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Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (20), p.13719-13732

2015

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Quantum Chemical Investigation of the New 1,2,4-Triazoles and Their Derivatives: Solvent and Substituent Effects

Russian Journal of Physical Chemistry A, 2022-11, Vol.96 (11), p.2441-2450

2022

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Synthesis and Characterization of Some New Indoline-Based 1,2,4-Triazole Derivatives

Russian journal of organic chemistry, 2020-12, Vol.56 (12), p.2153-2158

2020

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Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

Russian journal of organic chemistry, 2021-04, Vol.57 (4), p.631-637

2021

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Synthesis of New N-Benzoyl-N'-Triazine Thiourea Derivatives and Their Antibacterial Activity

Russian journal of bioorganic chemistry, 2019-09, Vol.45 (5), p.391-397

2019

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Synthesis of Novel Triazolyl Thiourea Derivatives and Their Antibacterial Activity

Russian journal of organic chemistry, 2019-10, Vol.55 (10), p.1609-1615

2019

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Case study: Simulation and optimization of photovoltaic-wind-battery hybrid energy system in Taleghan-Iran using homer software

Journal of renewable and sustainable energy, 2012-09, Vol.4 (5)

2012

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Technical review and economic assessment of ground source heat pump utilization in Taleghan-Iran

Journal of renewable and sustainable energy, 2013-05, Vol.5 (3)

2013

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Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathwaysElectronic supplementary information (ESI) available: Supplementary data (Tables S1-S3) associated with this article can be found, in the online version. Table S1: effective rate constants (in cm3 molecule−1 s−1) for the reported reaction channels obtained by means of RRKM theory at different pressures and temperatures, according to the computed UM06-2x/aug-cc-pVTZ energy

2015-05

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Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O 2 addition reaction pathways

Physical chemistry chemical physics : PCCP, 2015, Vol.17 (20), p.13719-13732

2015

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Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O sub(2) addition reaction pathways

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (20), p.13719-13732

2015

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Синтез новых производных N -бензоил- N '-триазинтиомочевины и их антибактериальная активность

Биоорганическая химия, 2019, Vol.45 (5), p.543-543

2019

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The unimolecular thermal decomposition of oxetane and its methyl derivatives: An Ab initio and RRKM calculations

Russian Journal of Physical Chemistry A, 2012-08, Vol.86 (8), p.1245-1249

2012

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DFT Study of NBO, NICS and 14 N NQR Parameters of Guanine Tautomers in the Gas Phase

Zeitschrift für physikalische Chemie (Neue Folge), 2012-01, Vol.226 (1), p.47-57

2012

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DFT Study of NBO, NICS and 14N NQR Parameters of Guanine Tautomers in the Gas Phase

Zeitschrift für physikalische Chemie (Neue Folge), 2012-01, Vol.226 (1), p.47-57

2012

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DFT Study of NBO, NICS and 14 N NQR Parameters of Guanine Tautomers in the Gas Phase

Zeitschrift für physikalische Chemie (Neue Folge), 2011-10, p.111026042556009

2011

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Ab Initio Study of the Dehydrogenation of 3-Pyrroline, 2,5-Dihydrofuran and 2,5-Dihydrothiophene

Phosphorus, sulfur, and silicon and the related elements, 2005-02, Vol.180 (2), p.435-442

2005

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Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and its para-substituted derivatives: Solvent and substituent effects

Journal of chemical research, 2021-01, Vol.45 (1-2), p.147-158

2021

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Following the Molecular Mechanism of Decarbonylation of Unsaturated Cyclic Ketones Using Bonding Evolution Theory Coupled with NCI Analysis

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-11, Vol.121 (44), p.8504-8517

2017

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Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (16), p.8445-8456

2019

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Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O2/NOx

Chemphyschem, 2024-02, Vol.25 (3), p.e202300665-n/a

2024

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Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O 2 /NOx

Chemphyschem, 2023-12

2023

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Kinetic and mechanistic insight into the OH–initiated atmospheric oxidation of 2,3,7,8-tetrachlorodibenzo-p-dioxin via OH–addition and hydrogen abstraction pathways: A theoretical investigation

The Science of the total environment, 2019-08, Vol.679, p.106-114

2019

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Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: H-abstraction pathways

Progress in reaction kinetics and mechanism, 2020-05, Vol.45, p.146867831988612

2020

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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

Scientific reports, 2024-04, Vol.14 (1), p.8434-8434, Article 8434

2024

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Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways

Quantum Chemical Investigation of the New 1,2,4-Triazoles and Their Derivatives: Solvent and Substituent Effects

Synthesis and Characterization of Some New Indoline-Based 1,2,4-Triazole Derivatives

Synthesis and Spectral Characterization of New 2-(5-Aryl-4H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione Derivatives

Synthesis of New N-Benzoyl-N'-Triazine Thiourea Derivatives and Their Antibacterial Activity

Synthesis of Novel Triazolyl Thiourea Derivatives and Their Antibacterial Activity

Case study: Simulation and optimization of photovoltaic-wind-battery hybrid energy system in Taleghan-Iran using homer software

Technical review and economic assessment of ground source heat pump utilization in Taleghan-Iran

Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O 2 addition reaction pathways

Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O sub(2) addition reaction pathways

Синтез новых производных N -бензоил- N '-триазинтиомочевины и их антибактериальная активность

The unimolecular thermal decomposition of oxetane and its methyl derivatives: An Ab initio and RRKM calculations

DFT Study of NBO, NICS and 14 N NQR Parameters of Guanine Tautomers in the Gas Phase

DFT Study of NBO, NICS and 14N NQR Parameters of Guanine Tautomers in the Gas Phase

DFT Study of NBO, NICS and 14 N NQR Parameters of Guanine Tautomers in the Gas Phase

Ab Initio Study of the Dehydrogenation of 3-Pyrroline, 2,5-Dihydrofuran and 2,5-Dihydrothiophene

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[d]thiazole-2(3H)-imine and its para-substituted derivatives: Solvent and substituent effects

Following the Molecular Mechanism of Decarbonylation of Unsaturated Cyclic Ketones Using Bonding Evolution Theory Coupled with NCI Analysis

Atmospheric oxidation reactions of imidazole initiated by hydroxyl radicals: kinetics and mechanism of reactions and atmospheric implications

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O2/NOx

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O 2 /NOx

Kinetic and mechanistic insight into the OH–initiated atmospheric oxidation of 2,3,7,8-tetrachlorodibenzo-p-dioxin via OH–addition and hydrogen abstraction pathways: A theoretical investigation

Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: H-abstraction pathways

Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules

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