Research Articles 

1. M. Naqi Ahamad, M. Shahid, Azaj Ansari, Manjeet Kumar, Musheer Ahmad, Ishaat M. Khan, Rahis Uddin, Rizwan Arif, A combined experimental and theoretical approach to structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(II) complex.  (DOI: 10.1039/C9NJ00228F). (Link)

2. M. Naqi Ahamad, Manjeet Kumar, Azaj Ansari, I. Mantasha, Musheer Ahmad, M. Shahid, Synthesis, characterization, theoretical studies and catecholase like activities of [MO6] type complexes. (DOI: 10.1039/C9NJ03729B). (Link)

3. I. Mantasha, M. Shahid, Manjeet Kumar, Azaj Ansari,  M. Nadeem Akhtar, Murad A. AlDamen, You Song, Musheer Ahmad, Ishaat M. Khan, Exploring solvent dependent catecholase activity in transition metal complexes: An experimental and theoretical approach. (DOI: 10.1039/C9NJ04374H). (Link)

4. M. Naqi Ahamad, Khushboo Iman, Md. Kausar Raza, Manjeet Kumar, Azaj Ansari, Musheer Ahmad, M.Shahid, Anticancer properties, apoptosis and catecholase mimic activities of dinuclear cobalt(II) and copper(II) Schiff base complexes. (DOI: 10.1016/j.bioorg.2019.103561 ). (Link)

5. Raghaba Sahu, Ranjan K Mohapatra, Saud I Al-Resayes, Debadutta Das, Pankaj K Parhi, Shakilur Rahman, Lucia Pintilie, Manjeet Kumar, Mohammad Azam, Azaj Ansari, An efficient synthesis towards the core of Crinipellin: TD-DFT and docking studies. (DOI: 10.1016/j.jscs.2020.101193). (Link)

6. Mohammad Azam, Prakash Kumar Sahoo, Ranjan K.Mohapatra, Manjeet Kumar, Azaj Ansari, Il Soo Moon, Arunabhiram Chutia, Saud I.Al-Resayes, Susanta Kumar Biswal, Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex. (DOI: 10.1016/j.molstruc.2021.132039). (Link)

7. Manjeet Kumar, Mursaleem Ansari, Azaj Ansari, Electronic, geometrical and photophysical facets of five coordinated porphyrin N-heterocyclic carbene transition metals complexes: A theoretical study. (DOI: 10.1016/j.saa.2022.121774). (Link) 

8. Oval Yadav, Manjeet Kumar, Himanshi Mittal, Kiran Yadav, Veronique Seidel, Azaj Ansari, Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases. (DOI: 10.3389/fphar.2022.982484). (Link)

9. Rehab Kadhim Al-Shemary, Ranjan K Mohapatra, Manjeet Kumar, Ashish K Sarangi, Mohammad Azam, Hardeep Singh Tuli, Azaj Ansari, Pranab K Mohapatra, Kuldeep Dhama, Synthesis, structural investigations, XRD, DFT, anticancer and molecular docking study of a series of thiazole based Schiff base metal complexes. (DOI: 10.1016/j.molstruc.2022.134676). (Link)

10. Manjeet Kumar, Manoj K. Gupta, Masood A. Rizvi, Azaj Ansari, Electronic structures and ligand effect on redox potential of iron and cobalt complexes: a computational insight. (DOI: 10.1007/s11224-022-02119-3). (Link)

11. Kalu Ram Bajya, Manjeet Kumar, Azaj Ansari, Sermadurai Selvakumar, Sulfonamide as photoinduced hydrogen atom transfer catalyst for organophotoredox hydrosilylation and hydrogermylation of activated alkenes. (DOI: 10.1002/adsc.202300040). (Link)

12. Farhat Vakil, M. Shahwaz Ahmad, Manjeet Kumar, Azaj Ansari, M. Shahid, Musheer Ahmad, Fabrication of Cd(II) metal-organic framework as a dual functional material: Efficient iodine capture and selective adsorption of cationic dye. (DOI: 10.1039/D3CE00048F). (Link)

