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Phytochemical components of Allium Jesdianum flower as effective corrosion-resistant materials for Fe(110), Al(111), and Cu(111): DFT study

Arabian journal of chemistry, 2023-04, Vol.16 (4), p.104625, Article 104625

Wazzan, Nuha

2023

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Theoretical investigation of anthanthrene-based dyes in dye‐sensitized solar cell applications: Effect of nature of alkyl-substitutions and number of anchoring groups

Arabian journal of chemistry, 2022-08, Vol.15 (8), p.103969, Article 103969

Wazzan, Nuha

2022

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Corrigendum to “Theoretical investigation of anthanthrene-based dyes in dye‐sensitized solar cell applications: Effect of nature of alkyl-substitutions and number of anchoring groups” [Arab. J. Chem. 15(8) (2022) 103969]

Arabian journal of chemistry, 2023-03, Vol.16 (3), p.104529, Article 104529

Wazzan, Nuha

2023

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Adsorption of non-steroidal anti-inflammatory drugs (NSAIDs) on nanographene surface: Density functional theory study

Arabian journal of chemistry, 2021-03, Vol.14 (3), p.103002, Article 103002

Wazzan, Nuha

2021

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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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DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution

Journal of Industrial and Engineering Chemistry, 2015, 26(0), , pp.291-308

Wazzan, Nuha Ahmed

2015

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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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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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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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A DFT/TDDFT investigation on the efficiency of novel dyes with ortho-fluorophenyl units (A1) and incorporating benzotriazole/benzothiadiazole/phthalimide units (A2) as organic photosensitizers with D–A2–π–A1 configuration for solar cell applications

Journal of computational electronics, 2019-06, Vol.18 (2), p.375-395

Wazzan, Nuha A.

2019

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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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Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications

Journal of molecular modeling, 2020-10, Vol.26 (10), p.288-288, Article 288

2020

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Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications

Journal of molecular modeling, 2023-04, Vol.29 (4), p.86-86, Article 86

2023

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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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Molecular and periodic DFT calculations of the corrosion protection of Fe(110) by individual components of Aerva lanata flower as a green corrosion inhibitor

Journal of Saudi Chemical Society, 2022-11, Vol.26 (6), p.101566, Article 101566

2022

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Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-12, Vol.118 (50), p.11787-11796

2014

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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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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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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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Physico-chemical interpretations of the adsorption isotherms of D–π–A sensitizers with pyridyl group on TiO2 for dye sensitized solar cells using statistical physics and density functional theory

Journal of materials research and technology, 2021-11, Vol.15, p.369-383

2021

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Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study

Structural chemistry, 2020-12, Vol.31 (6), p.2451-2461

2020

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Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

ACS omega, 2021-04, Vol.6 (13), p.8967-8975

2021

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Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

Research on chemical intermediates, 2020-06, Vol.46 (6), p.3247-3262

2020

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MP2 calculations of the effect of the π-conjugation on the electronic and nonlinear optical properties of para-nitroaniline (pNA) derivatives

Optical materials, 2020-12, Vol.110, p.110465, Article 110465

Wazzan, Nuha

2020

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Phytochemical components of Allium Jesdianum flower as effective corrosion-resistant materials for Fe(110), Al(111), and Cu(111): DFT study

Theoretical investigation of anthanthrene-based dyes in dye‐sensitized solar cell applications: Effect of nature of alkyl-substitutions and number of anchoring groups

Corrigendum to “Theoretical investigation of anthanthrene-based dyes in dye‐sensitized solar cell applications: Effect of nature of alkyl-substitutions and number of anchoring groups” [Arab. J. Chem. 15(8) (2022) 103969]

Adsorption of non-steroidal anti-inflammatory drugs (NSAIDs) on nanographene surface: Density functional theory study

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

DFT calculations of thiosemicarbazide, arylisothiocynates, and 1-aryl-2,5-dithiohydrazodicarbonamides as corrosion inhibitors of copper in an aqueous chloride solution

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

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

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

A DFT/TDDFT investigation on the efficiency of novel dyes with ortho-fluorophenyl units (A1) and incorporating benzotriazole/benzothiadiazole/phthalimide units (A2) as organic photosensitizers with D–A2–π–A1 configuration for solar cell applications

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

Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications

Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications

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

Molecular and periodic DFT calculations of the corrosion protection of Fe(110) by individual components of Aerva lanata flower as a green corrosion inhibitor

Can Short- and Middle-Range Hybrids Describe the Hyperpolarizabilities of Long-Range Charge-Transfer Compounds?

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

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

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

Physico-chemical interpretations of the adsorption isotherms of D–π–A sensitizers with pyridyl group on TiO2 for dye sensitized solar cells using statistical physics and density functional theory

Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

MP2 calculations of the effect of the π-conjugation on the electronic and nonlinear optical properties of para-nitroaniline (pNA) derivatives

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