Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry

Isomerization of Second-Generation Isoprene Peroxy Radicals: Epoxide Formation and Implications for Secondary Organic Aerosol Yields

(2017) Emma L. D’Ambro et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Products of Criegee intermediate reactions with NO2: experimental measurements and tropospheric implications

(2017) Rebecca L. Caravan et al.   FARADAY DISCUSSIONS

Sensitivity of tropospheric ozone to chemical kinetic uncertainties in air masses influenced by anthropogenic and biomass burning emissions

(2017) D. A. Ridley et al.   GEOPHYSICAL RESEARCH LETTERS

Highly Oxygenated Molecules from Atmospheric Autoxidation of Hydrocarbons: A Prominent Challenge for Chemical Kinetics Studies

(2017) Mikael Ehn et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

An Estimation of the Levels of Stabilized Criegee Intermediates in the UK Urban and Rural Atmosphere Using the Steady-State Approximation and the Potential Effects of These Intermediates on Tropospheric Oxidation Cycles

(2017) M. Anwar H. Khan et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural and thermochemical studies on CH3 SCH2 CHO, CH3 CH2 SCHO, CH3 SC(═O)CH3, and radicals corresponding to loss of H atom

(2017) Guanghui Song et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Isoprene Peroxy Radical Dynamics

(2017) Alexander P. Teng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unimolecular decay strongly limits the atmospheric impact of Criegee intermediates

(2017) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Products of Criegee intermediate reactions with NO2: experimental measurements and tropospheric implications

(2017) Rebecca L. Caravan et al.   FARADAY DISCUSSIONS

Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere

(2017) Max R. McGillen et al.   ACS Earth and Space Chemistry

Heteroatom Tuning of Bimolecular Criegee Reactions and Its Implications

(2016) Manoj Kumar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reactions between Criegee Intermediates and the Inorganic Acids HCl and HNO3 : Kinetics and Atmospheric Implications

(2016) Elizabeth S. Foreman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

Study of the Reaction Cl + Ethyl Formate at 700–950 Torr and 297 to 435 K: Product Distribution and the Kinetics of the Reaction C2H5OC(═O) → CO2 + C2H5

(2016) E. W. Kaiser   JOURNAL OF PHYSICAL CHEMISTRY A

Experimentally Determined Site-Specific Reactivity of the Gas-Phase OH and Cl + i-Butanol Reactions Between 251 and 340 K

(2016) Max R. McGillen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries

(2016) J. M. Simmie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atmospheric fates of Criegee intermediates in the ozonolysis of isoprene

(2016) Tran B. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydroxyl radical-induced formation of highly oxidized organic compounds

(2016) Torsten Berndt et al.   Nature Communications

New directions: Atmospheric chemical mechanisms for the future

(2015) Ajith Kaduwela et al.   ATMOSPHERIC ENVIRONMENT

Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications

(2015) Luc Vereecken et al.   CHEMICAL REVIEWS

Fusion of meteorological and air quality data extracted from the web for personalized environmental information services

(2015) Lasse Johansson et al.   ENVIRONMENTAL MODELLING & SOFTWARE

The physical chemistry of Criegee intermediates in the gas phase

(2015) David L. Osborn et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Perspective: Spectroscopy and kinetics of small gaseous Criegee intermediates

(2015) Yuan-Pern Lee   JOURNAL OF CHEMICAL PHYSICS

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

(2015) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

A Database of Formation Enthalpies of Nitrogen Species by Compound Methods (CBS-QB3, CBS-APNO, G3, G4)

(2015) John M. Simmie   JOURNAL OF PHYSICAL CHEMISTRY A

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

(2015) Michael P. Burke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Chemical Study of the Thermochemical Properties of Organophosphorous Compounds

(2015) A. Khalfa et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis

(2015) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermochemical Properties Enthalpy, Entropy, and Heat Capacity of C1–C4 Fluorinated Hydrocarbons: Fluorocarbon Group Additivity

(2015) Heng Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: Formation Enthalpies of Radicals

(2015) Kieran P. Somers et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical study of the reactions of Criegee intermediates with ozone, alkylhydroperoxides, and carbon monoxide

(2015) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adventures on the C 3 H 5 O potential energy surface: OH + propyne, OH + allene and related reactions

(2015) Judit Zádor et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths

(2015) Ahren W. Jasper et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Direct observation and kinetics of a hydroperoxyalkyl radical (QOOH)

(2015) J. D. Savee et al.   SCIENCE

Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-Pinene and Their Reactivity towards Sulfur Dioxide

(2014) Jennifer Ahrens et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rapid Autoxidation Forms Highly Oxidized RO2Radicals in the Atmosphere

(2014) Tuija Jokinen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Development and evaluation of the unified tropospheric–stratospheric chemistry extension (UCX) for the global chemistry-transport model GEOS-Chem

(2014) Sebastian D. Eastham et al.   ATMOSPHERIC ENVIRONMENT

Hydroxyl Radical Recycling in Isoprene Oxidation Driven by Hydrogen Bonding and Hydrogen Tunneling: The Upgraded LIM1 Mechanism