13. Mohammad Azam, Soumya R. Barik, Pranab K. Mohapatra, Manjeet Kumar, Azaj Ansari, Ranjan K. Mohapatra, Agata Trzesowska-Kruszynska, Saud I. Al-Resayes, A Bowl-Shaped Zinc-Salen Complex: Structural Analysis and Molecular Docking Studies against Omicron-S and Delta-S Variants. (DOI: 10.1134/S0036023623600740). (Link)

14. Monika Rao, Manjeet Kumar, Somi Bhardwaj, Arup Sarkar, Manoj K. Gupta, Azaj Ansari, Theoretical Study for Formation of Metal-oxo of First Transition Series with 14-TMC Ligand: Drives for “Oxo Wall”. (DOI: 10.1039/D3DT02109B). (Link)

15. Ranjan K. Mohapatra, Ahmed Mahal, Azaj Ansari, Manjeet Kumar, Jyoti Prakash Guru, Ashish K. Sarangi, Aly Abdou, Snehasish Mishra, Mohammed Aljeldah, Bashayer M. AlShehail, Mohammed Alissa, Mohammed Garout, Ahmed Alsayyah, Ahmad A. Alshehri, Ahmed Saif, Abdulaziz Alqahtani, Fahd A. Alshehri, Aref A. Alamri, Ali A. Rabaan, Comparison of the Binding Energies of Approved MPOX Drugs and Phytochemicals Through Molecular Docking, Molecular Dynamics Simulation, and ADMET Studies: An in silico Approach. (DOI: 10.1016/j.jobb.2023.09.001). (Link)

16. Manjeet Kumar, Anagha Kizhake Talakkal, Ranjan K. Mohapatra, Azaj Ansari, Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights. (DOI: 10.1007/s00894-023-05731-0). (Link)

17. S. Kadhiravan, Mohammad Azam, Manjeet Kumar, Azaj Ansari, Ranjan K. Mohapatra, Saud I. Al-Resayes, Yathreb Oueslati, Mahboob Alam, K. Rajkumar, G. SenthilKumar, Synthesis, structural characterization, DFT studies, hirschfel surface analysis, and molecular docking studies of a Cu(II) complex derived from salicylaldehyde. (DOI: 10.1016/j.poly.2023.116691). (Link)

18. Manjeet Kumar, Manoj K. Gupta, Mursaleem Ansari, Azaj Ansari, C-H Bond Activation by High-valent Iron/Cobalt-oxo Complexes: A Quantum Chemical Modeling Approach. (DOI: 10.1039/D3CP05866B). (Link)

19. Hatem A. M. Saleh, Shabnam Khan, Manjeet Kumar, Azaj Ansari, M. Shahid, Farasha Sama, Khalil M. A. Qasem, Mohammad Yasir Khan, Mohd Mehtab, Musheer Ahmad, Mansour A. S. Salem, Fabrication of Unique Mixed-Valent CoICoII and CuICuII Metal–Organic Frameworks (MOFs) for Desulfurization of Fuels: A Combined Experimental and Theoretical Approach toward Green Fuel. (DOI: 10.1021/acs.inorgchem.3c03210). (Link)

20. Oval Yadav,‡ Manjeet Kumar,‡ Ranjan K. Mohapatra, Manoj K. Gupta, Mursaleem Ansari, Azaj Ansari, Mechanistic insights on the epoxidation of alkenes by high-valent non-heme Fe(IV) and Fe(V) oxidants: a comparative theoretical study. (DOI: 10.1039/D3NJ05528K). (Link) (‡ = These authors contributed equally to this work)

21. Sumit Sahil Malhotra, Manjeet Kumar, Manoj K. Gupta, Azaj Ansari, Theoretical Exploration of Copper Based Electrolytes for Third Generation Dye Sensitized Solar Cells. (DOI:10.1016/j.mtcomm.2024.109208). (Link) 

