Investigations into the anti-inflammatory and anti-diabetic activity of newly synthesized derivatives of 4AP2BOB utilizing DFT, molecular docking and spectroscopic characterization
Selvakumaran, M., Imran, Predhanekar Mohamed, Kubaib, Attar, Azam, Mohammad, Aathif Basha, A., Al-Resayes, Saud I.
Published in Journal of molecular liquids (15.02.2024)
Published in Journal of molecular liquids (15.02.2024)
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Journal Article
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
Kubaib, Attar, Mohamed Imran, Predhanekar, Aathif Basha, A.
Published in Computational and theoretical chemistry (01.11.2022)
Published in Computational and theoretical chemistry (01.11.2022)
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Journal Article
Dielectric relaxation and dipole moment studies of hydrogen bonded complexes for enanthamide and valeramide with halogenated phenols using J-band microwave frequency
Basha, A Aathif, Khan, F Liakath Ali, Muzammil, P, Fasiuddin, G S
Published in Materials research express (01.07.2022)
Published in Materials research express (01.07.2022)
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Design, Transport/Molecular Scale Electronics, Electric Properties, and a Conventional Quantum Study of a New Potential Molecular Switch for Nanoelectronic Devices
Hadi, Hamid, Gassoumi, Bouzid, Nasr, Samia, Safari, Reza, Basha, A. Aathif, Imran, Predhanekar Mohamed, Ghalla, Houcine, Caccamo, Maria Teresa, Ayachi, Sahbi
Published in ACS omega (09.01.2024)
Published in ACS omega (09.01.2024)
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Chelation Agent As Potential Target Antioxidant: DFT, Physicochemical Properties, Topological Analysis, and Molecular Docking Studies into Intramolecular Interactions
Kubaib, Attar, Imran, Predhanekar Mohamed, Anandaratchagan, K., Selvakumaran, M., Sulthanudeen, S., Sanjeev, S., Basha, A. Aathif
Published in Russian Journal of Physical Chemistry A (01.12.2023)
Published in Russian Journal of Physical Chemistry A (01.12.2023)
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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
Begum, Shaik Yasmin, Imran, Predhanekar Mohamed, Kubaib, Attar, Yassin, Mohamed Taha, Al-Otibi, Fatimah O, Selvakumaran, M, Basha, A Aathif, Sulthanudeen, S
Published in RSC advances (18.09.2024)
Published in RSC advances (18.09.2024)
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Exploring high-performance functionalized corannulene dimers: A DFT-based investigation for novel photovoltaic applications
Hadi, Hamid, Chouchen, Bilel, Nasr, Samia, Bouzid, Gassoumi, Chérif, Imen, Basha, Aathif, Kubaib, Attar, Imran, Predhanekar Mohamed, Caccamo, Maria Teresa, Ladhari, Taoufik, Ayachi, Sahbi
Published in Synthetic metals (01.03.2024)
Published in Synthetic metals (01.03.2024)
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Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects
Basha, A. Aathif, Kubaib, Attar, Azam, Mohammad
Published in Computational and theoretical chemistry (01.01.2024)
Published in Computational and theoretical chemistry (01.01.2024)
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Journal Article
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
Basha, A. Aathif, Khan, F. Liakath Ali, Muthu, S., Imran, Predhanekar Mohamed, Kubaib, Attar
Published in Journal of molecular liquids (15.01.2023)
Published in Journal of molecular liquids (15.01.2023)
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Journal Article
Influence of nitrogen exchange in the core-shell structure of naphthalenediimide molecules on the advancement of quantum electronic properties
Hadi, Hamid, Mahmoud, Ahmed Mahmoud Ahmed, Cherif, Imen, Safari, Reza, Gassoumi, Bouzid, Abdelaziz, Balkis, Basha, A Aathif, Imran, Predhanekar Mohamed, Khan, Muhammad Usman, Zandi, Hasan, Mahdouani, Mounira, Ayachi, Sahbi, Ben Chaabane, Rafik, Hessien, Mahmoud M.
Published in Synthetic metals (01.12.2024)
Published in Synthetic metals (01.12.2024)
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Journal Article
Valeramide and Halo-phenol in a Non-polar Liquid: DFT Based Characterization and Reactivity, Non-covalent Interaction, and Dielectric Relaxation Studies
Basha, A. Aathif, Ali Khan, F. Liakath, Mohamed Imran, Predhanekar, Kubaib, Attar
Published in Polycyclic aromatic compounds (28.01.2023)
Published in Polycyclic aromatic compounds (28.01.2023)
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Solvation model, Vibrational analysis, Electronic level, Non-Covalent interactions and Molecular docking investigations of 6-Chloro-2-(4-Aminophenyl)-1H-Benzimidazole
Fasiuddin, G.S, Basha, A. Aathif, Kubaib, Attar, Azam, Mohammad, Muzammil, P., Bouzid, Gassoumi, Ayachi, Sahbi, Ali Khan, F. Liakath, Mohamed Imran, Predhanekar, Al-Resayes, Saud I.
Published in Journal of molecular liquids (15.03.2024)
Published in Journal of molecular liquids (15.03.2024)
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Journal Article