| DFT/and TD-DFT/PCM calculations of molecular structure, spectroscopic characterization, NLO and NBO analyses of 4-(4-chlorophenyl) and 4-[4-(dimethylamino) phenyl]-2-oxo-1, 2 … NA Wazzan, OS Al-Qurashi, HM Faidallah Journal of Molecular Liquids 223, 29-47, 2016 | 49 | 2016 |
| Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications G Deogratias, OS Al-Qurashi, N Wazzan, T Pogrebnaya, A Pogrebnoi Journal of Molecular Modeling 26, 1-15, 2020 | 30 | 2020 |
| Modeling of efficient pyrene-core substituted with electron-donating groups as hole-transporting materials in perovskite solar cells N Andijani, O Al-Qurashi, N Wazzan, A Irfan Solar Energy 188, 898-912, 2019 | 20 | 2019 |
| Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study G Deogratias, OS Al-Qurashi, N Wazzan, N Seriani, T Pogrebnaya, ... Structural Chemistry 31, 2451-2461, 2020 | 17 | 2020 |
| Single-and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations OS Al-Qurashi, A Jedidi, N Wazzan Journal of Molecular Graphics and Modelling 104, 107833, 2021 | 16 | 2021 |
| 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 … R Kellal, DB Left, ZS Safi, N Wazzan, OS Al-Qurashi, M Zertoubi Journal of Industrial and Engineering Chemistry 125, 370-389, 2023 | 14 | 2023 |
| Exploring the effect of mono-and di-fluorinated triphenylamine-based molecules as electron donors for dye-sensitised solar cells OS Al-Qurashi, NA Wazzan, IB Obot Molecular Simulation 46 (1), 41-53, 2020 | 13 | 2020 |
| Prediction of power conversion efficiencies of diphenylthienylamine-based dyes adsorbed on the titanium dioxide nanotube OS Al-Qurashi, N Wazzan ACS omega 6 (13), 8967-8975, 2021 | 12 | 2021 |
| Molecular and periodic DFT calculations of the corrosion protection of Fe (1 1 0) by individual components of Aerva lanata flower as a green corrosion inhibitor OS Al-Qurashi, N Wazzan Journal of Saudi Chemical Society 26 (6), 101566, 2022 | 11 | 2022 |
| DFT investigation on the intramolecular and intermolecular proton transfer processes in 2-aminobenzothiazole (ABT) in the gas phase and in different solvents N Wazzan, Z Safi, R Al-Barakati, O Al-Qurashi, L Al-Khateeb Structural Chemistry 31, 243-252, 2020 | 10 | 2020 |
| Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications G Deogratias, OS Al-Qurashi, N Wazzan Journal of Molecular Modeling 29 (4), 86, 2023 | 8 | 2023 |
| Effect of substituent in the acceptor on optical and electronic properties of triphenylamine based dyes: A density functional theory/time-dependent density functional theory … G Deogratias, OS Al-Qurashi, N Wazzan, T Pogrebnaya, A Pogrebnoi Materials Science in Semiconductor Processing 150, 106935, 2022 | 8 | 2022 |
| Performance enhancement of catechin-graphene quantum dot nanocomposites functionalized with carboxyl and doped/decorated with boron towards dye-sensitized solar cell … N Alsmani, OS Al-Qurashi, N Wazzan Journal of Molecular Graphics and Modelling 121, 108427, 2023 | 7 | 2023 |
| 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 … R Albarakati, O Al-Qurashi, Z Safi, N Wazzan Structural Chemistry 35 (1), 277-295, 2024 | 6 | 2024 |
| A sustainable approach exploiting Chrysanthemum Coronarium flowers distillation waste as a corrosion suppressor for low carbon steel in monoprotic acid medium through … R Kellal, DB Left, ZS Safi, A Thoume, NA Wazzan, OS AL-Qurashi, ... Materials Chemistry and Physics 314, 128846, 2024 | 3 | 2024 |
| Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study R Costa, OS Al-Qurashi, N Wazzan, A Pogrebnoi, T Pogrebnaya Molecular Simulation 48 (8), 647-661, 2022 | 3 | 2022 |
| Theoretical investigation of the nitrogen-heterocyclic as π-linker in diphenylthienylamine-based dyes adsorbed on TiO2 nanotubes for DSSCs applications OS Al-Qurashi, N Wazzan Molecular Physics 119 (11), e1919772, 2021 | 3 | 2021 |
| DFT investigation on the linear and nonlinear optical properties of the tautomers and derivatives of 2-aminobenzothiazole (ABT) in the gas phase and different solvents N Wazzan, Z Safi, O Al-Qurashi Journal of King Saud University-Science 32 (6), 2710-2716, 2020 | 3 | 2020 |
| Optoelectronic properties of Portulacaxanthin III (PXIII), GQD/Os-GQD-PXIII nanocomposites, and their coupling with photoanode in dye-sensitized solar cells: Molecular and … N Wazzan, OS Al-Qurashi Optik 274, 170591, 2023 | 2 | 2023 |
| PCM/DFT investigation of the hydrogen-bonds capability of 4-[4-(dimethylamino) phenyl]-2-oxo-1, 2, 5, 6-tetrahydrobenzo [h] quinoline-3-carbonitrile (MAPC) OS Al-Qurashi, NA Wazzan Journal of Molecular Liquids 243, 157-168, 2017 | 2 | 2017 |
