Related references
Note: Only part of the references are listed.From electronic structure to model application for alkyl cyclohexane combustion chemistry: H-atom abstraction reactions by H(O) over dot2 radical
Mingxia Liu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)
Conformation-dependent low-temperature oxidation chemistry of methylcyclohexane: First oxygen addition and chain-branching br
Jiabiao Zou et al.
COMBUSTION AND FLAME (2022)
A comprehensive experimental and modeling study of n-propylcyclohexane oxidation
Mingxia Liu et al.
COMBUSTION AND FLAME (2022)
On multi-stage autoignition of n-propylcyclohexane at low temperatures
Mingxia Liu et al.
COMBUSTION AND FLAME (2022)
The kinetic model of ethylcyclohexane combustion over a wide temperature range and its comprehensive validation
Haonan Zhang et al.
COMBUSTION AND FLAME (2022)
Ab initio chemical kinetics of methylcyclohexyl radical with O2
Lili Xing et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2022)
Conformation-dependent low-temperature oxidation chemistry of methylcyclohexane: First oxygen addition and chain-branching
Jiabiao Zou et al.
COMBUSTION AND FLAME (2022)
Pyrolysis chemistry of n-propylcyclohexane via experimental and modeling approaches
Qianpeng Wang et al.
FUEL (2021)
A detailed chemical kinetic modeling and experimental investigation of the low- and high-temperature chemistry of n-butylcyclohexane
William J. Pitz et al.
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS (2021)
A comprehensive combustion chemistry study of n- propylcyclohexane
Ahfaz Ahmed et al.
COMBUSTION AND FLAME (2021)
Strong dependence on multistructural anharmonicity of the relative rates of intramolecular H-migration in alkylperoxyl and methylcyclohexylperoxyl radicals
Lili Xing et al.
COMBUSTION AND FLAME (2021)
Study of n-Butylcyclohexane/Air Ignition over a Broad Range of Temperatures in Shock Tube
Dexiang Zhang et al.
COMBUSTION SCIENCE AND TECHNOLOGY (2020)
Ab initio kinetics on cyclohexylperoxy radical: The product of oxygen addition to cyclohexyl
Zemin Tian et al.
CHEMICAL PHYSICS LETTERS (2020)
Cool flame chemistry of diesel surrogate compounds: n-Decane, 2-methylnonane, 2,7-dimethyloctane, and n-butylcyclohexane
Zhandong Wang et al.
COMBUSTION AND FLAME (2020)
Detailed kinetics of hydrogen abstraction from trans-decalin by OH radicals: the role of hindered internal rotation treatment
Tam V. -T. Mai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
An experimental and kinetic modeling study of n-butylcyclohexane over low-to-high temperature ranges
Yebing Mao et al.
COMBUSTION AND FLAME (2019)
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
Peter R. Nagy et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)
A detailed chemical mechanism for low to high temperature oxidation of n-butylcyclohexane and its validation
Yebing Mao et al.
COMBUSTION AND FLAME (2019)
Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane
Yalan Liu et al.
FUEL (2018)
Exploring the Low-Temperature Oxidation Chemistry of Cyclohexane in a Jet-Stirred Reactor: an Experimental and Kinetic Modeling Study
Jia-biao Zou et al.
CHINESE JOURNAL OF CHEMICAL PHYSICS (2018)
Compact Chemical Mechanism for Autoignition and Combustion of Methylcyclohexane under Engine Relevant Conditions
Tong Yao et al.
ENERGY & FUELS (2017)
Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity
Junwei Lucas Bao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Conformational inversion-topomerization mechanism of ethylcyclohexyl isomers and its role in combustion kinetics
Huiting Bian et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2017)
Theoretical studies for reaction kinetics of cy-C6H11CH2 radical with O2
Lili Xing et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2017)
From theoretical reaction dynamics to chemical modeling of combustion
Stephen J. Klippenstein
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2017)
Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O2: tetrahydropyran and cyclohexane
Brandon Rotavera et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2017)
Violation of collision limit in recently published reaction models
Dongping Chen et al.
COMBUSTION AND FLAME (2017)
Theoretical kinetic studies for low temperature oxidation of two typical methylcyclohexyl radicals
Lili Xing et al.