(2014) Jozef Peeters et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Kinetic Study of OH and O3 Formation in the Reaction of CH3C(O)O2 with HO2

(2014) C. B. M. Groß et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A large source of low-volatility secondary organic aerosol

(2014) Mikael Ehn et al.   NATURE

The kinetics of the gas-phase reactions of selected monoterpenes and cyclo-alkenes with ozone and the NO3 radical

(2013) D.J. Stewart et al.   ATMOSPHERIC ENVIRONMENT

Development of revised SAPRC aromatics mechanisms

(2013) William P.L. Carter et al.   ATMOSPHERIC ENVIRONMENT

Structure–activity relationship for the gas-phase reactions of NO3 radical with organic compounds: Update and extension to aldehydes

(2013) Jamila Kerdouci et al.   ATMOSPHERIC ENVIRONMENT

Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

(2013) Paschalis D. Paraskevas et al.   CHEMISTRY-A EUROPEAN JOURNAL

Regional and global impacts of Criegee intermediates on atmospheric sulphuric acid concentrations and first steps of aerosol formation

(2013) Carl J. Percival et al.   FARADAY DISCUSSIONS

Modeling the influence of alkane molecular structure on secondary organic aerosol formation

(2013) Bernard Aumont et al.   FARADAY DISCUSSIONS

Limited influence of dry deposition of semivolatile organic vapors on secondary organic aerosol formation in the urban plume

(2013) A. Hodzic et al.   GEOPHYSICAL RESEARCH LETTERS

Reaction of NO2 with Selected Conjugated Alkenes

(2013) François Bernard et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evolution of Structure–Reactivity Correlations for the Hydrogen Abstraction Reaction by Chlorine Atom

(2013) Marvin L. Poutsma   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Rate Coefficients for the OH + n-, i-, s-, and t-Butanol Reactions Measured Between 220 and 380 K: Non-Arrhenius Behavior and Site-Specific Reactivity

(2013) Max R. McGillen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Simplest Criegee Intermediate (H2C═O–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning

(2013) Michael C. McCarthy et al.   Journal of Physical Chemistry Letters

Autoxidation of Organic Compounds in the Atmosphere

(2013) John D. Crounse et al.   Journal of Physical Chemistry Letters

Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis

(2013) Craig A. Taatjes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides

(2013) Y.-H. Lin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

(2013) Branko Ruscic et al.   THEORETICAL CHEMISTRY ACCOUNTS

The regional atmospheric chemistry mechanism, version 2

(2012) Wendy S. Goliff et al.   ATMOSPHERIC ENVIRONMENT

Evaluation of laboratory kinetics and photochemical data for atmospheric chemistry applications

(2012) R. A. Cox   CHEMICAL SOCIETY REVIEWS

Theoretical studies of atmospheric reaction mechanisms in the troposphere

(2012) Luc Vereecken et al.   CHEMICAL SOCIETY REVIEWS

Laboratory studies of organic peroxy radical chemistry: an overview with emphasis on recent issues of atmospheric significance

(2012) John J. Orlando et al.   CHEMICAL SOCIETY REVIEWS

Thermochemical Properties and Bond Dissociation Energies of C3–C5 Cycloalkyl Hydroperoxides and Peroxy Radicals: Cycloalkyl Radical + 3O2 Reaction Thermochemistry

(2012) Itsaso Auzmendi-Murua et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Branching Ratios for the Reaction of Selected Carbonyl-Containing Peroxy Radicals with Hydroperoxy Radicals

(2012) Alam S. Hasson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atmospheric Fate of Methacrolein. 1. Peroxy Radical Isomerization Following Addition of OH and O2

(2012) John D. Crounse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unusually Fast 1,6-H Shifts of Enolic Hydrogens in Peroxy Radicals: Formation of the First-Generation C2 and C3 Carbonyls in the Oxidation of Isoprene

(2012) Jozef Peeters et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Database of Small Molecule Thermochemistry for Combustion

(2012) C. Franklin Goldsmith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultraviolet Spectrum and Photochemistry of the Simplest Criegee Intermediate CH2OO

(2012) Joseph M. Beames et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A theoretical study of the OH-initiated gas-phase oxidation mechanism of β-pinene (C10H16): first generation products

(2012) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The reaction of Criegee intermediates with NO, RO2, and SO2, and their fate in the atmosphere

(2012) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photo-Tautomerization of Acetaldehyde to Vinyl Alcohol: A Potential Route to Tropospheric Acids

(2012) D. U. Andrews et al.   SCIENCE

Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2

(2012) O. Welz et al.   SCIENCE

Winter ozone formation and VOC incremental reactivities in the Upper Green River Basin of Wyoming

(2011) William P.L. Carter et al.   ATMOSPHERIC ENVIRONMENT

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Modeling the Gas-Phase Thermochemistry of Organosulfur Compounds

(2011) Aäron G. Vandeputte et al.   CHEMISTRY-A EUROPEAN JOURNAL

Theoretical Studies on Reactions of the Stabilized H2COO with HO2and the HO2···H2O Complex

