Dr Deepak Kumar

Dr. Deepak Kumar

Assistant Professor

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 (Honours) 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 catalysis. He has contributed to publications in peer reviewed journals and presentations at national and international conferences.


  • Ph.D. in Computational Chemistry

    CSIR-National Chemical Laboratory, Pune

  • M.Sc. in Physical Chemistry

    Kirori Mal College, University of Delhi, Delhi

  • B.Sc. (H) in Chemistry

    Kirori Mal College, University of Delhi, Delhi


Total No. Of Experience : 12.85 years 

Assistant Professor — Chemistry, Faculty of Mathematical and Physical Sciences, M.S. Ramaiah University of Applied Sciences, Bangalore (24−01−2020 to Till date)

Postdoctoral Research Associate — Chemistry, Ulsan National Institute of Science and Technology(UNIST), South Korea (16−10−18 to 09−11−19)

Institute Postdoctoral Fellow — Chemistry, Indian Institute of Technology (IITB), Mumbai (23−03−18 to 06−10−18)

Research Interest: Electrochemical conversion of tedious reactions (CRR, NRR, OER and HER), Li/Na- ion batteries, Nanocatalysis, Quantum transport in magnetic molecules.

Research Expertise: VASP, Quantum Espresso, Gaussian 09, Shell scripting, FORTRAN, Python.


  • Electrochemical conversion of tedious reactions (CRR, NRR, OER and HER)
  • Li/Na- ion batteries
  • Nanocatalysis
  • Quantum transport in magnetic molecules
  • VASP
  • Quantum Espresso
  • Gaussian 09
  • Shell scripting
  • Python

Ph.D. Dissertation:

  1. DFT Investigations of Stability and Catalytic Properties of Supported Aluminum Clusters”

International Journal Papers

  1. M Zafari, D. Kumar, M Umer, Kwang S Kim, Machine learning-based high throughput screening for nitrogen fixation on boron-doped single atom catalysts. J. Mater. Chem. A, 8, 5209 – 5216 (2020).
  2. Samir R Shaikh, Rupesh L Gawade, D. Kumar, Amol Kotmale, Rajesh G Gonnade, Tobias Stürzer, Crystal Engineering for Intramolecular π – π Stacking: Effect of Sequential Substitution of F on Molecular Geometry in Conformationally Flexible Sulfonamides, Cryst. Growth Des, 19, 10, 5665 – 5678 (2019).
  3. D.Kumar , G. Thillai, S.Krishnamurty, K.Selvaraj, S.Pal, Dissociative Chemisorption of Hydrogen Molecule on Defective Graphene Supported Aluminium Clusters: A Computational Study, Phys. Chem. Chem. Phys, 20, 26506 – 26512 (2018)
  4. D. Nagaraju, S. Gupta, D.Kumar, CP. Jijil, SK. Bhat, D. Jagadeesan, S. Ogale, 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), 8407 – 8413 (2017).
  5. M.M Pisal, R.A Annadate, M.C Athalye, D.Kumar, S.P Chavan, D.Sarkar, H.B Borate, Synthesis and cell imaging applications of fluorescent mono/di/tri-heterocyclyl‑2,6- dicyanoanilines,15;27(4):979 – 988 (2017).
  6. S.K Singh, D.Kumar, V.M Dhavale, S.Pal, SK. Kurungot, Strategic Preparation of Efficient and Durable NiCo Alloy Supported N‑Doped Porous Graphene as an Oxygen Evolution Electrocatalyst: A Theoretical and Experimental Investigation, Adv. Mater. Interfaces, 3: 1600532. doi: 10.1002/admi.201600532.
  7. D.Kumar, S.Krishnamurty, S.Pal, Dissociative Adsorption of Molecular Hydrogen on BN-Doped Graphene Supported Aluminium Clusters, J.Phys.Chem. C, 121 (47), 26493- 26498 (2017).
  8. D.Kumar, S.Pal, S.krishnamurty, N2 activation on Al metal clusters: catalyzing role of BN-doped graphene support, phys.chem.chem.phys, 18, 27721 – 27727 (2016).

  1. Best Poster Presentation Award in 8th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC8), IITB, Mumbai, India.
  2. National Eligibility Test, CSIR-UGC, 2012.
  3. GATE, 2012
  4. Summer fellowship from Indian Academy of Sciences, Bangalore, 2011

  • Royal Society of Chemistry

    Professional Memberships