Quantitative structure-activity relationships for reactivities of sulfate and hydroxyl radicals with aromatic contaminants through single-electron transfer pathway.
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L. Chai | Chong-Jian Tang | Dong Chen | D. Dionysiou | Zongsu Wei | Richard Spinney | Ruiyang Xiao | F. Villamena | S. Luo | Chong-jian Tang
[1] L. Chai,et al. Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway , 2017 .
[2] L. Chai,et al. Quantitative structure–activity relationship for the apparent rate constants of aromatic contaminants oxidized by ferrate (VI) , 2017 .
[3] L. Chai,et al. A novel model to predict gas-phase hydroxyl radical oxidation kinetics of polychlorinated compounds. , 2017, Chemosphere.
[4] J. Chen,et al. The OH-initiated atmospheric chemical reactions of polyfluorinated dibenzofurans and polychlorinated dibenzofurans: A comparative theoretical study. , 2017, Chemosphere.
[5] J. Chen,et al. Photodegradation of Polyfluorinated Dibenzo-p-Dioxins in Organic Solvents: Experimental and Theoretical Studies. , 2016, Environmental science & technology.
[6] M. Schindler. A QSAR for the prediction of rate constants for the reaction of VOCs with nitrate radicals. , 2016, Chemosphere.
[7] Dong Chen,et al. Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single-descriptor based QSAR and DFT study. , 2016, Environmental pollution.
[8] Zhihui Yang,et al. Quantitative Structure--Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical. , 2015, Environmental science & technology.
[9] U. Gunten,et al. Development of Prediction Models for the Reactivity of Organic Compounds with Ozone in Aqueous Solution by Quantum Chemical Calculations: The Role of Delocalized and Localized Molecular Orbitals. , 2015, Environmental science & technology.
[10] M. Fan,et al. Sulfate Radical and Its Application in Decontamination Technologies , 2015 .
[11] G. Liang,et al. Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation , 2015, PloS one.
[12] Annia Galano,et al. Kinetics of radical‐molecule reactions in aqueous solution: A benchmark study of the performance of density functional methods , 2014, J. Comput. Chem..
[13] D. Fatta-Kassinos,et al. Degradation kinetics and mechanism of β-lactam antibiotics by the activation of H2O2 and Na2S2O8 under UV-254nm irradiation. , 2014, Journal of hazardous materials.
[14] Linda K. Weavers,et al. Kinetics and mechanism of sonochemical degradation of pharmaceuticals in municipal wastewater. , 2014, Environmental science & technology.
[15] Guiying Li,et al. Mechanism, kinetics and toxicity assessment of OH-initiated transformation of triclosan in aquatic environments. , 2014, Water research.
[16] P. Kamat,et al. Kinetics and mechanism of (•)OH mediated degradation of dimethyl phthalate in aqueous solution: experimental and theoretical studies. , 2014, Environmental science & technology.
[17] H. Luk,et al. Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach , 2014 .
[18] Dingyi Yu,et al. Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism , 2013, Journal of Molecular Modeling.
[19] A. Galano,et al. On the hydroperoxyl radical scavenging activity of two Edaravone derivatives: mechanism and kinetics , 2013 .
[20] G. Amy,et al. QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification. , 2013, Water research.
[21] Linda K. Weavers,et al. Factors Influencing Pharmaceutical and Personal Care Product Degradation in Aqueous Solution Using Pulsed Wave Ultrasound , 2013 .
[22] D. Dionysiou,et al. Destruction of cyanobacterial toxin cylindrospermopsin by hydroxyl radicals and sulfate radicals using UV-254 nm activation of hydrogen peroxide, persulfate and peroxymonosulfate , 2013 .
[23] A. Galano,et al. Free radical scavenger properties of α-mangostin: thermodynamics and kinetics of HAT and RAF mechanisms. , 2011, The journal of physical chemistry. B.
[24] D. Pratt,et al. Free radical oxidation of polyunsaturated lipids: New mechanistic insights and the development of peroxyl radical clocks. , 2011, Accounts of chemical research.
[25] Xianliang Qiao,et al. Quantum chemical investigation on the mechanism and kinetics of PBDE photooxidation by ·OH: a case study for BDE-15. , 2011, Environmental science & technology.
[26] L. K. Hardebeck,et al. Face-to-face arene-arene binding energies: dominated by dispersion but predicted by electrostatic and dispersion/polarizability substituent constants. , 2011, Journal of the American Chemical Society.
[27] R. Kumaresan,et al. Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study , 2011 .
[28] J. Crittenden,et al. Development of a group contribution method to predict aqueous phase hydroxyl radical (HO*) reaction rate constants. , 2009, Environmental science & technology.
[29] N. Russo,et al. A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion. , 2009, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.
