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Dr. T J Dhilip Kumar

Dr. T J Dhilip Kumar
Associate Professor
Head of the Department
Office: Room 239A
Phone: 01881-
Email: dhilip@iitrpr.ac.in

Group webpage

Ph.D., Physical and Theoretical Chemistry, Indian Institute of Technology Madras, 2006

M.Sc., Chemistry, Indian Institute of Technology Madras, 2000

B.Sc., Chemistry, University of Madras, Chennai, Tamil Nadu, 1998


Dr. Dhilip Kumar obtained his Master and Doctoral degrees from Indian Institute of Technology Madras (IIT-M). After completing Ph.D. in 2006, he worked as a postdoctoral research fellow at the University of Nevada, Las Vegas in the field of fundamental studies on H2 storage materials and then, from 2008 to 2010 worked at the University of Michigan, Ann Arbor on the modeling of atmospheric nitrate reactions. His doctoral work was adjudged the best thesis in Physical Chemistry for the year 2006 by IIT Madras. He joined IIT Ropar as an Assistant Professor in the Department of Chemistry in 2010.

Professional Experience
  • 2015-present, Associate Professor, Department of Chemistry, Indian Institute of Technology Ropar
  • 2010-2015, Assistant Professor, Department of Chemistry, Indian Institute of Technology Ropar
  • 2008-2010, Postdoctoral Fellow, Department of Atmospheric, Oceanic and Space Sciences and Department of Chemistry, The University of Michigan, Ann Arbor, USA
  • 2006-2008, Postdoctoral Fellow, Department of Chemistry, University of Nevada, Las Vegas, USA

  • Ab initio electronic structure calculations
  • Study of chemical processes of interest in the earth’s atmosphere and astrochemistry 
  • Ultracold Collision
  • Fundamental studies on hydrogen storage and fuel cell materials for renewable energy
  • Computational studies of gas storage in porous materials

Group Members 

PhD Research Scholars

(1) Rohit Y. Sathe
(2) Sandeep Kumar
(3) Sanchit
(4) Neha Yadav

MSc Project Students
         (1) Chitralekha (2018-19)
         (2) Shriya Gumber (2018-19)

Former PhD Group Members 

         (1) Dr. Madhu Samolia 
(2) Dr. Rajwant Kaur

Former MSc Project Student

         (1) Apoorv Kushwaha (2017-18)

Sponsored Projects

(I) On-Going/Approved

(1)   Sponsor: VSSC-ISRO, Thiruvananthapuram
        Title: Chemical Kinetics of Molecular Collision Processes in Martian Atmosphere
        Duration: 2016-2019, PI

(2) Sponsor: SERB-DST, New Delhi
        Title: Quantum dynamics of energy transfer processes in atom-molecular ion interaction
        Duration: July 2015-June 2018, PI

(II) Completed

(1) Sponsor: CSIR, New Delhi
        Title: A first-principles study of metal grafted Calix[n]arenes as hydrogen storage material
        Duration: October 2014-September 2017, PI

(2) Sponsor: BRNS, BARC, Mumbai
        Title: Development of porous MOF for H_2 storage, Duration: 2013-2016, Co-PI

(3)    Sponsor: SERB-DST Fast Track, New Delhi, 
         Title: H2 storage and fuel cell materials for renewable energy: Fundamental study on metal hybrid nanostructures, 
         Duration: April 2011-March 2014, PI

(4)     Sponsor: Seed-Grant, IIT Ropar
         Title: Fuel Cell Materials for Renewable Energy: Theoretical Studies on Hybrid Nanomaterials
         Duration: October 2010-September 2013, PI

Recent Publications

1. S. Chhabra, A. Kushwaha and T. J. D. Kumar, Quantum dynamics study of rotational transitions of NCCN induced by He collision, J. Chem. Phys. In Press (2018)

2. S. Chhabra and T. J. D. Kumar,  Ab initio potential energy surfaces of C3 collision with proton and quantum dynamics of rotational transition, J. Phys. Chem A, 122, 5437-5444 (2018) DOI: 10.1021/acs.jpca.8b01588

3. N. Sharma, S. S. Dhankhar, S. Kumar, T. J. D. Kumar and C. M. Nagaraja, Rational design of a 3D Mn(II)‐Metal–Organic Framework based on a nonmetallated porphyrin linker for selective capture of CO2 and one‐pot synthesis of styrene carbonates (2018) Chem. Eur. J. In Press 
DOI: 10.1002/chem.201803842

