated ESR isotropic hyperfine coupling constants.

Journal of American Chemical Society, 

      122, (2000), pp. 11393-11405.J. Cirujeda, J. Vidal-Gancedo, O. Jürgens, F. Mota, J. J. Novoa, C. Rovira and J. Veciana.
  • Halides of BET-TTF: novel hydrated molecular metals.

Advanced Materials, 

      12 (1), (2000), pp. 54-58.E. Laukhina, E. Ribera, J. Vidal-Gancedo, S. Khasanov, L. Zorina, R. Shibaeva, E. Canadell, V. Laukhin, M. Honold, M. S. Nam, J. Singleton, J. Veciana and C. Rovira.
  • Donor slab robustness and band filing variations in BDT-TTp-based molecular conductors: b -(BDT-TTP)6[Re6S6Cl8]·(CH2Cl-CHCl2)2 and b -(BDT-TTP)6[Mo6Cl14]·(CH2Cl-CHCl2)2.

Advanced Materials, 

      12 (6), (2000), pp. 436-439.A. Deluzet, P. Batail, Y. Misaki, P. Auban-Senzier and E. Canadell.
  • A new organic conductor and a novel structural phase transition in the BEDT-TTF trihalide family.

Advanced Materials, 

      12 (16), (2000), pp. 1205-1210.E. Laukhina, J. Vidal-Gancedo, S. Khasanov, V. Tkacheva, L. Zorina, R. Shibaeva, J. Singleton, R. Wojciechowski, J. Ulanski, V. Laukhin, J. Veciana and C. Rovira.
  • Organic magnets.

Materials Research Society Bulletin, 

      (2000), pp. 41-51.J. Veciana and H. Iwamura.
  • Introduction of heteroatom-based substituents into 1,4-dihydropyridines by

means of a halogen-mediated, oxidative protocol: diamination, sulfonylation, sulfinylation, bis-sulfanylation, and halo-phosphonylation processes

      .

Chemistry a European Journal,

       6 (10), (2000), pp. 1763-1772.R. Lavilla, R. Kumar, O. Coll, C. Masdeu, A. Spada, J. Bosch, E. Espinosa and E. Molins.
  • Stereochemistry of phenyl a -nitronyl nitroxide radicals.

Chemistry a European Journal,

       6 (13), (2000), pp. 2350-2361.M. Minguet, D. B. Amabilino, J. Cirujeda, K. Wurst, I. Mata, E. Molins, J.J. Novoa and J. Veciana.
  • Molecular spin ladders.

Chemistry a European Journal,

       6 (10), (2000), pp. 1723-1729.C. Rovira.
  • Synthesis of enantiopure trans-3, 4-disubstituted piperidines. An

enantiodivergent synthesis of (+)- and (-)- paroxetine.The Journal of Organic Chemistry, 

      65 (10), (2000), pp. 3074-3084.M. Amat, J. Bosch, J. Hidalgo, M. Cantó, M. Pérez, N. Llor, E. Molins, C. Miravitlles, M. Orozco and J. Luque.
  • Iodocyclization of O-(3-cyclohexenyl)thiocarbamidates. An unexpected approach to vicinal cis-aminocyclohexenols.

The Journal of Organic Chemistry, 

      65, (2000), pp. 4826-4829.M. Sabaté, A. Llebaria, E. Molins, C. Miravitlles and A. Delgado.
  • Incorporation of stable organic radicals of the tris (2,4,6-trichlorophenyl) methyl radical series to pyrrole units as models for semiconducting polymers with high spin multiplicity. 1.[2,6-dichloro-4-[2,5-bis(5-methyl-2-thienyl)-1-pyrrolyl] phenyl] bis (2,4,6-trichlorophenyl) methyl radical as a precursor of a disjoint heterospin diradical with triplet or a nearly degenerate singlet-triplet ground state.

The Journal of Organic Chemistry, 

      65, (2000), pp. 6847-6855.V. M. Domingo, X. Burdons, E. Brillas, J. Carilla, J. Rius, X. Torrelles and L. Juliá.
  • Matrix-assisted laser desorption/ionization time-of-flight mass spectrometric analysis of some conducting polymers.

Journal of Mass Spectrometry, 

      35, (2000), pp. 550-555.I.Folch, S. Borrós, D. B. Amabilino and J. Veciana.
  • A new stable organic metal based on the BEDO-TTF donor and the doubly charged nitroprusside anion, (BEDT-TTF)4[Fe(CN)5NO].

