Publicaciones (34) Publicaciones en las que ha participado algún/a investigador/a

2003

  1. A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N2

    Theoretical Chemistry Accounts, Vol. 110, Núm. 4, pp. 276-283

  2. Analysis of scanning tunneling spectroscopy experiments from first principles: The test case of C60 adsorbed on Au(111)

    ChemPhysChem, Vol. 4, Núm. 4, pp. 388-392

  3. Aplicaciones actuales de electroquímica en el campo de la síntesis: del laboratorio a la planta piloto industrial

    Anales de Química de la RSEQ, Núm. 2, pp. 223-230

  4. Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules

    Chemical Physics Letters, Vol. 377, Núm. 1-2, pp. 63-68

  5. Calculation of the characteristic performance indicators in an electrochemical process

    Journal of Chemical Education, Vol. 80, Núm. 5, pp. 529-533

  6. DFT calculations of correlation energies for excited electronic states using MCSCF wave functions

    International Journal of Quantum Chemistry, Vol. 91, Núm. 3 SPEC, pp. 451-460

  7. DFT-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-Tc superconductors

    International Journal of Quantum Chemistry

  8. Determination of the Gibbs excess of H and OH adsorbed at a Pt(1 1 1) electrode surface using a thermodynamic method

    Journal of Electroanalytical Chemistry, Vol. 558, Núm. 1-2, pp. 19-24

  9. Determination of the potentials of zero total charge of Pt(100) stepped surfaces in the [011̄] zone. Effect of the step density and anion adsorption

    Journal of Electroanalytical Chemistry, Vol. 552, Núm. SUPPL., pp. 115-128

  10. Development of a fully automatic microwave assisted chemical oxygen demand (COD) measurement device

    Instrumentation Science and Technology, Vol. 31, Núm. 3, pp. 249-259

  11. Effect of an external electric field on the charge transport parameters in organic molecular semiconductors

    Journal of Chemical Physics, Vol. 119, Núm. 23, pp. 12563-12568

  12. Electrochemical Behaviour of Benzoic Acid on Platinum and Gold Electrodes

    Langmuir, Vol. 19, Núm. 24, pp. 10241-10246

  13. Electrochemical characterisation of platinum-palladium nanoparticles prepared in a water-in-oil microemulsion

    Journal of Electroanalytical Chemistry, Vol. 554-555, Núm. 1, pp. 273-284

  14. Electrochemical synthesis of 3-phenylcinnamonitrile by reduction of benzophenone in acetonitrile

    Electrochemistry Communications, Vol. 5, Núm. 4, pp. 349-353

  15. Electrolytic synthesis of chloroform from carbon tetrachloride in mild conditions. Laboratory approach

    Electrochemistry Communications, Vol. 5, Núm. 3, pp. 246-252

  16. Electronic and optical properties of polyfluorene and fluorene-based copolymers: A quantum-chemical characterization

    Journal of Chemical Physics, Vol. 118, Núm. 14, pp. 6615-6623

  17. First-Principles Phase-Coherent Transport in Metallic Nanotubes with Realistic Contacts

    Physical Review Letters, Vol. 90, Núm. 10, pp. 4

  18. First-principles phase-coherent transport in metallic nanotubes with realistic contacts

    Physical Review Letters, Vol. 90, Núm. 10

  19. Formic acid oxidation on Bi-Pt(1 1 1) electrode in perchloric acid media. A kinetic study

    Journal of Electroanalytical Chemistry, Vol. 554-555, Núm. 1, pp. 25-34

  20. Implementing the Keldysh formalism into ab initio methods for the calculation of quantum transport: Application to metallic nanocontacts

    Physical Review B - Condensed Matter and Materials Physics, Vol. 67, Núm. 15