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Kinetics of the benzyl + HO2 and benzoxyl + OH barrierless association reactions: fate of the benzyl hydroperoxide adduct under combustion and atmospheric conditions.
Phys Chem Chem Phys. 2020 Apr 29;22(16):9029-9039. doi: 10.1039/d0cp00752h.
Phys Chem Chem Phys. 2020.
PMID: 32293625
Theoretical Kinetic Study of the Unimolecular Keto-Enol Tautomerism Propen-2-ol ↔ Acetone. Pressure Effects and Implications in the Pyrolysis of tert- and 2-Butanol.
Grajales-González E, Monge-Palacios M, Sarathy SM.
Grajales-González E, et al.
J Phys Chem A. 2018 Apr 12;122(14):3547-3555. doi: 10.1021/acs.jpca.8b00836. Epub 2018 Mar 28.
J Phys Chem A. 2018.
PMID: 29558796
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Ab Initio, Transition State Theory, and Kinetic Modeling Study of the HO2-Assisted Keto-Enol Tautomerism Propen-2-ol + HO2 ⇔ Acetone + HO2 under Combustion, Atmospheric, and Interstellar Conditions.
Monge-Palacios M, Grajales-González E, Sarathy SM.
Monge-Palacios M, et al. Among authors: grajales gonzalez e.
J Phys Chem A. 2018 Dec 27;122(51):9792-9805. doi: 10.1021/acs.jpca.8b10369. Epub 2018 Dec 13.
J Phys Chem A. 2018.
PMID: 30500199
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Collision Efficiency Parameter Influence on Pressure-Dependent Rate Constant Calculations Using the SS-QRRK Theory.
Grajales-González E, Monge-Palacios M, Sarathy SM.
Grajales-González E, et al.
J Phys Chem A. 2020 Aug 6;124(31):6277-6286. doi: 10.1021/acs.jpca.0c02943. Epub 2020 Jul 28.
J Phys Chem A. 2020.
PMID: 32663402
Free PMC article.
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Early Chemistry of Nicotine Degradation in Heat-Not-Burn Smoking Devices and Conventional Cigarettes: Implications for Users and Second- and Third-Hand Smokers.
Chavarrio Cañas JE, Monge-Palacios M, Grajales-González E, Sarathy SM.
Chavarrio Cañas JE, et al. Among authors: grajales gonzalez e.
J Phys Chem A. 2021 Apr 22;125(15):3177-3188. doi: 10.1021/acs.jpca.1c01650. Epub 2021 Apr 9.
J Phys Chem A. 2021.
PMID: 33834773
Free PMC article.
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