Journal of Materials Chemistry, 

      10, (2000), pp. 2017-2023.L. V. Zorina, S. S. Khasanov, R. P. Shibaeva, M. Gener, R. Rousseau, E. Canadell, L. A. Kushch, E. B. Yagubskii, O. O. Drozdova and K. Yakushi.
  • Mixed-valence, layered, cation radical salts of the ethane-bridged dimeric tetrathiafulvalene [(EDT-TTF-CH2-)2· +][X-][THF]0,5, X- = FeCl4- , GaCl4- .

Chemistry of Materials, 

      12, (2000), pp. 2250-2256.C. Mézière, M. Fourmigué, E. Canadell, R. Clérac, K. Bechgaard and P. Auban-Senzier.
  • An efficient, redox-enhanced pair of hydrogen-bond tweezers for chloride anion recognition, a key synthon in the construction of a novel type of organic metal based on the secondary amide-functionalized ethylenedithiotetrathiafulvalene, b ’’-(EDT-TTF-CONHMe)2[Cl·H2O].

Chemistry of Materials, 

      12 (7), (2000), pp. 1898-1904.K. Heuzé, C. Mézière, M. Fourmigué, P. Batail, C. Coulon, E. Canadell,P. Auban-Senzier and D. Jérome.
  • Improved synthesis of three brominated analogues of the potent environmental mutagen 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX).

Tetrahedron, 

      56, (2000), pp. 3391-3397.M. Lloveras, I. Ramos, E. Molins and A. Messeguer.
  • Diels-Alder reactions of 5,6-dihydro-2(1H)-pyridones.

Tetrahedron, 

      56, (2000), pp. 4027-4042.N. Casamitjana, V. López, A. Jorge, J. Bosch, E. Molins and A. Roig.
  • Bisimines in supramolecular synthesis.

Supramolecular Chemistry, 

      11, (2000), pp. 17-24.A. Reyes, J. Nájera, R. Mendoza, E. Molins, E. Espinosa, H. Salgado, J. Tamariz, M. Soriano and K. Panneerselvam.
  • Diastereoselective alkylation of acetoacetates of chiral inductors. Synthetic applications.

Journal of Heterocyclic Chemistry, 

      37, (2000), 895-905.N. Gálvez, E. Molins, M. Moreno-Mañas, R. M. Sebastián, N. Serra, E. Trepat and A. Vallribera.
  • A second triclinic modification of 2’,6’-dimethoxyflavone.

Acta Crystallographica Section C. Crystal Structure Communications, 

      56, (2000), pp. 414.J. C. Wallet, E. Molins and C. Miravitlles.
  • 2’,6’-dimethoxyflavone as an aid to the crystallizaton of benzoic acids and X-ray structure of the inclusion compound with 2,4,6-trimethoxybenzoic acid.

Structural Chemistry, 

      11 (5), (2000), pp. 319-323.J. C. Wallet, E. Molins and C. Miravitlles.
  • Novel dissymetric tetrathiafulvalenes as precursors of organic metals: synthesis, x-ray crystal structures, electrochemical properties and study of their radical cations.
    European Journal of Organic Chemistry, (2000), pp. 2867-2875.
    E. Ribera, J. Veciana, E. Molins, I. Mata, K. Wurst and C. Rovira.

F.- METHODOLOGIES, CHARACTERIZATION, OPTICAL PROPERTIES OF MATERIALS AND CRYSTAL GROWTH 

  • Study of C60/Au(110)-p(6x5) reconstruction from in-plane x-ray diffraction data.

Physical Review Letters, 

      85 (5), (2000), pp. 1040-1043.M. Pedio, R. Felici, X. Torrelles, P. Rudolf, M. Capozi, J. Rius and S. Ferrer.

 

  • A new approach to obtain strip-structured biepitaxial YBa2Cu3O7-d films using Ca-stabilized zirconia-CaZrO3 eutectic substrates.

Advanced Materials, 

      12 (2), (2000), pp. 116-119.J. Santiso, V. Laukhin, M. Doudkowsky, G. García, A. Figueras, L. A. Angurel, R. I. Merino, J. I. Peña, M. L. Sanjuán and V. M. Orera.
  • Effect of a surfactant in homoepitaxial growth of Ag (001): dendritic versus faceted island morphologies.

Surface Science, 

      464, (2000), pp. 165-175.J. Alvarez, E. Lundgreen, X. Torrelles and S. Ferrer.
  • Orientation-controlled growth of molecular organic thin films.

Journal of Materials Chemistry, 

      10, (2000), pp. 2662-2665.S. Molas, P. Batail, A. Figueras, M. A. Petruska, J. Santiso, D. R. Talham and J. Fraxedas.
  • Optical properties of chalcopyrite CuAlxIn1-xSe2 alloys.

