Faculty & Staff
Contact
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Email
deepakkumar.cy.mp@msrua.ac.in
- Phone
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Dr. Deepak Kumar
Associate Professor
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School/College
Faculty of Natural Sciences
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Department
Department of Chemistry
Dr. Deepak Kumar joined the Department of Chemistry under the Faculty of Mathematical and Physical Sciences, RUAS as an Assistant Professor at the beginning of 2020. He has degrees in BSc Chemistry (Honors) and MSc Chemistry from Kirori Mal College, University of Delhi. He has followed it up with a PhD in Computational Quantum Chemistry from CSIR-NCL, Pune. He joined Indian Institute of Technology, Bombay as an Institute Post-doctoral Fellow and soon after, moved to Ulsan National Institute of Science and Technology, South Korea as a Post-doctoral Research Associate. He wants to do extensive research in the areas of DFT investigations of technological important reactions (HER, ORR, OER and NRR) and computational nano-catalysis. He has contributed to publications in peer reviewed journals and presentations at national and international conferences.
Qualifications
- B.Sc. (H) Chemistry
Kirori Mal College, University of Delhi, 2009
- M.Sc. Physical Chemistry
Kirori Mal College, University of Delhi, 2006
- Ph.D. Computational Quantum Chemistry
CSIR-National Chemical Laboratory, Pune, 2018
Experience
Total Years of Experience5 Years/ 2 Months
Training Experience (Topics)
- Quantum Chemistry Softwares: VASP, Quantum Espresso, Gaussian, GAMESS, SIESTA
- Molecular Mechanics Softwares: GROMACS, AutoDock Vina
- Graphical Softwares: Molden, Xcrysden, GaussView, ChimeraUSCF, VMD
- Others Softwares: Linux, Shell Scripting, Fortran 90/95, Python
- Electrochemical conversion of tedious reactions (CRR, NRR, OER and HER)
- Li/Na- ion batteries
- Nano-catalysis
- Quantum transport in magnetic molecules
- Computational drug design
- Core Research Grant, Science and Engineering Research Board (SERB)-DST, (37.76 Lakhs).
- Best Poster Presentation Award in 8th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC8), IITB, Mumbai, India.
- CSIR-UGC National Eligibility Test, 2012
- GATE, 2012
- Indian Academy of Sciences, Bangalore, Summer Research Fellow, IIT Kanpur, 2011
Ph.D. Dissertation:
- “DFT Investigations of Stability and Catalytic Properties of Supported Aluminum Clusters”
International Journal Papers
- Gadgoli, U.B., Sunil Kumar, Y.C. and Kumar, D., 2023. An Insight into the Metabolism of 2, 5-Disubstituted Monotetrazole Bearing Bisphenol Structures: Emerging Bisphenol A Structural Congeners. Molecules, 28(3), p.1465.
- R, D, Kumar, D*., 2022. Design of Supported Catalysts for Nitrogen Reduction Reaction: A Continuous Challenge. Advanced Materials and Nano Systems: Theory and Experiment (part-1); Bentham Science Publishers; pp 66- 91.
- Gadgoli, U.B., Kumar, D., Pai, M.M., Pulya, S., Ghosh, B. and Kulkarni, O.P., 2022. Estrogenic Activity of Tetrazole Derivatives Bearing Bisphenol Structures: Computational Studies, Synthesis, and In Vitro Assessment. Journal of Chemical Information and Modeling, 62(4), pp.854-873.
- Kumar, D*., 2022. Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight. Journal of Molecular Modeling, 28(1), p.27.
- Zafari, M., Kumar, D., Umer, M. and Kim, K.S., 2020. Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts. Journal of Materials Chemistry A, 8(10), pp.5209-5216.
- Shaikh, S.R., Gawade, R.L., Kumar, D., Kotmale, A., Gonnade, R.G. and Stürzer, T., 2019. Crystal Engineering for Intramolecular π–π Stacking: Effect of Sequential Substitution of F on Molecular Geometry in Conformationally Flexible Sulfonamides. Crystal Growth & Design, 19(10), pp.5665-5678.
- Kumar, D., Govindaraja, T., Krishnamurty, S., Kaliaperumal, S. and Pal, S., 2018. Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study. Physical Chemistry Chemical Physics, 20(41), pp.26506-26512.
- Nagaraju, D., Gupta, S., Kumar, D., Jijil, C.P., Bhat, S.K., Jagadeesan, D. and Ogale, S., 2017. Room-Temperature Activation of CO2 by Dual Defect-Stabilized Nanoscale Hematite (Fe2− δO3–v): Concurrent Role of Fe and O Vacancies. ACS omega, 2(11), pp.8407-8413.
- Pisal, M.M., Annadate, R.A., Athalye, M.C., Kumar, D., Chavan, S.P., Sarkar, D. and Borate, H.B., 2017. Synthesis and cell imaging applications of fluorescent mono/di/tri-heterocyclyl-2, 6-dicyanoanilines. Bioorganic & Medicinal Chemistry Letters, 27(4), pp.979-988.
- Singh, S.K., Kumar, D., Dhavale, V.M., Pal, S. and Kurungot, S., 2016. Strategic Preparation of Efficient and Durable NiCo Alloy Supported N‐Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation. Advanced Materials Interfaces, 3(20), p.1600532.
- Kumar, D., Krishnamurty, S. and Pal, S., 2017. Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters. The Journal of Physical Chemistry C, 121(47), pp.26493-26498.
- Kumar, D., Pal, S. and Krishnamurty, S., 2016. N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support. Physical Chemistry Chemical Physics, 18(40), pp.27721-27727.
- Royal Society of Chemistry, Professional Memberships
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