相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Thermal decomposition of perfluorinated carboxylic acids: Kinetic model and theoretical requirements for PFAS incineration
Mohammednoor Altarawneh et al.
CHEMOSPHERE (2022)
Automatic Approach to Explore the Multireaction Mechanism for Medium-Sized Bimolecular Reactions via Collision Dynamics Simulations and Transition State Searches
Qinghai Cui et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
New theoretical investigation of mechanism, kinetics, and toxicity in the degradation of dimetridazole and ornidazole by hydroxyl radicals in aqueous phase
Junfang Yao et al.
JOURNAL OF HAZARDOUS MATERIALS (2022)
Degradation evaluation of acrylamide in advanced oxidation processes based on theoretical method: Mechanisms, kinetics, toxicity evaluation and the role of soil particles
Xueyu Wang et al.
JOURNAL OF HAZARDOUS MATERIALS (2022)
Temperature-dependent profiles of dioxin-like toxicants from combustion of brominated flame retardants
Mohammednoor Altarawneh
JOURNAL OF HAZARDOUS MATERIALS (2022)
Biochar for agronomy, animal farming, anaerobic digestion, composting, water treatment, soil remediation, construction, energy storage, and carbon sequestration: a review
Ahmed Osman et al.
ENVIRONMENTAL CHEMISTRY LETTERS (2022)
Theoretical insights into the degradation of swep by hydroxyl radicals in atmosphere and water environment: Mechanisms, kinetics and toxicity
Zexiu An et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2022)
Mixed oxidation of aqueous nonylphenol and triclosan by thermally activated persulfate: Reaction kinetics and formation of co-oligomerization products
Yumeng Qi et al.
CHEMICAL ENGINEERING JOURNAL (2021)
Quantum chemical study of the mechanisms, kinetics, and ecotoxicity assessment of OH radical-initiated reactions of 2,2′,4,4′,5,5′ -hexabrominated diphenyl ether (BDE-153) in atmosphere and wastewater
Junfang Yao et al.
CHEMICAL ENGINEERING JOURNAL (2021)
Effective degradation of 2,4-dihydroxybenzophenone by zero-valent iron powder (Fe0)-activated persulfate in aqueous solution: Kinetic study, product identification and theoretical calculations
Mengting Zou et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2021)
Experimental and theoretical studies into the hydroxyl radical mediated transformation of propylparaben to methylparaben in the presence of dissolved organic matter surrogate
Yingyao He et al.
WATER RESEARCH (2021)
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
Yan Wang et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Theoretical insights into the degradation of tyrosol stimulated by hydroxyl and sulfate radicals in wastewater and ecotoxicity evaluation
Xiaofei Bo et al.
JOURNAL OF CLEANER PRODUCTION (2021)
Mechanisms, kinetics and eco-toxicity assessment of singlet oxygen, sulfate and hydroxyl radicals-initiated degradation of fenpiclonil in aquatic environments
Jiaoxue Yang et al.
JOURNAL OF HAZARDOUS MATERIALS (2021)
Theoretical Calculation on the Reaction Mechanisms, Kinetics and Toxicity of Acetaminophen Degradation Initiated by Hydroxyl and Sulfate Radicals in the Aqueous Phase
Mengmeng Xu et al.
TOXICS (2021)
Different activation methods in sulfate radical-based oxidation for organic pollutants degradation: Catalytic mechanism and toxicity assessment of degradation intermediates
Wenqi Wang et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2021)
Upcycling brewer's spent grain waste into activated carbon and carbon nanotubes for energy and other applications via two-stage activation
Ahmed Osman et al.
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY (2020)
DFT analysis on the removal of dimethylbenzoquinones in atmosphere and water environments:. •OH-initiated oxidation and captured by (TiO2)n clusters (n=1-6)
Feng-Yang Bai et al.
JOURNAL OF HAZARDOUS MATERIALS (2020)
Theoretical investigation on the degradation of dibutyl phthalate initiated by •OH and SO4•- in aqueous solution: Mechanism, kinetics and ecotoxicity assessment
Jianfei Sun et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Degradation of prosulfocarb by hydroxyl radicals in gas and aqueous phase: Mechanisms, kinetics and toxicity
Xiaofei Bo et al.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY (2020)
Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution
Qiong Mei et al.