(2011) Bo Long et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactivity Trends within Alkoxy Radical Reactions Responsible for Chain Branching

(2011) Alexander C. Davis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peroxy radical isomerization in the oxidation of isoprene

(2011) John D. Crounse et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adventures in ozoneland: down the rabbit-hole

(2011) Neil M. Donahue et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Review of Tropospheric Atmospheric Chemistry and Gas-Phase Chemical Mechanisms for Air Quality Modeling

(2011) William R. Stockwell et al.   Atmosphere

Development of a condensed SAPRC-07 chemical mechanism

(2010) William P.L. Carter   ATMOSPHERIC ENVIRONMENT

Development of the SAPRC-07 chemical mechanism

(2010) William P.L. Carter   ATMOSPHERIC ENVIRONMENT

A Multidimensional Study of the Reaction CH2I+O2: Products and Atmospheric Implications

(2010) Tom J. Gravestock et al.   CHEMPHYSCHEM

Prediction of Rate Constants for Gas-Phase Reactions of Nitrate Radical with Organic Compounds: A New Structure-Activity Relationship

(2010) Jamila Kerdouci et al.   CHEMPHYSCHEM

Rate constants for hydrogen-abstraction by O˙H from n-butanol

(2010) Chong-Wen Zhou et al.   COMBUSTION AND FLAME

Model Representation of Secondary Organic Aerosol in CMAQv4.7

(2010) Annmarie G. Carlton et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Atmospheric chemistry of isopropyl formate and tert-butyl formate

(2010) Andre Silva Pimentel et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

The atmospheric oxidation of ethyl formate and ethyl acetate over a range of temperatures and oxygen partial pressures

(2010) John J. Orlando et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of the Role of Bicyclic Peroxy Radicals in the Oxidation Mechanism of Toluene

(2010) Adam W. Birdsall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Collisional Energy Transfer Probability DensitiesP(E,J;E′,J′) for Monatomics Colliding with Large Molecules

(2010) John R. Barker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A large atomic chlorine source inferred from mid-continental reactive nitrogen chemistry

(2010) Joel A. Thornton et al.   NATURE

Temperature-dependent ozonolysis kinetics of selected alkenes in the gas phase: an experimental and structure–activity relationship (SAR) study

(2010) Kimberley E. Leather et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A structure–activity relationship for the rate coefficient of H-migration in substituted alkoxy radicals

(2010) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure–activity relationship (SAR) for the prediction of gas-phase ozonolysis rate coefficients: an extension towards heteroatomic unsaturated species

(2010) Max R. McGillen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetics of elementary reactions in low-temperature autoignition chemistry

(2010) Judit Zádor et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Kinetic study of the reactions of Cl atoms with α,β-unsaturated carbonyl compounds at atmospheric pressure and structure activity relations (SARs)

(2009) Mariano A. Teruel et al.   CHEMICAL PHYSICS LETTERS

Ab Initio Calculations of Carbon-Containing Species and Comparison with Group Additivity Results. Part II. C4Species

(2009) Alexander Burcat   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Thermochemistry of Radicals and Molecules Relevant to Atmospheric Chemistry: Determination of Group Additivity Values using G3//B3LYP Theory

(2009) Shumaila S. Khan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evidence of Formation of Bicyclic Species in the Early Stages of Atmospheric Benzene Oxidation

(2009) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The gas-phase ozonolysis of β-caryophyllene (C15H24). Part II: A theoretical study

(2009) T. L. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the gas-phase ozonolysis of β-pinene (C10H16)

(2009) T. L. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

HOx radical regeneration in the oxidation of isoprene

(2009) J. Peeters et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Decomposition of substituted alkoxy radicals—part I: a generalized structure–activity relationship for reaction barrier heights

(2009) L. Vereecken et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unexpected Epoxide Formation in the Gas-Phase Photooxidation of Isoprene

(2009) F. Paulot et al.   SCIENCE

Gas-phase rate coefficients for reactions of NO3, OH, O3 and O(3P) with unsaturated alcohols and ethers: Correlations and structure–activity relations (SARs)

(2008) C PFRANG et al.   ATMOSPHERIC ENVIRONMENT

A Common Representative Intermediates (CRI) mechanism for VOC degradation. Part 1: Gas phase mechanism development

(2008) M.E. Jenkin et al.   ATMOSPHERIC ENVIRONMENT

The gas-phase ozonolysis of unsaturated volatile organic compounds in the troposphere

(2008) David Johnson et al.   CHEMICAL SOCIETY REVIEWS

Impact of an Updated Carbon Bond Mechanism on Predictions from the CMAQ Modeling System: Preliminary Assessment

(2008) Golam Sarwar et al.   Journal of Applied Meteorology and Climatology

Thermochemical Properties and Group Values for Nitrogen-Containing Molecules

(2008) Robert W. Ashcraft et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure–activity relationship (SAR) for the gas-phase ozonolysis of aliphatic alkenes and dialkenes

(2008) Max R. McGillen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Formation of a Criegee intermediate in the low-temperature oxidation of dimethyl sulfoxide

(2008) Rubik Asatryan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS