Departament
QUÍMICA FÍSICA
Publicaciones (78) Publicaciones en las que ha participado algún/a investigador/a
2009
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A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase
Journal of Molecular Structure: THEOCHEM, Vol. 898, Núm. 1-3, pp. 115-120
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A deep-red-emitting perylenediimide-iridium-complex dyad: Following the photophysical deactivation pathways
Journal of Physical Chemistry C, Vol. 113, Núm. 44, pp. 19292-19297
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A full conformational space analysis of bilirubin
Journal of Molecular Structure: THEOCHEM, Vol. 911, Núm. 1-3, pp. 24-29
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A kinetic model for the oxidation of benzenethiol catalyzed by the [MoVIO2(O2CC(S)(C6H5)2)2]2- complex intercalated in a Zn(II)-Al(III) layered double hydroxide host
Journal of Molecular Catalysis A: Chemical, Vol. 304, Núm. 1-2, pp. 174-179
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A review on molecular topology: Applying graph theory to drug discovery and design
Naturwissenschaften, Vol. 96, Núm. 7, pp. 749-761
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A theoretical approach of impedance spectroscopy during the passivation of steel in alkaline media
Electrochimica Acta, Vol. 54, Núm. 28, pp. 7222-7226
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A theoretical study of the low-lying excited states of thieno [3,4-b] pyrazine
Journal of Chemical Physics, Vol. 131, Núm. 24
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A white-light-emitting molecule: Frustrated energy transfer between constituent emitting centers
Journal of the American Chemical Society, Vol. 131, Núm. 39, pp. 14043-14049
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An electromechanical perspective on the metal/solution interfacial region during the metallic zinc electrodeposition
Electrochimica Acta, Vol. 54, Núm. 25, pp. 6046-6052
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Aplicación de la topología molecular en la predicción de la presión de vapor y la actividad repelente de mosquitos de un grupo de compuestos derivados de la N, N-dietil-m-toluamida
Afinidad: Revista de química teórica y aplicada, Vol. 66, Núm. 544, pp. 439-444
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Applications of bond-based 3D-chiral quadratic indices in QSAR studies related to central chirality codification
QSAR and Combinatorial Science, Vol. 28, Núm. 11-12, pp. 1465-1477
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Archetype cationic iridium complexes and their use in solid-state light-emitting electrochemical cells
Advanced Functional Materials, Vol. 19, Núm. 21, pp. 3456-3463
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Aromaticity of α-oligothiophenes and equivalent oligothienoacenes
Journal of Chemical Theory and Computation, Vol. 5, Núm. 7, pp. 1767-1775
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Binding of water-soluble, globular proteins to anionic model membranes
Journal of Molecular Structure, Vol. 924-926, Núm. C, pp. 274-284
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Characterization of the TiSiO4 structure and its pressure-induced phase transformations: Density functional theory study
Physical Review B - Condensed Matter and Materials Physics, Vol. 80, Núm. 9
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Chitosomes loaded with cranberry proanthocyanidins attenuate the bacterial lipopolysaccharide-induced expression of iNOS and COX-2 in raw 264.7 macrophages
Journal of Liposome Research, Vol. 19, Núm. 3, pp. 189-196
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Classification of complex molecules
Studies in Computational Intelligence, Vol. 205, pp. 243-315
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Comparative analysis of the electrostatics of the binding of cationic proteins to vesicles: Asymmetric location of anionic phospholipids
Analytica Chimica Acta, Vol. 654, Núm. 1, pp. 2-10
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Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases
Organic and Biomolecular Chemistry, Vol. 7, Núm. 3, pp. 460-468
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Construct optimization for protein NMR structure analysis using amide hydrogen/deuterium exchange mass spectrometry
Proteins: Structure, Function and Bioinformatics, Vol. 76, Núm. 4, pp. 882-894