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Investigation into SARS-CoV‑2 Resistance of Compounds in Garlic Essential Oil

ACS omega, 2020-04, Vol.5 (14), p.8312-8320

2020

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Thermal Decomposition of Methyl Butanoate: Ab Initio Study of a Biodiesel Fuel Surrogate

Journal of organic chemistry, 2008-01, Vol.73 (1), p.94-101

2008

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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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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 density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

RSC advances, 2020-08, Vol.1 (51), p.3961-3974

2020

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Detailed Modeling of Low-Temperature Propane Oxidation: 1. The Role of the Propyl + O2 Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-06, Vol.114 (24), p.6594-6607

2010

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Prediction Model for Antimalarial Activities of Hemozoin Inhibitors by Using Physicochemical Properties

Antimicrobial agents and chemotherapy, 2018-05, Vol.62 (5)

2018

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Theoretical Study on Mechanisms of the Epoxy−Amine Curing Reaction

Macromolecules, 2007-06, Vol.40 (12), p.4370-4377

2007

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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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Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-03, Vol.115 (12), p.2549-2556

2011

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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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High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (46), p.13425-13442

2011

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Formation of lipid raft nanodomains in homogeneous ternary lipid mixture of POPC/DPSM/cholesterol: Theoretical insights

Biochimica et biophysica acta. Biomembranes, 2022-11, Vol.1864 (11), p.184027-184027, Article 184027

2022

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Ab initio kinetic mechanism of OH-initiated atmospheric oxidation of pyrrole

Chemosphere (Oxford), 2021-01, Vol.263, p.127850, Article 127850

2021

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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 studies of thermal unimolecular decomposition of furan: A complementary deterministic and stochastic master equation model

Fuel (Guildford), 2020-03, Vol.264, p.116492, Article 116492

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 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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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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Performance of First-Principles-Based Reaction Class Transition State Theory

The journal of physical chemistry. B, 2016-03, Vol.120 (8), p.1871-1884

2016

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Migration and desorption of hydrogen atom and molecule on/from graphene

Carbon (New York), 2017-09, Vol.121, p.248-256

2017

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Ab initio kinetics of the C 2 H 2 + NH 2 reaction: a revisited study

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (31), p.17232-17239

2019

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Correction to Investigation into SARS-CoV‑2 Resistance of Compounds in Garlic Essential Oil

ACS omega, 2020-07, Vol.5 (26), p.16315-16315

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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The interplay of membrane fluidity, acyl chain order and area per lipid on the partitioning of two antidepressants paroxetine and sertraline

Soft matter, 2023-07, Vol.19 (29), p.5527-5537

2023

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Investigation into SARS-CoV‑2 Resistance of Compounds in Garlic Essential Oil

Thermal Decomposition of Methyl Butanoate: Ab Initio Study of a Biodiesel Fuel Surrogate

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

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

A density functional theory study on silver and bis-silver complexes with lighter tetrylene: are silver and bis-silver carbenes candidates for SARS-CoV-2 inhibition? Insight from molecular docking simulation

Detailed Modeling of Low-Temperature Propane Oxidation: 1. The Role of the Propyl + O2 Reaction

Prediction Model for Antimalarial Activities of Hemozoin Inhibitors by Using Physicochemical Properties

Theoretical Study on Mechanisms of the Epoxy−Amine Curing Reaction

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

Reactions of OH with Butene Isomers: Measurements of the Overall Rates and a Theoretical Study

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

High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical

Formation of lipid raft nanodomains in homogeneous ternary lipid mixture of POPC/DPSM/cholesterol: Theoretical insights

Ab initio kinetic mechanism of OH-initiated atmospheric oxidation of pyrrole

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

Ab-initio studies of thermal unimolecular decomposition of furan: A complementary deterministic and stochastic master equation model

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

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

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

Performance of First-Principles-Based Reaction Class Transition State Theory

Migration and desorption of hydrogen atom and molecule on/from graphene

Ab initio kinetics of the C 2 H 2 + NH 2 reaction: a revisited study

Correction to Investigation into SARS-CoV‑2 Resistance of Compounds in Garlic Essential Oil

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

The interplay of membrane fluidity, acyl chain order and area per lipid on the partitioning of two antidepressants paroxetine and sertraline

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