Journal of Applied Physics, 

      88 (10), (2000), pp. 5796-5801.M. I. Alonso, M. Garriga, C.A. Durante-Rincón and M. León.
  • Optical properties of CuAlSe2.

Journal of Applied Physics, 

      88 (4), (2000), pp. 1923-1928.M. I. Alonso, J. Pascual, M. Garriga, Y. Kikuno, N. Yamamoto and K. Wakita.
  • Micro-Raman study of high pressure induced graphite-diamond phase structural transformation: the role of a nitrogen containing precursor.

Journal of Applied Physics, 

      88 (8), (2000), pp. 4875-4880.N. I. Klyui, M. Y. Valakh, J. Pascual, N. Mestres, I. A. Petrusha and N.I. Zaika.
  • A tangent formula derived from Patterson-function arguments. VII. Solution of inorganic structures from powder data with accidental overlap.

Journal of Applied Crystallography, 

      33, (2000), 1208-1211.J. Rius, X. Torrelles, C. Miravitlles, L. E. Ochando, M. M. Raventós and J. M. Amigó.
  • XPS analysis of the activation process in non-evaporable getter thin films.

Surface and Interface Analysis, 

      30, (2000), 623-627.M. P. Lozano and J. Fraxedas.
  • Principal component analysis and cluster analysis for the characterization of dental composites.

The Analyst, 

      125, (2000), pp. 2044-2048.C. Domingo, R. W. Arcis, E. Osorio, M. Toledano and J. Saurina.
  • Thin molecular films of neutral tetrathiafulvalene-derivatives.

Journal of Crystal Growth, 

      218, (2000), pp. 399-409.S. Molas, J. Caro, J. Santiso, A. Figueras, J. Fraxedas, C. Mézière, M. Fourmigué and P. Batail.
  • Thickness-dependent spherulitic growth observed in thin films of the molecular organic radical p-nitrophenyl nitronyl nitroxide.

Journal of Crystal Growth, 

      209, (2000), pp. 146-158.J. Caro, J. Fraxedas and A. Figueras.
  • Structural and optical properties of yttria-stabilized-zirconia films grown by MOCVD.

Thin Solid Films, 

      370, (2000), pp. 173-178.G. García, A. Figueras, R. I. Merino, V. M. Orera and J. Llibre.
  • TiO2 thin film deposition from solution using microwave heating.

Thin Solid Films, 

      365, (2000), pp. 12-18.E. Vigil, L. Saadoun, J. A. Ayllón, X. Domènech, I. Zumeta and R. Rodríguez-Clemente.
  • Dental implants of complex form coated by nanostructered TiO2 thin films via MOCVD.

Material Science Forum, 

      352, (2000), pp. 151-158.G. A. Battiston, R. Gerbasi, A. Tiziani, A. Figueras and G. García.
  • Damage reduction in channeled ion implanted 6H-SiC.

Material Science Forum, 

      338-342, (2000), pp. 893-896.E. Morvan, N. Mestres, F. J. Campos, J. Pascual, A. Hallén, M. Linnarsson and A. Y. Kuznetsov. 
  • Confocal Raman microprobe of lattice damage in N+ implanted 6H-SiC.

Material Science Forum, 

      338-342, (2000), pp. 663-666.N. Mestres, F. Alsina, F. J. Campos, J. Pascual, E. Morvan, P. Godignon and J. Millán.
  • Low-doped 6H-SiC n-type epilayers grown by sublimation epitaxy.

Materials Science Engineering B, 

      77, (2000), pp. 50-54.N. S. Savkina, A. A. Lebedev, D. V. Davydov, A. M. Strel’chuk, A. S. Tregubova, C. Raynaud, J. P. Chante, M. L. Locatelli, D. Planson, J. Millán, P. Godignon, F. J. Campos, N. Mestres, J. Pascual, G. Brezeanu and M. Badila.
  • Microwave heating and crystalline particles precipitation.

Recent Research and Developments in Crystal Growth Research, 

      1, (2000), pp. 353-369.J. Gómez-Morales, A. López-Macipe, J. García-Carmona, L. Saadoun, J. Torrent, J. A. Ayllón, C. Domingo and R. Rodríguez-Clemente.
  • Técnicas de precipitación como alternativa a la tecnología de recubrimientos con hidroxiapatita mediante plasma spray.

Revista Latinoamericana de Metalurgia y Materiales, 

      20 (1), (2000), pp. 30-38.J. Gómez-Morales and R. Rodríguez-Clemente.
  • Caracterización estructural mediante elipsometría espectral de multicapas basadas en SiO2.
    Boletín de la Sociedad Española de Cerámica y Vidrio, 39 (6), (2000), pp. 729-734.
    M. Garriga and M. I. Alonso.

 

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