JOURNAL OF HAZARDOUS MATERIALS (2020)
An experimental and theoretical study on the degradation of clonidine by hydroxyl and sulfate radicals
Ruiyang Xiao et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2020)
The production and application of carbon nanomaterials from high alkali silicate herbaceous biomass
Ahmed Osman et al.
SCIENTIFIC REPORTS (2020)
Enhanced oxidative degradation of decabromodiphenyl ether in soil by coupling Fenton-persulfate processes: Insights into degradation products and reaction mechanisms
Nannan Wu et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2020)
Synthesis of nitrogen -doped Ceria nanoparticles in deep eutectic solvent for the degradation of sulfamethaxazole under solar irradiation and additional antibacterial activities
Jibran Iqbal et al.
CHEMICAL ENGINEERING JOURNAL (2020)
Indirect photodegradation of fludioxonil by hydroxyl radical and singlet oxygen in aquatic environment: Mechanism, photoproducts formation and eco-toxicity assessment
Jiaoxue Yang et al.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY (2020)
DEET degradation in UV/monochloramine process: Kinetics, degradation pathway, toxicity and energy consumption analysis
Tianxin Zhu et al.
CHEMOSPHERE (2020)
Ozonation of diclofenac in the aqueous solution: Mechanism, kinetics and ecotoxicity assessment
Zhaoxu Qiu et al.
ENVIRONMENTAL RESEARCH (2020)
Theoretical investigation on the contribution of HO•, SO4•- and CO3•- radicals to the degradation of phenacetin in water: Mechanisms, kinetics, and toxicity evaluation
Mingxue Li et al.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY (2020)
Degradation of sulfadimethoxine by permanganate in aquatic environment: Influence factors, intermediate products and theoretical study
Jugui Zhuang et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2019)
In-situ dual applications of ionic liquid coated Co2+ and Fe3+ co-doped TiO2: Superior photocatalytic degradation of ofloxacin at pilot scale level and enhanced peroxidase like activity for calorimetric biosensing
Murtaza Sayed et al.
JOURNAL OF MOLECULAR LIQUIDS (2019)
Rate Constants and Mechanisms of the Reactions of Cl• and Cl2•- with Trace Organic Contaminants
Yu Lei et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2019)
Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment
Qiong Mei et al.
CHEMICAL ENGINEERING JOURNAL (2019)
Theoretical study on the reaction of anthracene with sulfate radical and hydroxyl radical in aqueous solution
Wen Liu et al.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY (2019)
Feasibility of carbon-doped BN nanosheets as photocatalyst for degradation of 4-chloroguaiacol and ecotoxicity fate during indirect photochemical transformation
Bo Wei et al.
JOURNAL OF CATALYSIS (2019)
Theoretical study on the mechanisms, kinetics and ecotoxicity assessment of OH-initiated reactions of guaiacol in atmosphere and wastewater
Zexiu An et al.
SCIENCE OF THE TOTAL ENVIRONMENT (2019)
Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms
Peter R. Tentscher et al.
ACCOUNTS OF CHEMICAL RESEARCH (2019)
The combination of ferrate(VI) and sulfite as a novel advanced oxidation process for enhanced degradation of organic contaminants
Shaofang Sun et al.
CHEMICAL ENGINEERING JOURNAL (2018)
Quantitative structure-activity relationships for reactivities of sulfate and hydroxyl radicals with aromatic contaminants through single-electron transfer pathway
Shuang Luo et al.
JOURNAL OF HAZARDOUS MATERIALS (2018)
Toxicities, kinetics and degradation pathways investigation of ciprofloxacin degradation using iron-mediated H2O2 based advanced oxidation processes
Noor S. Shah et al.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION (2018)
Degradation of selected emerging contaminants by UV-activated persulfate: Kinetics and influence of matrix constituents
Juan L. Acero et al.
SEPARATION AND PURIFICATION TECHNOLOGY (2018)
Mechanistic studies of mercury adsorption and oxidation by oxygen over spinel-type MnFe2O4
Yingju Yang et al.
JOURNAL OF HAZARDOUS MATERIALS (2017)
Mechanistic insight into reactivity of sulfate radical with aromatic contaminants through single-electron transfer pathway
Shuang Luo et al.
CHEMICAL ENGINEERING JOURNAL (2017)
Degradation of DEET in aqueous solution by water falling film dielectric barrier discharge : Effect of three operating modes and analysis of the mechanism and degradation pathway
Zhongqing Yu et al.
