Antioxidants are a class of chemical compounds with particular chemico-physical properties
that make them suitable for reducing oxidative stress. In this work we report the rotational …

Quantum calculations (mainly DFT) and molecular dynamics are increasingly effective tools
to evaluate the physico-chemical properties of natural and bio-inspired antioxidants …

Theoretical and experimental studies on the energetic, structural and some other relevant
physicochemical properties of the antioxidant tyrosol (1), hydroxytyrosol (1 OH) molecules …

The paper describes a DFT/B3LYP study, in the liquid phase,[using the PCM continuum
model] on the O− H bond dissociation enthalpy (BDE) and ionization energy (IE) parameter …

In the human body, free radicals or reactive oxygen species (ROS) can be generated
excessively and lead thereafter to many diseases. However, it was proved that 3, 4 …

The conformers of the 2-, 3-and 4-substituted phenolic cation radicals, 2-X-, 3-X-and 4-X-
ArOH+, and the respective phenoxyl radicals, ArO, the intramolecular hydrogen bond …

Results from theoretical study of hydrogen abstraction from phenol and toluene by the
hydroperoxyl radical are reported. The free radical reactions considered have rates differing …

The tunnel effect in chemical reactions [1] is one prominent example where it is obvious that
the classical molecular dynamics description for chemistry and biochemistry [2] has to be …

Chemical modification of magnolol, an uncommon dimeric neolignan contained in Magnolia
genus trees, provides a unique array of polyphenols having interesting biological activity …

An ab initio molecular orbital theory has been applied to a study of the hydrogen
abstractions of phenolic antioxidants in the chain process of autoxidation. The optimum …