Adriana Pérez-González

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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)
There is currently no doubt about the serious threat that oxidative stress (OS) poses to human health. Therefore, a crucial strategy to maintain a good health status is to identify molecules capable of offering protection against OS through chemical routes. Based on the known efficiency of the phenolic and melatonin (MLT) families of compounds as(More)
Two empirically fitted parameters have been derived for 74 levels of theory. They allow fast and reliable pKa calculations using only the Gibbs energy difference between an acid and its conjugated base in aqueous solution (ΔGs(BA)). The parameters were obtained by least-squares fits of ΔGs(BA) vs experimental pKa values for phenols, carboxylic acids, and(More)
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