Publicaciones (76) Publicaciones en las que ha participado algún/a investigador/a

2004

  1. 1H and 13C HR-MAS spectroscopy of intact biopsy samples ex vivo and in vivo 1H MRS study of human high grade gliomas

    NMR in Biomedicine, Vol. 17, Núm. 4, pp. 191-205

  2. 3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities

    Bioorganic and Medicinal Chemistry, Vol. 12, Núm. 20, pp. 5331-5342

  3. A Comparative Study of Claisen and Cope Rearrangements Catalyzed by Chorismate Mutase. An Insight into Enzymatic Efficiency: Transition State Stabilization or Substrate Preorganization?

    Journal of the American Chemical Society, Vol. 126, Núm. 1, pp. 311-319

  4. A chemical index inspired by biological plastic evolution: Valence-isoelectronic series of aromatics

    Journal of Chemical Information and Computer Sciences, Vol. 44, Núm. 2, pp. 575-581

  5. A comparative study of O2, CO and CN binding to heme-IX protein models

    Molecules, Vol. 9, Núm. 8, pp. 632-649

  6. A new series of π-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units: A joint experimental and theoretical study

    Journal of Materials Chemistry, Vol. 14, Núm. 18, pp. 2822-2830

  7. A new topological descriptors based model for predicting intestinal epithelial transport of drugs in caco-2 cell culture

    Journal of Pharmacy and Pharmaceutical Sciences, Vol. 7, Núm. 2, pp. 186-199

  8. A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)

    Journal of Molecular Structure: THEOCHEM

  9. A theoretical study on the gas phase reactions of the anions NbO 3-, NbO5-, and NbO 2(OH)2- with H2O and O2

    Journal of Physical Chemistry A, Vol. 108, Núm. 49, pp. 10850-10860

  10. Ab initio molecular orbital study of the substituent effect on ammonia and phosphine-borane complexes

    Journal of Molecular Structure: THEOCHEM

  11. Amino acid chemistry in solution: Structural properties and vibrational dynamics of serine using density functional theory and a continuum solvent model

    Chemical Physics, Vol. 303, Núm. 1-2, pp. 85-96

  12. An improved force field for O 2, CO and CN binding to metalloporphyrins

    Journal of Inclusion Phenomena

  13. Analysis of an impedance function of zinc anodic dissolution

    Journal of Electroanalytical Chemistry, Vol. 572, Núm. 2, pp. 235-247

  14. Artificial neural networks and linear discriminant analysis: A valuable combination in the selection of new antibacterial compounds

    Journal of Chemical Information and Computer Sciences, Vol. 44, Núm. 3, pp. 1031-1041

  15. Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds

    Molecules, Vol. 9, Núm. 12, pp. 1100-1123

  16. Bonding and compressibility in molecular and polymeric phases of solid CO2

    Journal of Physics Condensed Matter

  17. Calculation of the surface concentration of Zn(I) from the anodic voltammetric peak of zinc combined with the QCM results

    Electrochemistry Communications, Vol. 6, Núm. 9, pp. 903-907

  18. Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

    Journal of Computational Methods in Sciences and Engineering, Vol. 4, Núm. 4, pp. 665-676

  19. Chromatographic evaluation of resolution and secondary mechanisms of pure and mixed sets of SEC columns: TSK-Gel HHR and TSK-Gel HXL

    Chromatographia, Vol. 59, Núm. 5-6, pp. 355-360

  20. Cognitive impairment: Classification by 1H magnetic resonance spectroscopy

    European Journal of Neurology, Vol. 11, Núm. 3, pp. 187-193