Fachbereich
QUIMICA FISICA
Publikationen (34) Publikationen, an denen Forscher/innen teilgenommen haben
2003
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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
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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
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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
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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
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Calculation of the characteristic performance indicators in an electrochemical process
Journal of Chemical Education, Vol. 80, Núm. 5, pp. 529-533
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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
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DFT-based solution to the gap problem of antiferromagnetic transition metal oxides and parent compounds of high-Tc superconductors
International Journal of Quantum Chemistry
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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
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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
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Development of a fully automatic microwave assisted chemical oxygen demand (COD) measurement device
Instrumentation Science and Technology, Vol. 31, Núm. 3, pp. 249-259
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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
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Electrochemical Behaviour of Benzoic Acid on Platinum and Gold Electrodes
Langmuir, Vol. 19, Núm. 24, pp. 10241-10246
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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
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Electrochemical synthesis of 3-phenylcinnamonitrile by reduction of benzophenone in acetonitrile
Electrochemistry Communications, Vol. 5, Núm. 4, pp. 349-353
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Electrolytic synthesis of chloroform from carbon tetrachloride in mild conditions. Laboratory approach
Electrochemistry Communications, Vol. 5, Núm. 3, pp. 246-252
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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
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First-Principles Phase-Coherent Transport in Metallic Nanotubes with Realistic Contacts
Physical Review Letters, Vol. 90, Núm. 10, pp. 4
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First-principles phase-coherent transport in metallic nanotubes with realistic contacts
Physical Review Letters, Vol. 90, Núm. 10
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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
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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, pp. 1553211-1553215