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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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Ab initio kinetics of the C2H2 + NH2 reaction: a revisited study

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (31), p.17232-17239

2019

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Ab initio dynamics of hydrogen abstraction from N2H4 by OH radicals: an RRKM-based master equation study

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (42), p.23733-23741

2019

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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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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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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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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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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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Atmospheric chemistry of the reaction between propylene carbonate and OH radical: An ab initio RRKM-based master equation study

Chemical physics letters, 2020-01, Vol.739, p.137020, Article 137020

2020

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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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Ab initio kinetics of the CH3NH + NO2 reaction: formation of nitramines and N-alkyl nitroxides

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31936-31947

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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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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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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Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies

Chemical physics letters, 2020-05, Vol.746, p.137312, Article 137312

2020

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On The Radical Scavenging and DNA Repairing Activities by Natural Oxygenated Diterpenoids: Theoretical Insights

Journal of chemical information and modeling, 2022-05, Vol.62 (10), p.2365-2377

2022

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Kinetics of hydrogen abstraction from desflurane by OH and Cl radicals – A theoretical study

Chemical physics letters, 2019-08, Vol.728, p.142-147

2019

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Comments on “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical” [Chem. Phys. Lett. 692 (2018) 345–352]

Chemical physics letters, 2018-03, Vol.696, p.67-69

2018

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Ab initio chemical kinetics of the CH2OO + C2F4 reaction

Chemical physics letters, 2018-08, Vol.706, p.280-284

2018

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Detailed kinetic mechanism for CH3OO+NO reaction – An ab initio study

Computational and theoretical chemistry, 2017-08, Vol.1113, p.14-23

2017

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Low Temperature Oxidation Kinetics of Biodiesel Molecules: Rate Rules for Concerted HO2 Elimination from Alkyl Ester Peroxy Radicals

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-10, Vol.122 (42), p.8259-8273

2018

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Ab initio kinetics of the HOSO2 + 3O2 → SO3 + HO2 reaction

Physical chemistry chemical physics : PCCP, 2018-01, Vol.20 (9), p.6677-6687

2018

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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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Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions

Chemical physics letters, 2016-02, Vol.646, p.102-109

2016

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

Ab initio kinetics of the C2H2 + NH2 reaction: a revisited study

Ab initio dynamics of hydrogen abstraction from N2H4 by OH radicals: an RRKM-based master equation study

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

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

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

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

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

Atmospheric chemistry of the reaction between propylene carbonate and OH radical: An ab initio RRKM-based master equation study

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

Ab initio kinetics of the CH3NH + NO2 reaction: formation of nitramines and N-alkyl nitroxides

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

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

OH-initiated oxidation of vinyl butyrate: ab initio insights

Natural acridones and coumarins as free radical scavengers: Mechanistic and kinetic studies

On The Radical Scavenging and DNA Repairing Activities by Natural Oxygenated Diterpenoids: Theoretical Insights

Kinetics of hydrogen abstraction from desflurane by OH and Cl radicals – A theoretical study

Comments on “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical” [Chem. Phys. Lett. 692 (2018) 345–352]

Ab initio chemical kinetics of the CH2OO + C2F4 reaction

Detailed kinetic mechanism for CH3OO+NO reaction – An ab initio study

Low Temperature Oxidation Kinetics of Biodiesel Molecules: Rate Rules for Concerted HO2 Elimination from Alkyl Ester Peroxy Radicals

Ab initio kinetics of the HOSO2 + 3O2 → SO3 + HO2 reaction

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

Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions

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