CHEMICAL ENGINEERING JOURNAL (2017)
Mechanism of mercury-iodine species binding on carbonaceous surface: Insight from density functional theory study
Wenqi Qu et al.
CHEMICAL ENGINEERING JOURNAL (2016)
Degradation of DEET and Caffeine under UV/Chlorine and Simulated Sunlight/Chlorine Conditions
Peizhe Sun et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2016)
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Theoretical study of adsorption of amino acids on graphene and BN sheet in gas and aqueous phase with empirical DFT dispersion correction
Preeti Singla et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Theoretical investigation on the kinetics and mechanisms of hydroxyl radical-induced transformation of parabens and its consequences for toxicity: Influence of alkyl-chain length
Yanpeng Gao et al.
WATER RESEARCH (2016)
Eco-toxicity and human estrogenic exposure risks from •OH-initiated photochemical transformation of four phthalates in water: A computational study
Yanpeng Gao et al.
ENVIRONMENTAL POLLUTION (2015)
Adsorption of 4-n-Nonylphenol and Bisphenol-A on Magnetic Reduced Graphene Oxides: A.Combined Experimental and Theoretical Studies
Zhongxiu Jin et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2015)
KiSThelP: A Program to Predict Thermodynamic Properties and Rate Constants from Quantum Chemistry Results
Sebastien Canneaux et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2014)
Computational consideration on advanced oxidation degradation of phenolic preservative, methylparaben, in water: mechanisms, kinetics, and toxicity assessments
Yanpeng Gao et al.
JOURNAL OF HAZARDOUS MATERIALS (2014)
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Stephen J. Klippenstein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Chemical oxidation of N,N-diethyl-m-toluamide by sulfate radical-based oxidation: kinetics and mechanism of degradation
K. S. Tay et al.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY (2013)
Modeling the photodegradation of emerging contaminants in waters by UV radiation and UV/H2O2 system
F. Javier Benitez et al.
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING (2013)
Methods for reactive oxygen species (ROS) detection in aqueous environments
Justina M. Burns et al.
AQUATIC SCIENCES (2012)
Lack of Influence of Extracellular Polymeric Substances (EPS) Level on Hydroxyl Radical Mediated Disinfection of Escherichia coli
Amy S. Gong et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2012)
OH Radical Scavenging Activity of Edaravone: Mechanism and Kinetics
Adriana Perez-Gonzalez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Degradation of DEET by ozonation in aqueous solution
Kheng Soo Tay et al.
CHEMOSPHERE (2009)
Temporal concentration changes of DEET, TCEP, terbutryn, and nonylphenols in freshwater streams of Hesse, Germany: possible influence of mandatory regulations and voluntary environmental agreements
Kristin Quednow et al.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH (2009)
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
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Free-radical-induced oxidative and reductive degradation of N,N′-diethyl-m-toluamide (DEET): Kinetic studies and degradation pathway
Weihua Song et al.
WATER RESEARCH (2009)
ECOSAR model performance with a large test set of industrial chemicals
Peter Reuschenbach et al.
CHEMOSPHERE (2008)
Insect odorant receptors are molecular targets of the insect repellent DEET
Mathias Ditzen et al.
SCIENCE (2008)
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
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
A review of bioconcentration factor (BCF) and bioaccumulation factor (BAF) assessments for organic chemicals in aquatic organisms
Jon A. Arnot et al.
ENVIRONMENTAL REVIEWS (2006)
Modeling the kinetics of bimolecular reactions
Antonio Fernandez-Ramos et al.
CHEMICAL REVIEWS (2006)
Lipophilic organic contaminants in the Rhine river, Germany
J Schwarzbauer et al.
WATER RESEARCH (2005)
Widespread detection of N,N-diethyl-m-toluamide in US streams:: Comparison with concentrations of pesticides, personal care products, and other organic wastewater compounds
MW Sandstrom et al.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY (2005)
Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method
HP Hratchian et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Accurate reaction paths using a Hessian based predictor-corrector integrator
HP Hratchian et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Genotoxicity studies on permethrin, DEET and diazinon in primary human nasal mucosal cells
M Tisch et al.
EUROPEAN ARCHIVES OF OTO-RHINO-LARYNGOLOGY (2002)
Toxic encephalopathy associated with use of DEET insect repellents: a case analysis of its toxicity in children
G Briassoulis et al.
HUMAN & EXPERIMENTAL TOXICOLOGY (2001)