Adriana Pérez-González

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Several aspects related to the antioxidant activity of ellagic acid were investigated using the density functional theory. It was found that this compound is unusually versatile for protecting against the toxic effects caused by oxidative stress. Ellagic acid, in aqueous solution at physiological pH, is able of deactivating a wide variety of free radicals,(More)
The reactions of OH radicals with the neutral and anionic forms of Edaravone (3-methyl-1-phenyl-2-pyrazolin-5-one, EDA) have been studied using Density Functional Theory. Different mechanisms and reaction sites have been considered. The overall rate constant was found to be diffusion-limited (1.35 × 10(10) M(-1) s(-1), in aqueous solution), and in excellent(More)
To Professor José Luis Gázquez Mateos for being a great example and a constant motivation. We sincerely thank him for sharing his kindness and knowledge with all of us. Abstract. Several chemical descriptors have been evaluated for thirty polyphenols within the frame of the Density Functional Theory (DFT). They were used to investigate the donor and(More)
Free-radical scavenging by tryptophan and eight of its metabolites through electron transfer was investigated in aqueous solution at physiological pH, using density functional theory and the Marcus theory. A test set of 30 free radicals was employed. Thermochemical and kinetic data on the corresponding reactions are provided here for the first time. Two(More)
The density functional theory (DFT) was used to investigate the chemical behavior of C60 hosting neutral guest molecules (NGM). The deformed atoms in molecules (DAM) allowed identifying the regions of electron density depletion and accumulation. The studied NGM are CH4, NH3, H2O, and HF. Based on dipole moment and polarizabilities analyses it is predicted(More)
The electron-donating capability (EDC) and the ease of deprotonation (ED) of 26 edaravone derivatives have been evaluated. Their first ionization energies have been used to assess their EDC. Four different approaches to obtain vertical ionization energies were tested, using a set of structurally related compounds. Those based on the electron propagator(More)
The appearance of the Acheulean is one of the hallmarks of human evolution. It represents the emergence of a complex behavior, expressed in the recurrent manufacture of large-sized tools, with standardized forms, implying more advance forethought and planning by hominins than those required by the precedent Oldowan technology. The earliest known evidence of(More)
DFT calculations have been performed to examine both direct and cluster-assisted methane C-H bond activation by Nb+ and Ta+ cations. The commonly accepted dehydrogenation pathways, that are oxidative addition and reductive elimination, have been studied in detail for methane ligated clusters M(CH4)n+ (M = Nb, Ta and n = 1-4). For the second H atom transfer(More)
Gran Dolina is a cavity infilled by at least 25 m of Pleistocene sediments. This sequence contains the TD6 stratigraphic unit, whose records include around 170 hominin bones that have allowed the definition of a new species, Homo antecessor. This fossil accumulation was studied as a single assemblage and interpreted as a succession of several human home(More)
The performance of several direct and indirect computational strategies for the calculation of the first ionization energies (IEs) of free radicals and adiabatic detachment energies of their anions has been tested using experimental data as references. The outer valence Green's function and the partial third-order approximations, which are based on electron(More)