Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

(2017) Minju Lee et al.   Environmental Science-Processes & Impacts

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

Oxidation of Benzene by Persulfate in the Presence of Fe(III)- and Mn(IV)-Containing Oxides: Stoichiometric Efficiency and Transformation Products

(2016) Haizhou Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks

(2016) M. Belén Oviedo et al.   Journal of Chemical Theory and Computation

Impact of the Ultraviolet Photolysis of Monochloramine on 1,4-Dioxane Removal: New Insights into Potable Water Reuse

(2016) Samuel Patton et al.   Environmental Science & Technology Letters

Degradation of Pharmaceuticals and Metabolite in Synthetic Human Urine by UV, UV/H2O2, and UV/PDS

(2015) Ruochun Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular Mechanism of NDMA Formation from N,N-Dimethylsulfamide During Ozonation: Quantum Chemical Insights into a Bromide-Catalyzed Pathway

(2015) Daniela Trogolo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Perfluorooctanoic Acid Degradation Using UV–Persulfate Process: Modeling of the Degradation and Chlorate Formation

(2015) Yajie Qian et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Remediation of a winery wastewater combining aerobic biological oxidation and electrochemical advanced oxidation processes

(2015) Francisca C. Moreira et al.   WATER RESEARCH

Degradation rates of benzotriazoles and benzothiazoles under UV-C irradiation and the advanced oxidation process UV/H2O2

(2015) Sabrina Bahnmüller et al.   WATER RESEARCH

In Situ Chemical Oxidation of Contaminated Groundwater by Persulfate: Decomposition by Fe(III)- and Mn(IV)-Containing Oxides and Aquifer Materials

(2014) Haizhou Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Comparison of Halide Impacts on the Efficiency of Contaminant Degradation by Sulfate and Hydroxyl Radical-Based Advanced Oxidation Processes (AOPs)

(2014) Yi Yang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Taxonomic assessment of a toxic cyanobacteria shift in hypereutrophic Grand Lake St. Marys (Ohio, USA)

(2014) Morgan M. Steffen et al.   HARMFUL ALGAE

Formation of bromate in sulfate radical based oxidation: Mechanistic aspects and suppression by dissolved organic matter

(2014) Holger V. Lutze et al.   WATER RESEARCH

Kinetics and mechanisms of cylindrospermopsin destruction by sulfate radical-based advanced oxidation processes

(2014) Xuexiang He et al.   WATER RESEARCH

Efficient visible light photo-Fenton-like degradation of organic pollutants using in situ surface-modified BiFeO3 as a catalyst

(2013) Junjian An et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Synergetic effect of combination of AOP's (hydrodynamic cavitation and H2O2) on the degradation of neonicotinoid class of insecticide

(2013) Sunita Raut-Jadhav et al.   JOURNAL OF HAZARDOUS MATERIALS

Self-assembly of ordered water tetramers in an encapsulated [Br(H2O)12]− complex

(2012) Musabbir A. Saeed et al.   CHEMICAL COMMUNICATIONS

Degradation of Reactive Red 120 dye using hydrodynamic cavitation

(2011) Virendra Kumar Saharan et al.   CHEMICAL ENGINEERING JOURNAL

Detection of pharmaceutically active compounds in the rivers and tap water of the Madrid Region (Spain) and potential ecotoxicological risk

(2011) Y. Valcárcel et al.   CHEMOSPHERE

AC3Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor

(2011) Muhammet Işıklan et al.   CRYSTAL GROWTH & DESIGN

Standard Gibbs Free Energies of Reactions of Ozone with Free Radicals in Aqueous Solution: Quantum-Chemical Calculations

(2011) Sergej Naumov et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Linear Free Energy Relationships between Aqueous phase Hydroxyl Radical Reaction Rate Constants and Free Energy of Activation

(2011) Daisuke Minakata et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Removal of Pharmaceutical and Personal Care Products from Reverse Osmosis Retentate Using Advanced Oxidation Processes

(2011) Sihem Ben Abdelmelek et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Contamination levels of human pharmaceutical compounds in French surface and drinking water

(2011) S. Mompelat et al.   JOURNAL OF ENVIRONMENTAL MONITORING

Pharmaceuticals, hormones and bisphenol A in untreated source and finished drinking water in Ontario, Canada — Occurrence and treatment efficiency

(2011) Sonya Kleywegt et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Changes in precipitation with climate change

(2010) KE Trenberth   CLIMATE RESEARCH

Formation of an Amine-Water Cyclic Pentamer: A New Type of Water Cluster in a Polyazacryptand

(2010) Musabbir A. Saeed et al.   CRYSTAL GROWTH & DESIGN

Charge-Assisted Encapsulation of Two Chlorides by a Hexaprotonated Azamacrocycle

(2010) Md. Alamgir Hossain et al.   CRYSTAL GROWTH & DESIGN

Intermediates and Reaction Pathways from the Degradation of Microcystin-LR with Sulfate Radicals

(2010) Maria G. Antoniou et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Occurrence and removal of pharmaceuticals and hormones through drinking water treatment

(2010) Maria Huerta-Fontela et al.   WATER RESEARCH

Development of a Group Contribution Method To Predict Aqueous Phase Hydroxyl Radical (HO•) Reaction Rate Constants

(2009) Daisuke Minakata et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A novel homogeneous Fenton-like system with Fe(III)–phosphotungstate for oxidation of organic compounds at neutral pH values

(2009) Changha Lee et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Occurrence and fate of pharmaceutical products and by-products, from resource to drinking water

(2008) S. Mompelat et al.   ENVIRONMENT INTERNATIONAL

Pharmaceuticals and Endocrine Disrupting Compounds in U.S. Drinking Water

(2008) Mark J. Benotti et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A