[30] Jerzy Leszczynski,et al. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: a QSAR study. , 2009, Chemosphere.
[31] C. Cramer,et al. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions. , 2009, The journal of physical chemistry. B.
[32] Donald G Truhlar,et al. Performance of SM6, SM8, and SMD on the SAMPL1 test set for the prediction of small-molecule solvation free energies. , 2009, The journal of physical chemistry. B.
[33] N. Russo,et al. Theoretical and experimental investigation on the oxidation of gallic acid by sulfate radical anions. , 2008, The journal of physical chemistry. A.
[34] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[35] Donald G Truhlar,et al. Density functionals with broad applicability in chemistry. , 2008, Accounts of chemical research.
[36] W. J. Cooper,et al. Electron pulse radiolysis determination of hydroxyl radical rate constants with Suwannee River fulvic acid and other dissolved organic matter isolates. , 2007, Environmental science & technology.
[37] Competitive consecutive electron transfer in determination of ionization potentials: ketene derivatives. , 2006, The journal of physical chemistry. A.
[38] Shawn T. Brown,et al. Advances in methods and algorithms in a modern quantum chemistry program package. , 2006, Physical chemistry chemical physics : PCCP.
[39] M. Voronkov,et al. DFT(B3LYP) calculations of silatranes and their radical cations. First ionization potentials , 2005 .
[40] Nina Nikolova-Jeliazkova,et al. QSAR Applicability Domain Estimation by Projection of the Training Set in Descriptor Space: A Review , 2005, Alternatives to laboratory animals : ATLA.
[41] Emilio Benfenati,et al. QSAR Model for Predicting Pesticide Aquatic Toxicity , 2005, J. Chem. Inf. Model..
[42] J. Murray,et al. Relationships between aqueous acidities and computed surface-electrostatic potentials and local ionization energies of substituted phenols and benzoic acids , 2004 .
[43] Nino Russo,et al. Antioxidant Properties of Phenolic Compounds: H-Atom versus Electron Transfer Mechanism , 2004 .
[44] R. Andreozzi,et al. Advanced oxidation of the pharmaceutical drug diclofenac with UV/H2O2 and ozone. , 2004, Water research.
[45] Paola Gramatica,et al. The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models , 2003 .
[46] Alexander Golbraikh,et al. Rational selection of training and test sets for the development of validated QSAR models , 2003, J. Comput. Aided Mol. Des..
[47] Gun-Young Park,et al. Oxidation of pharmaceuticals during ozonation and advanced oxidation processes. , 2003, Environmental science & technology.
[48] J. Kohanoff,et al. Density functional theory: basics, new trends and applications , 2003 .
[49] G. DiLabio,et al. Predicting the activity of phenolic antioxidants: theoretical method, analysis of substituent effects, and application to major families of antioxidants. , 2001, Journal of the American Chemical Society.
[50] G. Tripathi. Electron-Transfer Component in Hydroxyl Radical Reactions Observed by Time Resolved Resonance Raman Spectroscopy† , 1998 .
[51] Y. Okuno,et al. Theoretical investigation of the mechanism of the baeyer-villiger reaction in nonpolar solvents. , 1997, Chemistry.
[52] M. Karelson,et al. Quantum-Chemical Descriptors in QSAR/QSPR Studies. , 1996, Chemical reviews.
[53] Thomas A. Halgren,et al. Merck molecular force field. IV. conformational energies and geometries for MMFF94 , 1996, J. Comput. Chem..
[54] J. Mittal,et al. Reactions of OH and SO4.bul.- with Some Halobenzenes and Halotoluenes: A Radiation Chemical Study , 1994 .
[55] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[56] Z. Alfassi,et al. Rate constants for reactions of SO4˙− radicals in acetonitrile , 1993 .
[57] T. Maruyama,et al. Comparative study of interaction mode of diazepines with human serum albumin and alpha 1-acid glycoprotein. , 1992, Journal of pharmaceutical sciences.
[58] R. W. Fessenden,et al. The mechanism of reaction of sulfate radical anion with some derivatives of benzoic acid , 1978 .
[59] T. Thomas,et al. ACIDITIES AND BASICITIES OF CARBOXYLIC ACIDS. CORRELATIONS BETWEEN CORE‐IONIZATION ENERGIES, PROTON AFFINITIES, AND GAS‐PHASE ACIDITIES , 1978 .
[60] R. W. Fessenden,et al. Rate constants and mechanism of reaction of sulfate radical anion with aromatic compounds , 2002 .
[61] R. Norman,et al. Electron spin resonance studies. Part XXV. Reactions of the sulphate radical anion with organic compounds , 1970 .
[62] I. Kolthoff,et al. The Chemistry of Persulfate. I. The Kinetics and Mechanism of the Decomposition of the Persulfate Ion in Aqueous Medium1 , 1951 .