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New Mechanistic Insights into Atmospheric Oxidation of Aniline Initiated by OH Radicals

Environmental science & technology, 2021-06, Vol.55 (12), p.7858-7868

2021

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Reaction kinetics of 1,4-cyclohexadienes with OH radicals: an experimental and theoretical study

Physical chemistry chemical physics : PCCP, 2022-03, Vol.24 (13), p.7836-7847

2022

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Multiple dehydrogenation of fluorene cation and neutral fluorene using the statistical molecular fragmentation model

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (16), p.99-991

2021

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An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

Energies (Basel), 2023-04, Vol.16 (9), p.3730

2023

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A Theoretical Study of NH2 Radical Reactions with Propane and Its Kinetic Implications in NH3-Propane Blends’ Oxidation

Energies (Basel), 2023-08, Vol.16 (16), p.5943

2023

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Mechanism and Kinetics of Low-Temperature Oxidation of a Biodiesel Surrogate: Methyl Propanoate Radicals with Oxygen Molecule

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-04, Vol.119 (16), p.3689-3703

2015

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Kinetics of Thermal Unimolecular Decomposition of Acetic Anhydride: An Integrated Deterministic and Stochastic Model

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-04, Vol.121 (16), p.3028-3036

2017

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Ab Initio Kinetics of Initial Thermal Pyrolysis of Isopropyl Propionate: A Revisited Study

ACS omega, 2022-01, Vol.7 (1), p.661-668

2022

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Detailed kinetics of hydrogen abstraction from trans -decalin by OH radicals: the role of hindered internal rotation treatment

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (44), p.25740-25746

2020

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Comment on "Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications" by Safaei et al., Phys. Chem. Chem. Phys., 2019, 21, 8445

Physical chemistry chemical physics : PCCP, 2019-09, Vol.21 (37), p.21162-21165

2019

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Comment on “Atmospheric chemistry of oxazole: the mechanism and kinetic studies on oxidation reaction initiated by OH radicals” by A. Shiroudi, M. A. Abdel-Rahman, A. M. El-Nahas and M. Altarawneh, New J. Chem. , 2021, 45 , 2237

New journal of chemistry, 2021-08, Vol.45 (30), p.13644-13648

2021

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Mechanistic and Kinetic Insights into OH-Initiated Atmospheric Oxidation of Hymexazol: A Computational Study

Environmental science & technology, 2023-10, Vol.57 (40), p.15138-15152

2023

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Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (2), p.1231-1239

2018

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A theoretical kinetic study of the reactions of NH2 radicals with methanol and ethanol and their implications in kinetic modeling

International journal of chemical kinetics, 2023-01, Vol.55 (1), p.3-14

2023

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OH-initiated oxidation of vinyl butyrate: ab initio insights

Physical chemistry chemical physics : PCCP, 2023-07, Vol.25 (28), p.19126-19138

2023

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Ab initio kinetics of OH-initiated oxidation of cyclopentadiene

Fuel (Guildford), 2022-06, Vol.317, p.123305, Article 123305

2022

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Detailed kinetic mechanism of thermal decomposition of furyl radicals: Theoretical insights

Fuel (Guildford), 2021-03, Vol.288, p.119699, Article 119699

2021

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A combined high-temperature experimental and theoretical kinetic study of the reaction of dimethyl carbonate with OH radicals

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (10), p.7147-7157

2017

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Thermal unimolecular decomposition of ethyl 2‐furoate and its reactivity toward OH radicals: A theoretical study

International journal of chemical kinetics, 2020-09, Vol.52 (9), p.580-588

2020

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On-the-fly kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by methyl/ethyl radicals

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (36), p.23578-23592

2018

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Detailed kinetics of tetrafluoroethene ozonolysis

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (44), p.28059-28067

2018

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Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

Structural chemistry, 2014-10, Vol.25 (5), p.1495-1503

2014

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Ab initio model of choice for kinetics of OH-addition to CF2=CFCl

Chemical physics letters, 2023-10, Vol.829, p.140737, Article 140737

2023

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Metal complexes of benzimidazole-derived as potential anti-cancer agents: synthesis, characterization, combined experimental and computational studies

Royal Society open science, 2022-09, Vol.9 (9), p.220659-220659

2022

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Ab initio kinetics of OH-initiated oxidation of tetralin: New insight into a mixed saturated-unsaturated ring compound

Fuel (Guildford), 2024-10, Vol.374, p.132427, Article 132427

2024

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New Mechanistic Insights into Atmospheric Oxidation of Aniline Initiated by OH Radicals

Reaction kinetics of 1,4-cyclohexadienes with OH radicals: an experimental and theoretical study

Multiple dehydrogenation of fluorene cation and neutral fluorene using the statistical molecular fragmentation model

An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling

A Theoretical Study of NH2 Radical Reactions with Propane and Its Kinetic Implications in NH3-Propane Blends’ Oxidation

Mechanism and Kinetics of Low-Temperature Oxidation of a Biodiesel Surrogate: Methyl Propanoate Radicals with Oxygen Molecule

Kinetics of Thermal Unimolecular Decomposition of Acetic Anhydride: An Integrated Deterministic and Stochastic Model

Ab Initio Kinetics of Initial Thermal Pyrolysis of Isopropyl Propionate: A Revisited Study

Detailed kinetics of hydrogen abstraction from trans -decalin by OH radicals: the role of hindered internal rotation treatment

Comment on "Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications" by Safaei et al., Phys. Chem. Chem. Phys., 2019, 21, 8445

Comment on “Atmospheric chemistry of oxazole: the mechanism and kinetic studies on oxidation reaction initiated by OH radicals” by A. Shiroudi, M. A. Abdel-Rahman, A. M. El-Nahas and M. Altarawneh, New J. Chem. , 2021, 45 , 2237

Mechanistic and Kinetic Insights into OH-Initiated Atmospheric Oxidation of Hymexazol: A Computational Study

Global minimum profile error (GMPE) - a least-squares-based approach for extracting macroscopic rate coefficients for complex gas-phase chemical reactions

A theoretical kinetic study of the reactions of NH2 radicals with methanol and ethanol and their implications in kinetic modeling

OH-initiated oxidation of vinyl butyrate: ab initio insights

Ab initio kinetics of OH-initiated oxidation of cyclopentadiene

Detailed kinetic mechanism of thermal decomposition of furyl radicals: Theoretical insights

A combined high-temperature experimental and theoretical kinetic study of the reaction of dimethyl carbonate with OH radicals

Thermal unimolecular decomposition of ethyl 2‐furoate and its reactivity toward OH radicals: A theoretical study

On-the-fly kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by methyl/ethyl radicals

Detailed kinetics of tetrafluoroethene ozonolysis

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

Ab initio model of choice for kinetics of OH-addition to CF2=CFCl

Metal complexes of benzimidazole-derived as potential anti-cancer agents: synthesis, characterization, combined experimental and computational studies

Ab initio kinetics of OH-initiated oxidation of tetralin: New insight into a mixed saturated-unsaturated ring compound

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