Use of quantum-chemical descriptors to analyse reaction rate constants between organic chemicals and superoxide/hydroperoxyl (O2•−/HO2•)
Sign Up to like & getrecommendations! Published in 2018 at "Free Radical Research"
DOI: 10.1080/10715762.2018.1529867
Abstract: Abstract The reaction between superoxide (O2•−) and organic chemicals is of interest in many scientific disciplines including biology and synthetic chemistry, as well as for the evaluation of chemical fate in the environment. Due to… read more here.
Keywords: use quantum; quantum chemical; chemical descriptors; rate ... See more keywords
Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28020801
Abstract: The partition coefficients of drug and drug-like molecules between an aqueous and organic phase are an important property for developing new therapeutics. The predictive power of computational methods is used extensively to predict partition coefficients… read more here.
Keywords: calculations logpoctanol; chemical calculations; use quantum; prediction ... See more keywords