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Kinetics of propyl acetate oxidation: Experiments in a jet-stirred reactor, ab initio calculations, and rate constant determination
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January 2019 |
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
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May 2021 |
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Rate constants for hydrogen-abstraction by O˙H from n-butanol
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April 2011 |
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Theoretical Study of Radical–Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes
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May 2020 |
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Analysis of acetic acid gas phase reactivity: Rate constant estimation and kinetic simulations
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January 2019 |
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Evolution of sensitivity directions during autoignition
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January 2019 |
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Renewable fatty acid ester production in Clostridium
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July 2021 |
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Theoretical and Kinetic Study of the Hydrogen Atom Abstraction Reactions of Esters with HȮ 2 Radicals
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December 2013 |
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A Combined Experimental and Theoretical Study of the Reaction OH + 2-Butene in the 400–800 K Temperature Range
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February 2015 |
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Theoretical Chemical Kinetic Study of the H-Atom Abstraction Reactions from Aldehydes and Acids by Ḣ Atoms and ȮH, HȮ 2 , and ĊH 3 Radicals
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October 2014 |
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Theoretical Study of the Rate Constants for the Hydrogen Atom Abstraction Reactions of Esters with • OH Radicals
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June 2014 |
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A comprehensive experimental and modeling study of isobutene oxidation
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May 2016 |
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Ab Initio Unimolecular Reaction Kinetics of CH 2 C(═O)OCH 3 and CH 3 C(═O)OCH 2 Radicals
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October 2015 |
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Chemical Kinetic Modeling Study of the Effects of Oxygenated Hydrocarbons on Soot Emissions from Diesel Engines †
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June 2006 |
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Production of Butyl Acetate by Catalytic Distillation: Process Design Studies
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December 2003 |
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Rapeseed oil methyl ester oxidation over extended ranges of pressure, temperature, and equivalence ratio: Experimental and modeling kinetic study
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January 2007 |
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The oxidation of 2-butene: A high pressure ignition delay, kinetic modeling study and reactivity comparison with isobutene and 1-butene
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January 2017 |
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Theoretical ab-initio kinetics of the reactions between isobutene plus hydroxyl
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April 2019 |
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Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
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June 2016 |
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Theoretical kinetics of O + C2H4
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January 2017 |
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A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
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February 1999 |
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Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate
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August 2008 |
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Hierarchical Study of the Reactions of Hydrogen Atoms with Alkenes: A Theoretical Study of the Reactions of Hydrogen Atoms with C2–C4 Alkenes
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June 2021 |
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Pressure-Dependent OH Yields in Alkene + HO 2 Reactions: A Theoretical Study
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journal
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September 2011 |
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n-Butyl Acetate Synthesis via Reactive Distillation: Thermodynamic Aspects, Reaction Kinetics, Pilot-Plant Experiments, and Simulation Studies
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journal
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October 2002 |
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An extensive experimental and modeling study of 1-butene oxidation
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journal
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July 2017 |
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Theoretical and kinetic study of the hydrogen atom abstraction reactions of ethyl esters with hydrogen radicals
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journal
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November 2014 |
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Combustion of n-butyl acetate synthesized by a new and sustainable biological process and comparisons with an ultrapure commercial n-butyl acetate produced by conventional Fischer esterification
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journal
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November 2021 |
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Single-pulse shock-tube study on the pyrolysis of small esters (ethyl and propyl propanoate, isopropyl acetate) and methyl isopropyl carbonate
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journal
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January 2023 |
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Expanding ester biosynthesis in Escherichia coli
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journal
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March 2014 |
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Kinetics of the reactions of chlorine atoms with a series of acetates
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journal
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June 2009 |
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High-pressure oxidation of methane
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journal
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October 2016 |
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Introduction to Quantum Mechanics: A Time-Dependent Perspective (David J. Tannor)
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journal
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July 2008 |
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Theoretical kinetics for the decomposition of iso-butanol and related reactions
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journal
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January 2013 |
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Cantera: An Object-oriented Software Toolkit for Chemical Kinetics, Thermodynamics, and Transport Processes
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software
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August 2018 |
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Transitory Sensitivity in Automatic Chemical Kinetic Mechanism Analysis
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preprint
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October 2022 |
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Kinetics of elementary reactions in low-temperature autoignition chemistry
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journal
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August 2011 |
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Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model: Methyl Formate Oxidation
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July 2010 |
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Ab Initio Kinetics of Hydrogen Abstraction from Methyl Acetate by Hydrogen, Methyl, Oxygen, Hydroxyl, and Hydroperoxy Radicals
