Departament
QUÍMICA FÍSICA
Publicaciones (76) Publicaciones en las que ha participado algún/a investigador/a
2004
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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
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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
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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
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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
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A comparative study of O2, CO and CN binding to heme-IX protein models
Molecules, Vol. 9, Núm. 8, pp. 632-649
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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
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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
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A theoretical study of neutral and reduced tetracyano-p-quinodimethane (TCNQ)
Journal of Molecular Structure: THEOCHEM
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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
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Ab initio molecular orbital study of the substituent effect on ammonia and phosphine-borane complexes
Journal of Molecular Structure: THEOCHEM
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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
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An improved force field for O 2, CO and CN binding to metalloporphyrins
Journal of Inclusion Phenomena
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Analysis of an impedance function of zinc anodic dissolution
Journal of Electroanalytical Chemistry, Vol. 572, Núm. 2, pp. 235-247
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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
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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
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Bonding and compressibility in molecular and polymeric phases of solid CO2
Journal of Physics Condensed Matter
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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
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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
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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
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Cognitive impairment: Classification by 1H magnetic resonance spectroscopy
European Journal of Neurology, Vol. 11, Núm. 3, pp. 187-193