4. P. Wadhwa, S. Kumar, T. J. D. Kumar, A. Shukla and R. Kumar, Effect of edge defects on band structure of zigzag graphene nanoribbons, J. Applied Phys. 123, 161416 (2018) https://doi.org/10.1063/1.5011310

5. S. Kumar, M. Samolia and T. J. D. Kumar, Hydrogen storage in Sc and Li decorated metal-inorganic framework, ACS Appl. Energy Mater., 1, 3, 1328-1336 (2018) DOI: 10.1021/acsaem.8b00034

6. R. Y. Sathe, S. Kumar and T. J. D. Kumar, First-principles study of hydrogen storage in metal functionalized [4,4]paracyclophane, Int. J. Hydrogen Energy, (2018) DOI: 10.1016/j.ijhydene.2018.01.159

7. R. Y. Sathe, and T. J. D. Kumar, Paracyclophane functionalized with Sc and Li for hydrogen storage, Chem. Phys. Lett. 692, 253-247, 2018

8. S. Kumar, R. Y. Sathe and T. J. D. Kumar, Hydrogen sorption efficiency of Titanium decorated calix[4]pyrroles, Phys. Chem. Chem. Phys., 19, 32566-32575 (2017) DOI: 10.1039/C7CP06781J 

9. S. S. Dhankhar, N. Sharma, S. Kumar, T. J. D. Kumar and C. M. Nagaraja, Rational design of a bifunctional, two-fold interpenetrated Zn(II)-metal–organic framework for selective adsorption of CO2 and efficient aqueous phase sensing of 2,4,6-trinitrophenol, Chem. Eur. J. 23, 16204–16212 (2017) DOI: 10.1002/chem.201786464

10. S. Kumar and T. J. D. Kumar, Electronic structure calculations of hydrogen storage in Lithium decorated metal-graphyne framework, ACS Appl. Mater. Interfaces, 9, 28659–28666 (2017) DOI: 10.1021/acsami.7b09893

11. S. Kumar and T. J. D. Kumar, Fundamental study of reversible hydrogen storage in Ti and Li functionalized Calix[4]arene, J. Phys. Chem. C, 121, 8703-8710 (2017)

12. Rajwant Kaur and T. J. D. Kumar, Ab initio potential energy surfaces of HCS^+: A study of the ground and the low-lying excited electronic states, Chem. Phys., 479, 36-41 (2016)

13. Rajwant Kaur and T. J. D. Kumar, Ultracold rotational deexcitation of CO (^1\Sigma^+) collision with proton, Chem. Phys. Lett., 660, 43-47 (2016)

14. Rajwant Kaur and T. J. D. Kumar, Rotational quenching of CS in ultracold ^3He collisions, Chem. Phys. Lett., 659, 304-309 (2016)

15. Rajwant Kaur and T. J. D. Kumar, Nonadiabatic couplings and charge transfer study in H + CS^+ collision using time-dependent quantum dynamics, Mol. Phys. 113, 3271-3281 (2015)

16. Deepika, T. J. D. Kumar, Alok Shukla, Rakesh Kumar, Edge configurational effect on band gaps in graphene nanoribbons, Phys. Rev. B 91, 115428 (2015)

17. M. Samolia and T. J. D. Kumar, A conceptual DFT study of the hydrogen trapping efficiency in metal functionalized BN system, RSC Adv. 4, 30758 - 30767 (2014)

18. M. Samolia and T. J. D. Kumar, Hydrogen sorption efficiency of Titanium functionalized Mg-BN-Framework, J. Phys. Chem. C 118, 10859-10866 (2014)

19. M. Samolia and T. J. D. Kumar, Fundamental studies of H_2 interaction with MAl_3 clusters [M = Li, Sc, Ti, Zr], J. Alloys Compd. 588, 144 (2014)

20. M. Samolia and T. J. D. Kumar, A first-principles study of hydrogen interaction and saturation on ScAl_3, J. Alloys Compd. 552, 457 (2013)

21. T. J. D. Kumar and S. Kumar, Low-energy rotational inelastic collisions of H^+ + CO system, J. Chem. Phys. 136, 044317 (2012)