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Sharma, Siddha, Abeywardane, Kento, Goldsmith, C. Franklin (2023) Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions. The Journal of Physical Chemistry A, 127 (6) 1499-1511 doi:10.1021/acs.jpca.2c06623

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Reference TypeJournal (article/letter/editorial)
TitleTheory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions
JournalThe Journal of Physical Chemistry A
AuthorsSharma, SiddhaAuthor
Abeywardane, KentoAuthor
Goldsmith, C. FranklinAuthor
Year2023 (February 16)Volume127
Issue6
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c06623Search in ResearchGate
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Mindat Ref. ID15708920Long-form Identifiermindat:1:5:15708920:4
GUID0
Full ReferenceSharma, Siddha, Abeywardane, Kento, Goldsmith, C. Franklin (2023) Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions. The Journal of Physical Chemistry A, 127 (6) 1499-1511 doi:10.1021/acs.jpca.2c06623
Plain TextSharma, Siddha, Abeywardane, Kento, Goldsmith, C. Franklin (2023) Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions. The Journal of Physical Chemistry A, 127 (6) 1499-1511 doi:10.1021/acs.jpca.2c06623
In(2023, February) The Journal of Physical Chemistry A Vol. 127 (6) American Chemical Society (ACS)

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Goldsmith, C. Franklin, Magoon, Gregory R., Green, William H. (2012) Database of Small Molecule Thermochemistry for Combustion. The Journal of Physical Chemistry A, 116 (36). 9033-9057 doi:10.1021/jp303819e
Zhou, Chong-Wen, Simmie, John M., Somers, Kieran P., Goldsmith, C. Franklin, Curran, Henry J. (2017) Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation. The Journal of Physical Chemistry A, 121 (9). 1890-1899 doi:10.1021/acs.jpca.6b12144
Chen, Xi, Goldsmith, C. Franklin (2020) Accelerating Variational Transition State Theory via Artificial Neural Networks. The Journal of Physical Chemistry A, 124 (5). 1038-1046 doi:10.1021/acs.jpca.9b11507
Kiselev, Vitaly G., Goldsmith, C. Franklin (2019) Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods. The Journal of Physical Chemistry A, 123 (45). 9818-9827 doi:10.1021/acs.jpca.9b08356
Chen, Xi, Goldsmith, C. Franklin (2017) A Theoretical and Computational Analysis of the Methyl-Vinyl + O2 Reaction and Its Effects on Propene Combustion. The Journal of Physical Chemistry A, 121 (48). 9173-9184 doi:10.1021/acs.jpca.7b07594
Andersson, Stefan (2023) Mechanisms and Thermochemistry of Reactions of SiO and Si2O2 with OH and H2O. The Journal of Physical Chemistry A, 127 (18) 4015-4026 doi:10.1021/acs.jpca.3c00862
Rocchio, Caroline L.; Pennell, Kurt D.; Goldsmith, C. Franklin (2025) Computational Investigation of the Reaction Mechanism for the Thermal Treatment of Hexafluoropropylene Oxide Dimer Acid (GenX). The Journal of Physical Chemistry A, 129 (24). doi:10.1021/acs.jpca.5c01170
Kiselev, Vitaly G., Goldsmith, C. Franklin (2019) Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory. The Journal of Physical Chemistry A, 123 (23). 4883-4890 doi:10.1021/acs.jpca.9b01506
Peng, Ya, Jiang, Zhong’an, Chen, Jushi (2017) Mechanism and Kinetics of Methane Combustion, Part I: Thermal Rate Constants for Hydrogen-Abstraction Reaction of CH4 + O(3P). The Journal of Physical Chemistry A, 121 (11). 2209-2220 doi:10.1021/acs.jpca.6b12125
Hanamirian, Burak, Della Libera, Andrea, Pratali Maffei, Luna, Cavallotti, Carlo (2023) Investigation of Methylcyclopentadiene Reactivity: Abstraction Reactions and Methylcyclopentadienyl Radical Unimolecular Decomposition. The Journal of Physical Chemistry A, 127 (5) 1314-1328 doi:10.1021/acs.jpca.2c08028
Peng, Ya, Zhang, Hui (2022) Mechanism and Kinetics of Methane Combustion. Part II: Potential Energy Surface for Hydrogen-Abstraction Reaction of CH4 + O(3P) The Journal of Physical Chemistry A, 126 (12) 1946-1959 doi:10.1021/acs.jpca.1c10860
 
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