22. Sumit Sahil Malhotra, Mukhtar Ahmed, Manjeet Kumar, Mohammed A. Amin, Salah M. El-Bahy, Zeinhom M. El-Bahy, Ranjan K. Mohapatra, Azaj Ansari, Theoretical exploration of a di-carbazole based dye for 3rd generation dye-sensitized solar cells. (DOI:10.1016/j.mtcomm.2024.110182). (Link) 

23. Sharol Sebastian, Manjeet Kumar, Feroze Hussain, Sanju Rathore, Yajat Rohila, Meenakshi Goyat, Shaurya Prakash, Antresh Kumar, Priya Bhardwaj, Mulaka Maruthi, Azaj Ansari, Manoj Kumar Gupta, Unveiling Gelation and Antimicrobial Potentials of α-Acyloxy Carboxamides: Findings from Experimental and Theoretical Approach. (DOI:10.1002/cmdc.202400774). (Link) 

24. Mohd Zeeshan, Manjeet Kumar, Azaj Ansari, Abdullah Alarifi, Xiang Li, Younes S.A. Ghanem, Mohammad Yasir Khan, Md Abu Shahyn. Islam, Qubad Touqeer, Hebah Rashid, Mohd Azhar Aziz, Umrah Arshad, M. Shahid, Pyridine-2,4-dicarboxylate as an organic chelating ligand towards cobalt(II) for designing a novel complex: X-ray studies, DFT analysis, and evaluation of catechol oxidase mimic activity and anticancer property towards A549 cell line. (DOI:10.1016/j.ica.2025.122663). (Link) 

25. Mukhtar Ahmed,‡ Manjeet Kumar,‡ Subodh, Sumit Sahil Malhotra, Abdullah Saad Alsubaie, Manoj Kumar Gupta, Azaj Ansari Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration. (DOI: 10.1016/j.jmgm.2025.109083). (Link) (‡ = These authors contributed equally to this work) 

26. Aman Kumar, Manjeet Kumar, Mettle Brahma, Shaurya Prakash, Antresh Kumar, Mulaka Maruthi, Azaj Ansari, Surender Singh, Ramesh Kataria, Vinod Kumar, Design, Synthesis, Characterization and Exploration of Biological Potential of New Thiazole-Pyrazolone Hybrids. (DOI: 10.1016/j.molstruc.2025.143296). (Link) 

Book Chapters 

1. Manjeet Kumar, Deepak Yadav, Vinod Kumar, Azaj Ansari, An Overview of Organometallic Compounds: Important Terms and Terminologies, In: Recent Advances in Organometallic Chemistry Synthetic, Mechanistic and Medicinal Perspective.  (DOI: 10.1016/B978-0-323-90596-1.00001-8). (Link)

2. Preeti Singh, Yadav Preeti, Badri Parshad, Deepak Yadav, Sushmita, Manjeet Kumar, Hybrid Organometallic Compounds as Potent Antimalarial Agents, In: Recent Advances in Organometallic Chemistry Synthetic, Mechanistic and Medicinal Perspective.  (DOI:10.1016/B978-0-323-90596-1.00008-0). (Link)

3. Deepak Yadav, Sushmita, Shramila Yadav, Sunil Kumar, Manjeet Kumar, Vinod Kumar, Role of Organometallic Compounds in Neglected Tropical Diseases, In: Recent Advances in Organometallic Chemistry Synthetic, Mechanistic and Medicinal Perspective.  (DOI: 10.1016/B978-0-323-90596-1.00004-3). (Link)

4. Monika, Oval Yadav, Manjeet Kumar, Ranjan Kumar Mohapatra, Vitthalrao Swamirao Kashid, Azaj Ansari, A Computational Approach toward the Role of Biomimic Complexes in Hydroxylation Reactions, In: Recent Advances in Organometallic Chemistry Synthetic, Mechanistic and Medicinal Perspective.  (DOI: 10.1016/B978-0-323-90596-1.00013-4). (Link)