Dr. A. Aathif Basha

All Stories

1. 
   Comprehensive Theoretical, Spectroscopic, Solvent, Topological and Antimicrobial investigation of 5-Chloro-6-fluoro-2-(2-pyrazinyl)-1H-benzimidazole

   Article • Scientific Reports, December 2025, Springer Science + Business Media

   Dr Mohammad Rehan Ajmal Khan, Dr. A. Aathif Basha

2. 
   Green synthesis, characterization, and therapeutic potential of 2-(Thiophen-2-ylmethylene)malononitrile: Insights into molecular interactions with cyclooxygenase-2 (COX-2)

   Article • Journal of Molecular Structure, December 2025, Elsevier

   Dr. A. Aathif Basha

3. 
   New rovibronic line list for the A1Π - X1Σ+ transition of the MgH- anion

   Article • Journal of Physics Conference Series, June 2025, Institute of Physics Publishing

   Dr. A. Aathif Basha

4. 
   Exploring high-performance functionalized corannulene dimers: A DFT-based investigation for novel photovoltaic applications

   Article • Synthetic Metals, March 2024, Elsevier

   Dr. A. Aathif Basha

5. 
   Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole

   Article • Journal of Molecular Liquids, March 2024, Elsevier

   Dr. A. Aathif Basha

6. 
   Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization

   Article • Journal of Molecular Liquids, February 2024, Elsevier

   Dr. A. Aathif Basha

7. 
   Dielectric relaxation studies of propanamide and Butanamide with halogenated phenols in benzene

   Article • January 2024, American Institute of Physics

   Dr. A. Aathif Basha

8. 
   Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects

   Article • Computational and Theoretical Chemistry, January 2024, Elsevier

   Dr. A. Aathif Basha

9. 
   Unveiling multifunctional inhibitors: holistic spectral, electronic and molecular characterization, coupled with biological profiling of substituted pyridine derivatives against LD transpeptidase, heme oxygenase and PPAR gamma

   Article • RSC Advances, January 2024, Royal Society of Chemistry

   Dr. A. Aathif Basha

10. 
    Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices

    Article • ACS Omega, December 2023, American Chemical Society (ACS)

    Dr. A. Aathif Basha

11. 
    Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions

    Article • Russian Journal of Physical Chemistry A, December 2023, Pleiades Publishing Ltd

    Dr. A. Aathif Basha

12. 
    Ternary Mixture of Pentanamide in Solvent Analogy with Halogenated Phenol: Experimental, Theoretical, andIn SilicoBiological Studies

    Article • ACS Omega, September 2023, American Chemical Society (ACS)

    Dr. A. Aathif Basha

13. 
    Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies

    Article • Polycyclic Aromatic Compounds, January 2023, Taylor & Francis

    Dr. A. Aathif Basha

14. 
    Dielectrics relaxation studies of acrylamide and acetanilide with halogenated phenols in benzene

    Article • January 2023, American Institute of Physics

    Dr. A. Aathif Basha

15. 
    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

    Article • Journal of Molecular Liquids, January 2023, Elsevier

    Dr. A. Aathif Basha

16. 
    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

    Article • Computational and Theoretical Chemistry, November 2022, Elsevier

    Dr. A. Aathif Basha

17. 
    Dielectric relaxation and thermodynamical parameters of hydrogen bonded complexes for Heptanamide and Pentanamide with halogenated phenols in benzene

    Article • Journal of Molecular Liquids, October 2022, Elsevier

    Dr. A. Aathif Basha

18. 
    Dielectric relaxation and dipole moment studies of hydrogen bonded complexes for enanthamide and valeramide with halogenated phenols using J-band microwave frequency

    Article • Materials Research Express, July 2022, Institute of Physics Publishing

    Dr. A. Aathif Basha

19. 
    Relaxation in dielectric studies, hydrogen bonded complexes of hexanamide and octanamide with 4-halophenols using X and J-bands microwave frequency

    Article • Materials Today Proceedings, January 2022, Elsevier

    Dr. A. Aathif Basha

20. 
    Dielectric Relaxation Studies of Hydrogen Bonded Complexes of Benzamide and Acetamide with Halogenated Phenols Using X-band Microwave Frequency

    Article • ASEAN Journal on Science and Technology for Development, December 2021, Universiti Brunei Darussalam

    Dr. A. Aathif Basha