Use of quantum-chemical descriptors to analyse reaction rate constants between organic chemicals and superoxide/hydroperoxyl (O2•−/HO2•)

Aqueous-phase photooxygenation of enes, amines, sulfides and polycyclic aromatics by singlet (a1Δg) oxygen: prediction of rate constants using orbital energies, substituent factors and quantitative structure–property relationships

(2017) Tom M. Nolte et al.   Environmental Chemistry

Mechanistic insights on how hydroquinone disarms OH and OOH radicals

(2017) Ðura Nakarada et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Importance of hydrogen bonding and aromaticity indices in QSAR modeling of the antioxidative capacity of selected (poly)phenolic antioxidants

(2017) Svetlana Jeremić et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Mechanism and kinetics for the reactions of methacrolein and methyl vinyl ketone with HO2 radical

(2017) Cuihong Sun et al.   NEW JOURNAL OF CHEMISTRY

Concerted double proton-transfer electron-transfer between catechol and superoxide radical anion

(2017) Jorge Quintero-Saumeth et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photochemical generation and decay kinetics of superoxide and hydrogen peroxide in the presence of standard humic and fulvic acids

(2017) Manabu Fujii et al.   WATER RESEARCH

QSARs for phenols and phenolates: oxidation potential as a predictor of reaction rate constants with photochemically produced oxidants

(2017) William A. Arnold et al.   Environmental Science-Processes & Impacts

Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals

(2017) Xiang Luo et al.   Environmental Science-Processes & Impacts

Superoxide Ion: Generation and Chemical Implications

(2016) Maan Hayyan et al.   CHEMICAL REVIEWS

Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report)

(2015) David A. Armstrong et al.   PURE AND APPLIED CHEMISTRY

QSAR models for antioxidant activity of new coumarin derivatives

(2015) P. Erzincan et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Superoxide chemistry revisited: synthesis of tetrachloro-substituted methylenenortricyclenes

(2014) Basavaraj M Budanur et al.   Beilstein Journal of Organic Chemistry

A strong steric hindrance effect on ground state, excited state, and charge separated state properties of a CuI-diimine complex captured by X-ray transient absorption spectroscopy

(2014) J. Huang et al.   DALTON TRANSACTIONS

Hydrogen-Atom Abstraction from a Model Amino Acid: Dependence on the Attacking Radical

(2014) Ruth I. J. Amos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QSAR and mechanisms of radical scavenging activity of phenolic and anilinic compounds using structural, electronic, kinetic, and thermodynamic parameters

(2014) Hussein M. Ali et al.   MEDICINAL CHEMISTRY RESEARCH

Radical Addition to Iminium Ions and Cationic Heterocycles

(2014) Johannes Tauber et al.   MOLECULES

Determination of the rate constant of hydroperoxyl radical reaction with phenol

(2014) Zsuzsanna Kozmér et al.   RADIATION PHYSICS AND CHEMISTRY

ChemoPy: freely available python package for computational biology and chemoinformatics

(2013) Dong-Sheng Cao et al.   BIOINFORMATICS

Proton-coupled electron transfer: classification scheme and guide to theoretical methods

(2012) Sharon Hammes-Schiffer   Energy & Environmental Science

Theoretical study of the pH-dependent antioxidant properties of vitamin C

(2012) Jon I. Mujika et al.   JOURNAL OF MOLECULAR MODELING

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Reduction mechanism of a coordinated superoxide by thiols in acidic media

(2010) Ritu Mishra et al.   DALTON TRANSACTIONS

Measurements of superoxide radical concentration and decay kinetics in the Gulf of Alaska

(2010) S. Paul Hansard et al.   DEEP-SEA RESEARCH PART I-OCEANOGRAPHIC RESEARCH PAPERS

Thermodynamic and kinetic considerations for the reaction of semiquinone radicals to form superoxide and hydrogen peroxide

(2010) Yang Song et al.   FREE RADICAL BIOLOGY AND MEDICINE

Kinetics of superoxide reactions with dissolved organic matter in tropical Atlantic surface waters near Cape Verde (TENATSO)

(2010) M. I. Heller et al.   JOURNAL OF GEOPHYSICAL RESEARCH

Synthesis, antioxidant evaluation, and quantitative structure–activity relationship studies of chalcones

(2010) P. M. Sivakumar et al.   MEDICINAL CHEMISTRY RESEARCH

Predicting pKa

(2009) Adam C. Lee et al.   Journal of Chemical Information and Modeling

Comparison of Nine Programs Predicting pKaValues of Pharmaceutical Substances

(2009) Chenzhong Liao et al.   Journal of Chemical Information and Modeling

DFT study of the reaction of quercetin with and radicals

(2009) Z. Dhaouadi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Determination of Superoxide in Seawater Using 2-Methyl-6-(4-methoxyphenyl)-3,7- dihydroimidazo[1,2-a]pyrazin-3(7H)-one Chemiluminescence

(2008) Andrew L. Rose et al.   ANALYTICAL CHEMISTRY

QSAR model for predicting radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes

(2008) Rui M.V. Abreu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Reversible Intramolecular Hydrogen Transfer between Cysteine Thiyl Radicals and Glycine and Alanine in Model Peptides: Absolute Rate Constants Derived from Pulse Radiolysis and Laser Flash Photolysis

(2008) Thomas Nauser et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Oxidative Reactivity Difference among the Metal Oxo and Metal Hydroxo Moieties: pH Dependent Hydrogen Abstraction by a Manganese(IV) Complex Having Two Hydroxide Ligands

(2008) Guochuan Yin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Correlation of Hydrogen-Atom Abstraction Reaction Efficiencies for Aryl Radicals with their Vertical Electron Affinities and the Vertical Ionization Energies of the Hydrogen-Atom Donors

(2008) Linhong Jing et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY