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Density Functional Theory Calculations of the Energetics and Kinetics of Jet Fuel Autoxidation Reactions
26/26 checkable references clean · checked 2026-07-22
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
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The 26 checked references that resolve
resolves10.1021/ie00018a003
Chemical kinetic modeling of jet fuel autoxidation and antioxidant chemistry
resolves10.1021/ef970157l
Pseudo-Detailed Chemical Kinetic Modeling of Antioxidant Chemistry for Jet Fuel Applications
resolves10.1016/j.fuel.2004.03.013
Modeling the liquid-phase oxidation of hydrocarbons over a range of temperatures and dissolved oxygen concentrations with pseudo-detailed chemical kinetics
resolves10.1021/ef970132m
Computational Fluid Dynamics Simulations of Jet Fuel Oxidation Incorporating Pseudo-Detailed Chemical Kinetics
resolves10.1021/ef030098d
Simulation of the Effect of Metal-Surface Catalysis on the Thermal Oxidation of Jet Fuel
resolves10.1023/A:1025176229254
Reactions of Peroxy Radicals with Hydrocarbons and Alcohols: Transition State Geometry and the Polar Effect
resolves10.1080/00268977000101561
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
resolves10.1021/jp001970b
Effect of Basis Set Superposition Error (BSSE) upon ab Initio Calculations of Organic Transition States
resolves10.1016/S0166-1280(00)00681-3
On the use of the Boys–Bernardi function counterpoise procedure to correct barrier heights for basis set superposition error
resolves10.1063/1.472902
How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?
resolves10.1039/b111303h
Structures, thermochemical properties (enthalpy, entropy and heat capacity), rotation barriers, and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxidesElectronic supplementary information (ESI) available. Structures, geometry parameters, thermochemical properties, rotation barriers and peroxide bond energies of vinyl, allyl, ethynyl and phenyl hydroperoxides. See http://www.rsc.org/suppdata/cp/b1/b111303h/Presented at the Bunsen Discussion on Formation and Degradation of Hydrocarbons in High-Temperature Reactions, Bad Herrenalb, Germany, 7–11 October, 2001.
resolves10.1021/jp994434w
O−O Bond Dissociation Enthalpy in Di(trifluoromethyl) Peroxide (CF<sub>3</sub>OOCF<sub>3</sub>) as Determined by Very Low Pressure Pyrolysis. Density Functional Theory Computations on O−O and O−H Bonds in (Fluorinated) Derivatives
resolves10.1021/jo00010a010
Sterically congested polycyclic aromatic hydrocarbons with nonoptimal geometries. 4,5-Didehydroacenaphthene as a precursor for the synthesis of 7,14-diphenyl-8,9-(1',8'-naphthenylene)acephenanthrene
resolves10.1021/ef00019a003
Interactive effects of 2,5-dimethylpyrrole, 3-methylindole, and tert-butyl hydroperoxide in a shale-derived diesel fuel
resolves10.1021/ie990107z
Inhibition of Jet Fuel Oxidation by Addition of Hydroperoxide-Decomposing Species
resolves10.1021/ef960192c
Model Studies Directed at the Development of New Thermal Oxidative Stability Enhancing Additives for Future Jet Fuels
resolves10.1021/ja00470a028
Metal-catalyzed autoxidation. The unrecognized consequences of metal-hydroperoxide complex formation
The 25 references without a DOI — listed, not checked
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no DOI — not checked8th International Conference on Stability and Handling of Liquid Fuels
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no DOI — not checkedHandbook of Bond Dissociation Energies in Organic Compounds
no DOI — not checkedBalster, L. M.; Zabarnick, S.; Striebich, R. C.2005, manuscript in preparation.
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no DOI — not checkedWest, Z.; Zabarnick, S.2004, unpublished data.
no DOI — not checkedef050348lb00034/ef050348lb00034_1
no DOI — not checkedef050348lb00035/ef050348lb00035_1
no DOI — not checkedHandbook of Antioxidants
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no DOI — not checkedPatent 6475252
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no DOI — not checkedFree Radicals in Solution
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no DOI — not checked9th International Conference on Stability and Handling of Liquid Fuels
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