H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation

The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene

(2017) Yang Li et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Recombination of aromatic radicals with molecular oxygen

(2017) Feng Zhang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures

(2017) Yingjia Zhang et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

From theoretical reaction dynamics to chemical modeling of combustion

(2017) Stephen J. Klippenstein   PROCEEDINGS OF THE COMBUSTION INSTITUTE

A comprehensive experimental and modeling study of isobutene oxidation

(2016) Chong-Wen Zhou et al.   COMBUSTION AND FLAME

Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene

(2016) Shu-Hao Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. I. Flow reactor pyrolysis and jet stirred reactor oxidation

(2015) Wenhao Yuan et al.   COMBUSTION AND FLAME

An experimental and modeling study of propene oxidation. Part 2: Ignition delay time and flame speed measurements

(2015) Sinéad M. Burke et al.   COMBUSTION AND FLAME

Investigation on the pyrolysis and oxidation of toluene over a wide range conditions. II. A comprehensive kinetic modeling study

(2015) Wenhao Yuan et al.   COMBUSTION AND FLAME

OpenSMOKE++ : An object-oriented framework for the numerical modeling of reactive systems with detailed kinetic mechanisms

(2015) A. Cuoci et al.   COMPUTER PHYSICS COMMUNICATIONS

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen

(2015) C. Franklin Goldsmith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An experimental and modeling study of propene oxidation. Part 1: Speciation measurements in jet-stirred and flow reactors

(2014) Sinéad M. Burke et al.   COMBUSTION AND FLAME

Improved Kinetic Model of the Low-Temperature Oxidation of n-Heptane

(2014) Matteo Pelucchi et al.   ENERGY & FUELS

Reduced Kinetic Schemes of Complex Reaction Systems: Fossil and Biomass-Derived Transportation Fuels

(2014) ELISEO RANZI et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

The outlook for fuels for internal combustion engines

(2014) Gautam T Kalghatgi   International Journal of Engine Research

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

(2014) Branko Ruscic   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

An experimental and detailed chemical kinetic modeling study of hydrogen and syngas mixture oxidation at elevated pressures

(2013) Alan Kéromnès et al.   COMBUSTION AND FLAME

Comprehensive chemical kinetic modeling of toluene reference fuels oxidation

(2013) J.C.G. Andrae   FUEL

Laminar burning velocity of gasoline and the gasoline surrogate components iso-octane, n-heptane and toluene

(2013) L. Sileghem et al.   FUEL

Laminar burning velocity of gasolines with addition of ethanol

(2013) P. Dirrenberger et al.   FUEL

A Hierarchical and Comparative Kinetic Modeling Study of C1− C2Hydrocarbon and Oxygenated Fuels

(2013) Wayne K. Metcalfe et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions

(2013) Yuri Georgievskii et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rate constants for reactions of ethylbenzene with hydroperoxyl radical

(2012) Mohammednoor Khalil Altarawneh et al.   COMBUSTION AND FLAME

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals

(2012) Oleg A. Vydrov et al.   Journal of Chemical Theory and Computation

Hierarchical and comparative kinetic modeling of laminar flame speeds of hydrocarbon and oxygenated fuels

(2012) E. Ranzi et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

Rate constants for hydrogen abstraction reactions by the hydroperoxyl radical from methanol, ethenol, acetaldehyde, toluene, and phenol

(2011) Mohammednoor Altarawneh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fulvenallene Decomposition Kinetics

(2011) Daniela Polino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analysis of the Reactivity on the C7H6Potential Energy Surface

(2011) Daniela Polino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pressure-Dependent OH Yields in Alkene + HO2Reactions: A Theoretical Study

(2011) Judit Zádor et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toluene and benzyl decomposition mechanisms: elementary reactions and kinetic simulations

(2011) Marco Derudi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A consistent chemical mechanism for oxidation of substituted aromatic species

(2010) K. Narayanaswamy et al.   COMBUSTION AND FLAME

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

Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors

(2010) Sandeep Sharma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Products of the Benzene + O(3P) Reaction†

(2010) Craig A. Taatjes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pyrolysis of C6D5CH3: Rate constants and branching ratios in the high-temperature thermal decomposition of toluene

(2010) R. Sivaramakrishnan et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Theoretical rate coefficients for allyl+HO2 and allyloxy decomposition

(2010) C. Franklin Goldsmith et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetic modeling of gasoline surrogate components and mixtures under engine conditions

(2010) Marco Mehl et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide

(2009) Gabriel da Silva et al.   Journal of Chemical Theory and Computation

Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde + H, Phenyl + CH2O, and Benzene + HCO

(2009) Gabriel da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Decomposition of the Benzyl Radical to Fulvenallene (C7H6) + H

(2009) Gabriel da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HCCI experiments with toluene reference fuels modeled by a semidetailed chemical kinetic model

(2008) J.C.G. Andrae et al.   COMBUSTION AND FLAME

A Theoretical Study of the Kinetics of the Benzylperoxy Radical Isomerization

(2008) Sébastien Canneaux et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the mechanism of decomposition of the benzyl radical

(2008) Carlo Cavallotti et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Kinetic modeling of the benzyl+HO2 reaction

(2008) Gabriel da Silva et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE