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Benchmark calculations of proton affinity and gas‐phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para‐substituted benzaldehyde compounds

Journal of computational chemistry, 2021-06, Vol.42 (16), p.1106-1117

2021

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DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution

Scientific reports, 2022-10, Vol.12 (1), p.17798-17798, Article 17798

2022

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Designing of phosphorous based highly functional dendrimeric macromolecular resin as an effective coating material for carbon steel in NaCl: Computational and experimental studies

Journal of applied polymer science, 2021-01, Vol.138 (2), p.n/a

2021

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Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study

Frontiers in chemistry, 2018-05, Vol.6, p.155-155

2018

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Synthesis, physicochemical properties, theoretical and electrochemical studies of tetraglycidyl methylenedianiline

Journal of molecular structure, 2022-10, Vol.1265, p.133508, Article 133508

2022

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Theoretical calculation of the adiabatic electron affinity and vertical electron affinity of some hydantoin drugs

Journal of Saudi Chemical Society, 2023-11, Vol.27 (6), p.101725, Article 101725

2023

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Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods

Chemical physics letters, 2022-03, Vol.791, p.139349, Article 139349

2022

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Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1H-NMR

Journal of Taibah University for Science, 2023-12, Vol.17 (1)

2023

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A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Structural chemistry, 2024-02, Vol.35 (1), p.277-295

2024

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Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches

Scientific reports, 2024-07, Vol.14 (1), p.16857-21, Article 16857

2024

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Soaking Maize Seeds in Zeatin-Type Cytokinin Biostimulators Improves Salt Tolerance by Enhancing the Antioxidant System and Photosynthetic Efficiency

Plants (Basel), 2022-04, Vol.11 (8), p.1004

2022

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Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium

International journal of molecular sciences, 2021-06, Vol.22 (11), p.6090

2021

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A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H2SO4 Environment

Polymers, 2023-04, Vol.15 (8), p.1967

2023

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Evaluation of Natural Weed Extract on the Safety of Corrosion Inhibition of Stainless Steel-410 Pipelines in the De-scaling Process

Journal of bio- and tribo-corrosion, 2023-12, Vol.9 (4), Article 76

2023

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Theoretical calculation of the adiabatic electron affinities of the monosubstituted benzaldehyde derivatives

Journal of King Saud University. Science, 2023-07, Vol.35 (5), p.102719, Article 102719

2023

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Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation

Journal of molecular modeling, 2024-08, Vol.30 (8), p.271, Article 271

2024

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Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide)

Journal of computational chemistry, 2021-10, Vol.42 (26), p.1873-1884

2021

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Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Frontiers in environmental science, 2022-08, Vol.10

2022

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Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

BMC chemistry, 2022-03, Vol.16 (1), p.17-17, Article 17

2022

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Investigation of Two Corrosion Inhibitors in Acidic Medium Using Weight Loss, Electrochemical Study, Surface Analysis, and Computational Calculation

Journal of bio- and tribo-corrosion, 2022-09, Vol.8 (3), Article 86

2022

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Comparative study of some epoxy polymers based on bisphenolic and aromatic diamines: synthesis, viscosity, thermal properties computational and statistical approaches

Journal of polymer research, 2021-05, Vol.28 (5), Article 165

2021

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Tautomeric Study of Neutral, Protonated and Deprotonated Isorhodanine Based on High Level Density Functional Theory

Oriental journal of chemistry, 2016, Vol.32 (5), p.2371-2381

Safi, Zaki

2016

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Flame retardancy of an intumescent epoxy resin containing cyclotriphosphazene: experimental, computational and statistical studies

Iranian polymer journal, 2021-11, Vol.30 (11), p.1169-1179

2021

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Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study

International journal of quantum chemistry, 2013-04, Vol.113 (7), p.908-915

2013

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Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies

Heliyon, 2019-03, Vol.5 (3), p.e01340-e01340, Article e01340

2019

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Benchmark calculations of proton affinity and gas‐phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para‐substituted benzaldehyde compounds

DFT calculations of 1H- and 13C-NMR chemical shifts of 3-methyl-1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine in solution

Designing of phosphorous based highly functional dendrimeric macromolecular resin as an effective coating material for carbon steel in NaCl: Computational and experimental studies

Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study

Synthesis, physicochemical properties, theoretical and electrochemical studies of tetraglycidyl methylenedianiline

Theoretical calculation of the adiabatic electron affinity and vertical electron affinity of some hydantoin drugs

Calculation of vertical and adiabatic ionization potentials for some benzaldehydes using hybrid DFT, multilevel G3B3 and MP2 methods

Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1H-NMR

A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations

Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches

Soaking Maize Seeds in Zeatin-Type Cytokinin Biostimulators Improves Salt Tolerance by Enhancing the Antioxidant System and Photosynthetic Efficiency

Cellulose-Based Hectocycle Nanopolymers: Synthesis, Molecular Docking and Adsorption of Difenoconazole from Aqueous Medium

A Combined Experimental and Computational (DFT, RDF, MC and MD) Investigation of Epoxy Resin as a Potential Corrosion Inhibitor for Mild Steel in a 0.5 M H2SO4 Environment

Evaluation of Natural Weed Extract on the Safety of Corrosion Inhibition of Stainless Steel-410 Pipelines in the De-scaling Process

Theoretical calculation of the adiabatic electron affinities of the monosubstituted benzaldehyde derivatives

Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation

Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide)

Eco-Friendly Synthesis and Characterization of Double-Crossed Link 3D Graphene Oxide Functionalized With Chitosan for Adsorption of Sulfamethazine From Aqueous Solution: Experimental and DFT Calculations

Experimental and theoretical study for removal of trimethoprim from wastewater using organically modified silica with pyrazole-3-carbaldehyde bridged to copper ions

Investigation of Two Corrosion Inhibitors in Acidic Medium Using Weight Loss, Electrochemical Study, Surface Analysis, and Computational Calculation

Comparative study of some epoxy polymers based on bisphenolic and aromatic diamines: synthesis, viscosity, thermal properties computational and statistical approaches

Tautomeric Study of Neutral, Protonated and Deprotonated Isorhodanine Based on High Level Density Functional Theory

Flame retardancy of an intumescent epoxy resin containing cyclotriphosphazene: experimental, computational and statistical studies

Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study

Anticorrosive properties of Hexa (3-methoxy propan-1,2-diol) cyclotri-phosphazene compound for carbon steel in 3% NaCl medium: gravimetric, electrochemical, DFT and Monte Carlo simulation studies

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