Departament
QUÍMICA FÍSICA
Publicaciones (96) Publicaciones en las que ha participado algún/a investigador/a
2006
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A theoretical analysis of rate constants and kinetic isotope effects corresponding to different reactant valleys in lactate dehydrogenase
Journal of the American Chemical Society, Vol. 128, Núm. 51, pp. 16851-16863
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A topology-constrained distance network algorithm for protein structure determination from NOESY data
Proteins: Structure, Function and Genetics, Vol. 62, Núm. 3, pp. 587-603
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Ab initio determination of the ionization potentials of DNA and RNA nucleobases
Journal of Chemical Physics, Vol. 125, Núm. 8
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Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force
Journal of Physical Chemistry A, Vol. 110, Núm. 2, pp. 503-509
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An observation of interest relative to the practice of spectroscopic measurements in multiple sclerosis [3]
American Journal of Neuroradiology
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An overlooked property of plot methods
Journal of Mathematical Chemistry, Vol. 39, Núm. 3-4, pp. 475-484
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Anodic growth of passive layers on steel rebars in an alkaline medium simulating the concrete pores
Electrochimica Acta, Vol. 52, Núm. 1, pp. 47-53
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Application of a mathematical topological pattern of antihistaminic activity for the selection of new drug candidates and pharmacology assays
Journal of Medicinal Chemistry, Vol. 49, Núm. 12, pp. 3667-3673
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Assigning wave functions to graphs: A way to introduce novel topological indices
Match, Vol. 56, Núm. 3, pp. 509-518
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Atom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set
Bioorganic and Medicinal Chemistry, Vol. 14, Núm. 7, pp. 2398-2408
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Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
Journal of Computer-Aided Molecular Design, Vol. 20, Núm. 10-11, pp. 685-701
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Calculation of the rate constants of nickel electrodissolution in acid medium from EIS
Journal of Solid State Electrochemistry, Vol. 10, Núm. 11, pp. 920-928
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Calculations of organic-solvent dispersions of single-wall carbon nanotubes
International Journal of Quantum Chemistry
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Carbon nanorings: A challenge to theoretical chemistry
ChemPhysChem, Vol. 7, Núm. 12, pp. 2503-2507
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Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis
Biochemistry, Vol. 45, Núm. 50, pp. 14917-14925
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Changeover during in situ compositional modulation of hexacyanoferrate (Prussian blue) material
Journal of the American Chemical Society, Vol. 128, Núm. 51, pp. 17146-17152
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Cluster origin of the solubility of single-wall carbon nanotubes
Structure and Properties of Clusters: From a few Atoms to Nanoparticles (CRC Press), pp. 187-192
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Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction
Journal of Physical Chemistry B, Vol. 110, Núm. 41, pp. 20686-20692
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Comparative study between IR and UV laser radiation applied to the removal of graffitis on urban buildings
Applied Surface Science, Vol. 252, Núm. 8, pp. 2782-2793
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Compatibility between polystyrene copolymers and polymers in solution via hydrogen bonding
European Polymer Journal, Vol. 42, Núm. 10, pp. 2807-2823