Current trends in computational quantum chemistry studies on antioxidant radical scavenging activity
M Spiegel - Journal of Chemical Information and Modeling, 2022 - ACS Publications
The antioxidative nature of chemicals is now routinely studied using computational quantum
chemistry. Scientists are constantly proposing new approaches to investigate those …
chemistry. Scientists are constantly proposing new approaches to investigate those …
Determination of the absolute solvation free energy and enthalpy of the proton in solutions
The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …
great importance for biological and chemical processes in that solution. The absolute …
Theoretical exploration of VOCs removal mechanism by carbon nanotubes through persulfate-based advanced oxidation processes: Adsorption and catalytic …
Carbon-catalyzed persulfate activation for the removal of gaseous volatile organic
compounds (VOCs) has not been reported yet, and the corresponding fundamental …
compounds (VOCs) has not been reported yet, and the corresponding fundamental …
[HTML][HTML] The mechanistic insights into the role of pH and solvent on antiradical and prooxidant properties of polyphenols—Nine compounds case study
Polyphenols are the most widely intake exogenous antioxidants. Their properties prevent
the accumulation of radicals in the body and the development of oxidative stress, a …
the accumulation of radicals in the body and the development of oxidative stress, a …
How to Predict the pKa of Any Compound in Any Solvent
Acid–base properties of molecules in nonaqueous solvents are of critical importance for
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …
almost all areas of chemistry. Despite this very high relevance, our knowledge is still mostly …
Antioxidative mechanisms in chlorogenic acid
Although chlorogenic acid (5CQA) is an important ingredient of various foods and
beverages, mechanisms of its antioxidative action have not been fully clarified. Besides …
beverages, mechanisms of its antioxidative action have not been fully clarified. Besides …
Green one-pot synthesis of coumarin-hydroxybenzohydrazide hybrids and their antioxidant potency
Compounds from the plant world that possess antioxidant abilities are of special importance
for the food and pharmaceutical industry. Coumarins are a large, widely distributed group of …
for the food and pharmaceutical industry. Coumarins are a large, widely distributed group of …
Uncovering differences in hydration free energies and structures for model compound mimics of charged side chains of amino acids
Free energies of hydration are of fundamental interest for modeling and understanding
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …
[HTML][HTML] Computational study of synthetic and natural polymer additives—Antioxidant potential of BHA, TBHQ, BHT, and curcumin
The antioxidant potential of commonly used synthetic and natural antioxidant additives,
including butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), tert …
including butylated hydroxytoluene (BHT), butylated hydroxyanisole (BHA), tert …
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy …
TS Hofer, PH Hünenberger - The Journal of chemical physics, 2018 - pubs.aip.org
Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …