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Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Accounts of chemical research, 2019-03, Vol.52 (3), p.605-614

2019

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Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy

The journal of physical chemistry. B, 2015-01, Vol.119 (1), p.238-256

2015

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Ozonation of Para-Substituted Phenolic Compounds Yields p‑Benzoquinones, Other Cyclic α,β-Unsaturated Ketones, and Substituted Catechols

Environmental science & technology, 2018-04, Vol.52 (8), p.4763-4773

2018

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Further transformation of the primary ozonation products of tramadol- and venlafaxine N-oxide: Mechanistic and structural considerations

The Science of the total environment, 2022-11, Vol.845, p.157259-157259, Article 157259

2022

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Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions

Physical chemistry chemical physics : PCCP, 2015-06, Vol.17 (22), p.14811-14826

2015

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Toxic effects of substituted p-benzoquinones and hydroquinones in in vitro bioassays are altered by reactions with the cell assay medium

Water research (Oxford), 2021-09, Vol.202, p.117415, Article 117415

2021

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Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-01, Vol.123 (2), p.517-536

2019

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Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods

Journal of chemical theory and computation, 2013-03, Vol.9 (3), p.1568-1579

2013

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Reactivity of BrCl, Br2, BrOCl, Br2O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Environmental science & technology, 2013-02, Vol.47 (3), p.1330-1338

2013

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Aqueous Oxidation of Sulfonamide Antibiotics: Aromatic Nucleophilic Substitution of an Aniline Radical Cation

Chemistry : a European journal, 2013-08, Vol.19 (34), p.11216-11223

2013

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Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

Journal of chemical theory and computation, 2012-06, Vol.8 (6), p.2165-2179

2012

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On the Nature of Interactions of Radicals with Polar Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12560-12568

2013

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Reactions of pyrrole, imidazole, and pyrazole with ozone: kinetics and mechanisms

Environmental science water research & technology, 2020-04, Vol.6 (4), p.976-992

2020

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Effects of water quality and ozone dosing on reaction pathways and ozonation products on the example of tramadol- and venlafaxine N-oxide

Chemical engineering journal (Lausanne, Switzerland : 1996), 2024-10, Vol.497, p.154622, Article 154622

2024

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Carbon, Hydrogen, and Nitrogen Isotope Fractionation During Light-Induced Transformations of Atrazine

Environmental science & technology, 2008-11, Vol.42 (21), p.7751-7756

2008

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Ozonation of Para-Substituted Phenolic Compounds Yields p-Benzoquinones, Other Cyclic a,ß-Unsaturated Ketones, and Substituted Catechols

Environmental science & technology, 2018-04, Vol.52 (8), p.4763

2018

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Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributionsElectronic supplementary information (ESI) available: Text pertaining to computational methods and figures pertaining to convergence of VIE quantities during the molecular dynamics simulation, as well as autocorrelation and normality plots of computed vertical gap quantities. Also included are plots of diabatic f

2015-05

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Correction to Reactivity of BrCl, Br 2 , BrOCl, Br 2 O and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Environmental science & technology, 2013-07, p.130723133558005

2013

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Reactivity of BrCl, Br 2 , BrOCl, Br 2 O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Environmental science & technology, 2013-02, Vol.47 (3), p.1330-1338

2013

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Reactivity of BrCl, Br^sub 2^, BrOCl, Br^sub 2^O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Environmental science & technology, 2013-02, Vol.47 (3), p.1330

2013

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Carbon, Hydrogen, and Nitrogen Isotope Fractionation During Light-Induced Transformations of Atrazine : Stable isotopes

Environmental science & technology, 2008, Vol.42 (21), p.7751-7756

2008

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Correction to Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Environmental science & technology, 2013-08, Vol.47 (15), p.8990-8990

2013

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Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy

Ozonation of Para-Substituted Phenolic Compounds Yields p‑Benzoquinones, Other Cyclic α,β-Unsaturated Ketones, and Substituted Catechols

Further transformation of the primary ozonation products of tramadol- and venlafaxine N-oxide: Mechanistic and structural considerations

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions

Toxic effects of substituted p-benzoquinones and hydroquinones in in vitro bioassays are altered by reactions with the cell assay medium

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods

Reactivity of BrCl, Br2, BrOCl, Br2O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Aqueous Oxidation of Sulfonamide Antibiotics: Aromatic Nucleophilic Substitution of an Aniline Radical Cation

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

On the Nature of Interactions of Radicals with Polar Molecules

Reactions of pyrrole, imidazole, and pyrazole with ozone: kinetics and mechanisms

Effects of water quality and ozone dosing on reaction pathways and ozonation products on the example of tramadol- and venlafaxine N-oxide

Carbon, Hydrogen, and Nitrogen Isotope Fractionation During Light-Induced Transformations of Atrazine

Ozonation of Para-Substituted Phenolic Compounds Yields p-Benzoquinones, Other Cyclic a,ß-Unsaturated Ketones, and Substituted Catechols

Correction to Reactivity of BrCl, Br 2 , BrOCl, Br 2 O and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Reactivity of BrCl, Br 2 , BrOCl, Br 2 O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Reactivity of BrCl, Br^sub 2^, BrOCl, Br^sub 2^O, and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

Carbon, Hydrogen, and Nitrogen Isotope Fractionation During Light-Induced Transformations of Atrazine : Stable isotopes

Correction to Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr Toward Dimethenamid in Solutions of Bromide + Aqueous Free Chlorine

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