COMBUSTION AND FLAME (2017)
Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory
Junwei Lucas Bao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Predicting pressure-dependent unimolecular rate constants using variational transition state theory with multidimensional tunneling combined with system-specific quantum RRK theory: a definitive test for fluoroform dissociation
Junwei Lucas Bao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Path-dependent variational effects and multidimensional tunneling in multi-path variational transition state theory: rate constants calculated for the reactions of HO2 with tert-butanol by including all 46 paths for abstraction at C and all six paths for abstraction at O
Junwei Lucas Bao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Low- and intermediate-temperature oxidation of ethylcyclohexane: A theoretical study
HongBo Ning et al.
COMBUSTION AND FLAME (2015)
Kinetics of ethylcyclohexane pyrolysis and oxidation: An experimental and detailed kinetic modeling study
Zhandong Wang et al.
COMBUSTION AND FLAME (2015)
A chemical mechanism for low to high temperature oxidation of methylcyclohexane as a component of transportation fuel surrogates
Krithika Narayanaswamy et al.
COMBUSTION AND FLAME (2015)
Comparative Study on Autoignition Characteristics of Methylcyclohexane and Cyclohexane
Zemin Tian et al.
ENERGY & FUELS (2015)
Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Laminar flame speeds of n-decane, n-butylbenzene, and n-propylcyclohexane mixtures
Andrea Comandini et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2015)
High temperature rate constants for H/D plus n-C4H10 and i-C4H10
Sebastian L. Peukert et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2015)
Investigation on primary decomposition of ethylcyclohexane at atmospheric pressure
Zhandong Wang et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2015)
Mechanism Construction and Simulation for High-temperature Combustion of n-Propylcyclohexane
Guo Junjiang et al.
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES (2014)
Experimental and kinetic modeling study on methylcyclohexane pyrolysis and combustion
Zhandong Wang et al.
COMBUSTION AND FLAME (2014)
Experiments and modeling of the autoignition of methylcyclohexane at high pressure
Bryan W. Weber et al.
COMBUSTION AND FLAME (2014)
Comparative Study on Cyclohexane and Decalin Oxidation
Andrea Comandini et al.
ENERGY & FUELS (2014)
Comparative Study of Experimental and Modeling Autoignition of Cyclohexane, Ethylcyclohexane, and n-Propylcyclohexane
Zemin Tian et al.
ENERGY & FUELS (2014)
An experimental and modeling study of the low- and high-temperature oxidation of cyclohexane
Zeynep Serinyel et al.
COMBUSTION AND FLAME (2013)
MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential
Jingjing Zheng et al.
COMPUTER PHYSICS COMMUNICATIONS (2013)
Kinetics of Decomposition and Isomerization of Methylcyclohexane: Starting Point for Studying Monoalkylated Cyclohexanes Combustion
Feng Zhang et al.
ENERGY & FUELS (2013)
Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions
Yuri Georgievskii et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Ignition of non-premixed cyclohexane and mono-alkylated cyclohexane flames
Ning Liu et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2013)
Ignition behavior of pure and blended methyl octanoate, n-nonane, and methylcyclohexane
B. Rotavera et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2013)
Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
Long Chen et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)
Laminar flame speeds of cyclohexane and mono-alkylated cyclohexanes at elevated pressures
Fujia Wu et al.
COMBUSTION AND FLAME (2012)
Detailed Product Analysis during Low- and Intermediate-Temperature Oxidation of Ethylcyclohexane
B. Husson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
A comparative study of the oxidation characteristics of cyclohexane, methylcyclohexane, and n-butylcyclohexane at high temperatures
Zekai Hong et al.
COMBUSTION AND FLAME (2011)
Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
Tao Yu et al.
CHEMICAL SCIENCE (2011)
Efficient Diffuse Basis Sets for Density Functional Theory
Ewa Papajak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
I. M. Alecu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Shock tube measurements of high temperature rate constants for OH with cycloalkanes and methylcycloalkanes
R. Sivaramakrishnan et al.
COMBUSTION AND FLAME (2009)
Shock Tube Study of Methylcyclohexane Ignition over a Wide Range of Pressure and Temperature
Subith S. Vasu et al.
ENERGY & FUELS (2009)
Experimental study of cyclohexane and methylcyclohexane oxidation at low to intermediate temperature in a motored engine
Yi Yang et al.
PROCEEDINGS OF THE COMBUSTION INSTITUTE (2009)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Improvements in the measurement of distillation curves. 4. Application to the aviation turbine fuel Jet-A
Beverly L. Smith et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2007)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Share Paper