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journal
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May 2015 |
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Comprehensive H2/O2 kinetic model for high-pressure combustion
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journal
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December 2011 |
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Contributions to improving small ester combustion chemistry: Theory, model and experiments
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journal
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January 2017 |
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RMG Database for Chemical Property Prediction
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journal
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October 2022 |
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Experimental and modeling efforts towards a better understanding of the high-temperature combustion kinetics of C3C5 ethyl esters
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journal
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November 2017 |
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Rate constants for hydrogen abstraction by HȮ2 from n-butanol
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journal
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January 2012 |
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Measurements of Propanal Ignition Delay Times and Species Time Histories Using Shock Tube and Laser Absorption: MEASUREMENTS OF PROPANAL IGNITION DELAY TIMES AND SPECIES TIME HISTORIES
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journal
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July 2016 |
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Bringing the MMFF force field to the RDKit: implementation and validation
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journal
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July 2014 |
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Ab Initio Reaction Kinetics of CH 3 OĊ(═O) and ĊH 2 OC(═O)H Radicals
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journal
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October 2015 |
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Measurements and interpretation of shock tube ignition delay times in highly CO2 diluted mixtures using multiple diagnostics
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journal
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June 2017 |
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Biodiesel combustion: Advances in chemical kinetic modeling
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journal
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February 2011 |
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S. W. Benson: Thermochemical Kinetics. Methods for the Estimation of Thermochemical Data and Rate Parameters. John Wiley & Sons, Inc., New York, 1968. XII und 223 Seiten, 4 Abbildungen. Preis: 94 s
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journal
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March 1969 |
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Kinetic investigations on the high- and low-temperature chemistry of ethyl acetate
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journal
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September 2022 |
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Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation
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journal
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November 2015 |
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Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
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journal
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May 2010 |
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Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)
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journal
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January 2018 |
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Small ester combustion chemistry: Computational kinetics and experimental study of methyl acetate and ethyl acetate
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journal
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January 2019 |
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MMFF VI. MMFF94s option for energy minimization studies
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journal
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May 1999 |
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Production and application of ABE as a biofuel
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journal
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February 2018 |
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Moving from postdictive to predictive kinetics in reaction engineering
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journal
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October 2020 |
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Database of Small Molecule Thermochemistry for Combustion
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journal
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August 2012 |
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Potential biofuel additive from renewable sources – Kinetic study of formation of butyl acetate by heterogeneously catalyzed transesterification of ethyl acetate with butanol
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journal
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November 2011 |
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Dissociation of Propyl Radicals and Other Reactions on a C 3 H 7 Potential
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journal
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February 2013 |
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Theoretical and kinetic study of the hydrogen atom abstraction reactions of unsaturated C6 methyl esters with hydroxyl radical
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journal
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April 2016 |
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HITEMP, the high-temperature molecular spectroscopic database
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journal
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October 2010 |
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Automatically generated model for light alkene combustion
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journal
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July 2022 |
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New insights into the shock tube ignition of H2/O2 at low to moderate temperatures using high-speed end-wall imaging
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journal
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January 2018 |
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Low Temperature Oxidation Kinetics of Biodiesel Molecules: Rate Rules for Concerted HO2 Elimination from Alkyl Ester Peroxy Radicals
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journal
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September 2018 |
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Combustion chemical kinetics of biodiesel and related compounds (methyl and ethyl esters): Experiments and modeling – Advances and future refinements
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journal
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August 2013 |
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Kinetic Modeling of API Oxidation: (1) The AIBN/H2O/CH3OH Radical “Soup”
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journal
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July 2021 |
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Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3 O 2 ; Implications for Combustion Modeling and Simulation
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journal
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February 2017 |
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Rate Rules, Branching Ratios, and Pressure Dependence of the HO 2 + Olefin Addition Channels
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journal
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July 2013 |
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A complete basis set model chemistry. VII. Use of the minimum population localization method
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April 2000 |