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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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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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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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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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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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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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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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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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A new approach for the evaluation of liquid waste generated from plant extraction process for the corrosion mitigation of carbon steel in acidic medium: Case of Chrysanthemum Coronarium stems

Journal of Industrial and Engineering Chemistry, 2023, 125(0), , pp.370-389

2023

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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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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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Rebalancing Nutrients, Reinforcing Antioxidant and Osmoregulatory Capacity, and Improving Yield Quality in Drought-Stressed Phaseolus vulgaris by Foliar Application of a Bee-Honey Solution

Plants (Basel), 2022-12, Vol.12 (1), p.63

2022

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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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Assessment of New Imidazol Derivatives and Investigation of Their Corrosion-Reducing Characteristics for Carbon Steel in HCl Acid Solution

Coatings (Basel), 2023-08, Vol.13 (8), p.1405

2023

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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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Theoretical Investigation of Tautomerism Stability of Hydantoin in the Gas Phase and in the Solution

Oriental journal of chemistry, 2014, Vol.30 (3), p.1045-1054

2014

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Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: A theoretical study

Chemical physics letters, 2014-08, Vol.610-611, p.321-330

2014

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A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

Journal of molecular structure, 2017-04, Vol.1134, p.751-761

2017

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Theoretical calculation of the influence of internal acceptor on photovoltaic performances in triphenylamine-based dyes for dye-sensitized solar cells

Journal of photochemistry and photobiology. A, Chemistry., 2023-09, Vol.443, p.114827, Article 114827

2023

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DFT calculations of 1 H- and 13 C-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

2022

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A theoretical study on the structure of thiazolidine-2,4-dione and its 5-substituted derivatives in the gas phase. Implications for the thiazolidine-2,4-dione -water complex

Arabian journal of chemistry, 2016-09, Vol.9 (5), p.616-625

Safi, Zaki S.

2016

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N-Halamine-modified mesoporous silica for water disinfection

Materials chemistry and physics, 2023-01, Vol.293, p.126936, Article 126936

2023

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Modeling of tenofovir disoproxil fumarate decontamination using sodium alginate-encapsulated activated carbon: Molecular dynamics, monte carlo and density functional theory

Colloids and surfaces. A, Physicochemical and engineering aspects, 2023-04, Vol.663, p.131057, Article 131057

2023

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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

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

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

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

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

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

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

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

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

A new approach for the evaluation of liquid waste generated from plant extraction process for the corrosion mitigation of carbon steel in acidic medium: Case of Chrysanthemum Coronarium stems

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

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

Rebalancing Nutrients, Reinforcing Antioxidant and Osmoregulatory Capacity, and Improving Yield Quality in Drought-Stressed Phaseolus vulgaris by Foliar Application of a Bee-Honey Solution

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

Assessment of New Imidazol Derivatives and Investigation of Their Corrosion-Reducing Characteristics for Carbon Steel in HCl Acid Solution

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

Theoretical Investigation of Tautomerism Stability of Hydantoin in the Gas Phase and in the Solution

Proton affinity and molecular basicity of m- and p-substituted benzamides in gas phase and in solution: A theoretical study

A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron

Theoretical calculation of the influence of internal acceptor on photovoltaic performances in triphenylamine-based dyes for dye-sensitized solar cells

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

A theoretical study on the structure of thiazolidine-2,4-dione and its 5-substituted derivatives in the gas phase. Implications for the thiazolidine-2,4-dione -water complex

N-Halamine-modified mesoporous silica for water disinfection

Modeling of tenofovir disoproxil fumarate decontamination using sodium alginate-encapsulated activated carbon: Molecular dynamics, monte carlo and density functional theory

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