21 results on '"Kubaib, Attar"'
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2. Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole
3. Exploring high-performance functionalized corannulene dimers: A DFT-based investigation for novel photovoltaic applications
4. Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization
5. Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects
6. Targeted design and synthesis of phenyl-substituted isonicotinyl derivatives with a focus on antimicrobial, antioxidant and antidiabetic properties
7. Application of lithium and a few relevant electrolytes evaluated as secondary batteries studied using molecular descriptors, band structure and DOS
8. Dielectric relaxation, dipole moment, electronic characterization and non-covalent interaction behavior of valeramide and halo-phenol in non-polar liquid: A density functional theory-based approach
9. Fabrication of Li, Na and K electrolytes with doping elements for improved efficiency based on MOT and symmetry
10. Utilizing Sida Acuta Leaves for Low-Cost Adsorption of Chromium (VI) Heavy Metal with Activated Charcoal
11. Novel Benzimidazole linked piperidine derivatives screened for antibacterial and antioxidant properties with Density Functional and Molecular Mechanic tools
12. Novel acridone derivatives probed using DFT, including design, synthesis, characterization with anti-oxidant and anti-mitotic screening
13. Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach
14. DESIGN AND IN SILICO VALIDATION OF VITAMIN B5 AND ITS DERIVATIVES AS A POTENTIAL TARGET AGAINST CYCLOPHILIN A (CyPA)
15. Review of: "Expansion of the Experimental Antifungal Activities Through in Silico Docking Study of Compounds From Albizia Lebbeck"
16. Review of: "Synthesis and Antibacterial Screening of Cefradine Schiff Bases and Their Metal Salts"
17. Exploring the Antiviral Potency of γ-FP and PA Compounds: Electronic Characterization, Non-Covalent Interaction Analysis and Docking Profiling with Emphasis on QTAIM Aspects
18. Insights into the binding mechanism of 2,5‐substituted 4‐pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM, dynamics and docking simulations of protein–ligand complexes.
19. Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies
20. Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, and In Silico Biological Studies.
21. Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries
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