I, Dr. Manoj Kumar Chaudhary, am an internationally recognized expert in Density Functional Theory (DFT) and quantum chemical calculations, particularly in the study of drug molecules through spectroscopic methods. I have spent more than two decades in academic and professional careers. I completed my Ph.D. in Physics from Tribhuvan University in 2022, with the title Structural Properties of Ricobendazole and Cefradine using Vibrational Spectroscopy and Quantum Chemical Methods. Good publications in national and international journals signify the substantial contributions to the field of quantum chemistry and pharmacological research.

DFT and molecular docking study of biologically active molecules.

1. Indian Science and Research Fellowship (ISRF-2019) through Centre for Co-Operation in Science and Technology among Developing Societies (CCSTDS), India with award ID (DO/CCSTDS/204/2019). 2. Indian Science and Research Fellowship (ISRF-2023) India with award ID (INSA/DST ISRF/2023/NEP/08/13). 3. University Research Grant Commission, Sanothimi, Bhaktapur, Nepal. Faculty Research Grant FRG.79/80-S&T-05.

I have highly recognized the collaborative research. Mainly I have conducted the collaborative from Lucknow University, India; Universidade Federal do Ceará CP. 6030, Fortaleza, CE 60.455-900, Brazil; University of Allahabad, Prayagraj, India; SASTRA Deemed University, Thanjavur 613 401, Tamil Nadu, India; Far Western University, Mahendranagar, 10400, Nepal; and Mid-West University, Kohalpur, 21900, Nepal

PhD

Not necessary

Course No.: PHY301

Course No.: PHY502

Course No.: PHY552

1. Publication (Top 10 publications list with DOI)

1. Chaudhary, Manoj Kumar, T. Karthick, Bhawani Datt Joshi, Preeti Prajapati, Maria Silmara Alves de Santana, Alejandro Pedro Ayala, VS Jeba Reeda, and Poonam Tandon. "Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 246 (2021): 118976. https://doi.org/10.1016/j.saa.2020.118976 
2. Chaudhary, Manoj Kumar, Preeti Prajapati, Karnica Srivastava, Keilla Façanha Silva, Bhawani Datt Joshi, Poonam Tandon, and Alejandro Pedro Ayala. "Molecular interactions and vibrational properties of ricobendazole: Insights from quantum chemical 4 calculation and spectroscopic methods." Journal of Molecular Structure 1230 (2021): 129889. https://doi.org/10.1016/j.molstruc.2021.129889
3. Chaudhary, Manoj Kumar, Anubha Srivastava, Keshav Kumar Singh, Poonam Tandon, and Bhawani Datt Joshi. "Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approach." Computational and Theoretical Chemistry 1191 (2020): 113031. https://doi.org/10.1016/j.comptc.2020.113031
4. Chaudhary, Tarun, Manoj Kumar Chaudhary, Bhawani Datt Joshi, Maria Silmara Alves de Santana, and Alejandro Pedro Ayala. " Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach." Journal of Molecular Structure (2021): 130594. https://doi.org/10.1016/j.molstruc.2021.130594
5. Singh, Keshav Kumar, Poonam Tandon, Rajesh Kumar, Alka Misra, Manisha Yadav, Aftab Ahmad, and Manoj Kumar Chaudhary. "Formation of aminomethanol in ammonia-water interstellar ice." Monthly Notices of the Royal Astronomical Society 506, no. 2 (2021): 2059-2065. https://doi.org/10.1093/mnras/stab1778
6. Kanaoujiya, Rahul, Shruti Kumari Saroj, Shekhar Srivastava, and Manoj Kumar Chaudhary. "Renewable Polysaccharide and Biomedical Application of Nanomaterials." Journal of Nanomaterials 2022 (2022). https://doi.org/10.1155/2022/1050211
7. Chaudhary, T., Karthick, T., Chaudhary, Manoj Kumar, Tandon, P., & Joshi, B. D. (2023). Computational evaluation on molecular stability and binding affinity of methyldopa against Lysine-specific demethylase 4D Enzyme through quantum chemical computations and molecular docking analysis. Journal of Molecular Structure, 1286, 135518. https://doi.org/10.1016/j.molstruc.2023.135518
8. Chaudhary, Tarun, Manoj Kumar Chaudhary, Sudha Jain, Poonam Tandon, and Bhawani Datt Joshi. "The experimental and theoretical spectroscopic elucidation of molecular structure, electronic properties, thermal analysis, biological evaluation, and molecular docking studies of isococculidine." Journal of Molecular Liquids 391 (2023): 123212. https://doi.org/10.1016/j.molliq.2023.123212
9. Tirth Raj Paneru, Manoj Kumar Chaudhary, Poonam Tandon, Tarun Chaudhary, Bhawani Datt Joshi.(2024).Theoretical Study on Molecular Stability, Reactivity, and Drug Potential of Cirsilineol from DFT and Molecular Docking Methods. Reactivity, and Drug Potential of Cirsilineol from DFT and Molecular Docking Methods. Chemical Physics Impact, 8, 100641. https://doi.org/10.1016/j.chphi.2024.100641
10. Paneru, T. R., Chaudhary, Manoj Kumar, Joshi, B. D., & Tandon, P. (2024). Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability. Journal of Molecular Modeling, 30(11), 1-15. https://doi.org/10.1007/s00894-024-06146-1
11. Paneru, Tirth Raj, Manoj Kumar Chaudhary, Poonam Tandon, Bhawani Datt Joshi, Beatriz Pinheiro Bezerra, and Alejandro Pedro Ayala. "Spectroscopic (FT-IR and FT Raman) and quantum chemical study on monomer and dimer of benznidazole from DFT and molecular docking approaches." Heliyon (2025). https://doi.org/10.1016/j.heliyon.2025.e42104

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