Departament
QUÍMICA FÍSICA
Publicaciones (72) Publicaciones en las que ha participado algún/a investigador/a
2007
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A bibracchial lariat aza-crown ether as an abiotic catalyst of malonic acid enolization
New Journal of Chemistry, Vol. 31, Núm. 12, pp. 2065-2070
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A computational study of the protein-ligand interactions in CDK2 inhibitors: Using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity
Biophysical Journal, Vol. 92, Núm. 2, pp. 430-439
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A kinetic interpretation of a negative time constant in impedance equivalent circuits for the dissolution/passive transition
Electrochimica Acta, Vol. 52, Núm. 28, pp. 7903-7909
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A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase
Chemistry - A European Journal, Vol. 13, Núm. 27, pp. 7715-7724
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A theoretical study on the electronic structure of Au-XO (0,-1,+1) (X = C, N, and O) complexes: Effect of an external electric field
Journal of Physical Chemistry A, Vol. 111, Núm. 50, pp. 13255-13263
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A thermodynamic approach to study hydrogen-bonding interactions in solvent/solvent/polymer ternary systems
European Polymer Journal, Vol. 43, Núm. 1, pp. 231-242
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About the intrinsic photochemical properties of the 11-cis retinal chromophore: Computational clues for a trap state and a lever effect in Rhodopsin catalysis
Theoretical Chemistry Accounts, Vol. 118, Núm. 1, pp. 173-183
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An approximate theoretical impedance analysis of the anodic dissolution of nickel across nickel(II) stabilised by means of competitive anions
Electrochimica Acta, Vol. 52, Núm. 12, pp. 4062-4072
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Anodic dissolution of nickel across two consecutive electron transfers: Calculation of the Ni(I) intermediate concentration
Journal of the Electrochemical Society, Vol. 154, Núm. 7
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Asymptotic analysis of coagulation-fragmentation equations of carbon nanotube clusters
Nanoscale Research Letters, Vol. 2, Núm. 7, pp. 337-349
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Atom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
QSAR and Combinatorial Science, Vol. 26, Núm. 4, pp. 469-487
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Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
Journal of Molecular Graphics and Modelling, Vol. 26, Núm. 1, pp. 32-47
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Axonal loss is progressive and partly dissociated from lesion load in early multiple sclerosis
Neurology, Vol. 69, Núm. 1, pp. 63-67
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Bioinspired mineralization of inorganics from aqueous media controlled by synthetic polymers
Macromolecular Bioscience, Vol. 7, Núm. 2, pp. 163-173
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Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: Aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors
Journal of Computer-Aided Molecular Design, Vol. 21, Núm. 4, pp. 167-188
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Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues
Bioorganic and Medicinal Chemistry, Vol. 15, Núm. 11, pp. 3818-3824
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Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study
Journal of Physical Chemistry B, Vol. 111, Núm. 23, pp. 6479-6485
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Cluster origin of the transfer phenomena of single-wall carbon nanotubes
Journal of Computational and Theoretical Nanoscience, Vol. 4, Núm. 3, pp. 588-603
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Comments on the paper entitled 'The formulation and modelling of the anodic dissolution of zinc through adsorbed intermediates'by G.G. Láng, and G. Horányi [J. Electroanal. Chem. 583 (2005) 148-154]
Journal of Electroanalytical Chemistry, Vol. 600, Núm. 2, pp. 369-371
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Computer-aided rational design of catalytic antibodies: The 1F7 case
Angewandte Chemie - International Edition, Vol. 46, Núm. 1-2, pp. 286-290