Benchmarking of DFT functionals for the kinetics and mechanisms of atmospheric addition reactions of OH radicals with phenyl and substituted phenyl-based organic pollutants

Effects of Atmospheric Water on ·OH-initiated Oxidation of Organophosphate Flame Retardants: A DFT Investigation on TCPP

(2017) Chao Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Atmospheric chemical reaction mechanism and kinetics of 1,2-bis(2,4,6-tribromophenoxy)ethane initiated by OH radical: a computational study

(2017) Qi Yu et al.   RSC Advances

Atmospheric oxidation of halogenated aromatics: comparative analysis of reaction mechanisms and reaction kinetics

(2017) Goran Kovacevic et al.   Environmental Science-Processes & Impacts

Atmospheric chemical reactions of alternatives of polybrominated diphenyl ethers initiated by OH: A case study on triphenyl phosphate

(2016) Qi Yu et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications

(2015) Luc Vereecken et al.   CHEMICAL REVIEWS

Quantum Chemical Study on ·Cl-Initiated Atmospheric Degradation of Monoethanolamine

(2015) Hong-Bin Xie et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Hydrolysis of Sulfur Dioxide in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study

(2015) Jingjing Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Atmospheric oxidation mechanism of chlorobenzene

(2014) Runrun Wu et al.   CHEMOSPHERE

Atmospheric Chemical Reactions of Monoethanolamine Initiated by OH Radical: Mechanistic and Kinetic Study

(2014) Hong-Bin Xie et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predicting Gaseous Reaction Rates of Short Chain Chlorinated Paraffins with ·OH: Overcoming the Difficulty in Experimental Determination

(2014) Chao Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Assessment of a Cost-Effective Approach to the Calculation of Kinetic and Thermodynamic Properties of Methyl Methacrylate Homopolymerization: A Comprehensive Theoretical Study

(2014) Guozhen Zhang et al.   Journal of Chemical Theory and Computation

Reactions of Benzene and 3-Methylpyrrole with the •OH and •OOH Radicals: An Assessment of Contemporary Density Functional Theory Methods

(2014) Geoffrey P. F. Wood et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atmospheric Oxidation Mechanism of Toluene

(2014) Runrun Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanisms and reaction-path dynamics of hydroxyl radical reactions with aromatic hydrocarbons: The case of chlorobenzene

(2013) Goran Kovacevic et al.   CHEMOSPHERE

Atmospheric Oxidation Mechanism of Phenol Initiated by OH Radical

(2013) Cui Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical studies of atmospheric reaction mechanisms in the troposphere

(2012) Luc Vereecken et al.   CHEMICAL SOCIETY REVIEWS

Effects of excited-state structures and properties on photochemical degradation of polybrominated diphenyl ethers: A TDDFT study

(2012) Se Wang et al.   CHEMOSPHERE

Atmospheric Chemical Reactions of 2,3,7,8-Tetrachlorinated Dibenzofuran Initiated by an OH Radical: Mechanism and Kinetics Study

(2012) Xiaomin Sun et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters

(2012) Jonas Elm et al.   Journal of Chemical Theory and Computation

Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene

(2012) Goran Kovacevic et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals

(2012) Haijie Cao et al.   Computational and Theoretical Chemistry

Quantum Chemical Investigation on the Mechanism and Kinetics of PBDE Photooxidation by ·OH: A Case Study for BDE-15

(2011) Jing Zhou et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Evaluation of DFT methods to study reactions of benzene with OH radical

(2011) Steve Scheiner   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions

(2011) Sebastian Schenker et al.   Journal of Chemical Theory and Computation

Theoretical study of mechanism and kinetics for the addition of hydroxyl radical to phenol

(2011) PengZhen Wu et al.   Science China-Chemistry

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

The benzene+OH potential energy surface: intermediates and transition states

(2010) David S. Hollman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetics of the Gas-Phase Reaction of OH with Chlorobenzene

(2009) Mikhail G. Bryukov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Explanation of Nonexponential OH Decay in Reactions with Benzene and Toluene under Pseudo-First-Order Conditions

(2008) Víctor Hugo Uc et al.   JOURNAL OF PHYSICAL CHEMISTRY A