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Dr. T J Dhilip Kumar

Dr. T J Dhilip Kumar
Associate Professor
& Head of the Department
Room 321, Chemistry Department,
SSB Block, IIT Ropar,
Rupnagar 140001 Punjab
Phone: 01881-242150
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
Biography

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
Research
  • 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) Sanchit
(2) Neha Yadav
(3) Ritika


MSc Project Students
 
         (1) Dinesh Patel (2019-20)
         (2) Kajal Madaan (2019-20)
         (3) Mohd Ussama (2019-20)


Post-Doctoral Fellow

         (1) Dr. Surinder Pal Kaur


Former PhD Group Members 

         (1) Dr. Madhu Samolia (BYU, US)
(2) Dr. Rajwant Kaur (DESY, Germany)
         (3) Dr. Sandeep Kumar
         (4) Dr. Rohit Y. Sathe

Former MSc Project Students

         (1) Apoorv Kushwaha (2017-18) (Rice University, US)
         (2) Chitralekha (2018-19)
         (3) Shriya Gumber (2018-19) (PhD, IIT Delhi, PMRF)

Sponsored Projects

(I) On-Going/Approved

(1)   Sponsor: VSSC-ISRO, Thiruvananthapuram
        Title: Chemical Kinetics of Molecular Collision Processes in Martian Atmosphere
        Duration: 2016-2020, PI


(II) Completed


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

(2) 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

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

(4)    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

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


Publications in IIT Ropar https://orcid.org/0000-0002-1208-4112


38. R. Y. Sathe and T. J. D. Kumar, Electronic Structure Calculations of Reversible Hydrogen Storage in Nanoporous Ti Cluster Frameworks, ACS Appl. Nano Mater., 6, 5575-5582 (2020) https://doi.org/10.1021/acsanm.0c00829

37. P. Wadhwa, T. J. D. Kumar, A. Shukla and R. Kumar, Signatures of non-trivial band topology in LaAs/LaBi heterostructure, J. Phys. Condens. Matter, 32, 395703 (2020) https://doi.org/10.1088/1361-648X/ab97e2

36. N. Yadav, B. Chakraborty and T. J. D. Kumar, First Principles Design and Investigation of Siligraphene as a Potential Anode Material for Na-Ion Battery, J. Phys. Chem. C 124, 11293–11300 (2020) https://doi.org/10.1021/acs.jpcc.0c00847

35. S. Chhabra and T. J. D. Kumar, Rotational De-excitations of C3H+ by Collision with He: New Ab Initio Potential Energy Surface and Scattering Calculations, MNRAS 494, 5675–5681 (2020) https://doi.org/10.1093/mnras/staa1086

34. S. Kumar and T. J. D. Kumar, Hydrogen Trapping Potential of Ca Decorated Metal-Graphyne Framework, Energy, 199, 117453 (2020) https://doi.org/10.1016/j.energy.2020.117453

33. R. Y. Sathe and T. J. D. Kumar, Reversible Hydrogen Adsorption in Li Functionalized [1,1]paracyclophane, Int. J. Hydrogen Energy, 45, 12940-12948 (2020)  https://doi.org/10.1016/j.ijhydene.2020.03.009

32. R. Y. Sathe, H. Bae, H. Lee and T. J. D. Kumar, Hydrogen Storage Capacity of Low-lying Isomer of C24 Functionalized with Ti, Int. J. Hydrogen Energy, 45, 9936-9945 (2020) https://doi.org/10.1016/j.ijhydene.2020.02.016

31. S. Chhabra, A. Kushwaha, Rajwant Kaur and T. J. D. Kumar, Ultracold Rotational Quenching of NCCN Scattering with 3He and 4He, Chem. Phys. Lett. 738, 136819 (2020) https://doi.org/10.1016/j.cplett.2019.136819

30. R. Y. Sathe, S. Kumar and T. J. D. Kumar, An ab initio study of reversible dihydrogen adsorption in metal decorated γ-graphyne, J. Appl. Phys. 126, 174301 (2019) http://doi.org/10.1063/1.5121790

29. S. Chhabra and T. J. D. Kumar, Quantum Scattering Calculations for Rotational Excitations of C3 by Hydrogen Atom: Potential Energy Surfaces and Rate Coefficients, J. Phys. Chem. A 123, 7296-7302 (2019) https://doi.org/10.1021/acs.jpca.9b05675

28. S. Kumar, S. P. Kaur and T. J. D. Kumar, Hydrogen trapping efficiency of Li decorated metal-carbyne framework: A First Principles Study, J. Phys. Chem. C 123, 15046-15052 (2019) https://doi.org/10.1021/acs.jpcc.9b03007

27. S. Kumar and T. J. D. Kumar, Ab initio study of hydrogen storage in lithium grafted metalgraphyne framework, J. Indian Chem. Soc. 96, 793-800 (2019) Special Issue on “Theoretical and Computational Chemistry”

26. S. Kumar, R. Y. Sathe and T. J. D. Kumar, Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage material, Int. J. Hydrogen Energy, 44, 12724-12732 (2019) https://doi.org/10.1016/j.ijhydene.2019.01.169

25. R. Y. Sathe, S. Kumar and T. J. D. Kumar, BN-analogue of [2,2]paracyclophane functionalized with Sc and Ti for hydrogen storage, Int. J. Hydrogen Energy, 44, 6663-6673 (2019) https://doi.org/10.1016/j.ijhydene.2019.01.098

24. S. Kumar, R. Y. Sathe and T. J. D. Kumar, First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene, Int. J. Hydrogen Energy, 44, 4889-4896 (2019) https://doi.org/10.1016/j.ijhydene.2018.12.188

23. B. Ugale, S. Kumar, T. J. D. Kumar and C. M. Nagaraja, Environment-friendly, cocatalyst free chemical fixation of CO2 at mild conditions using dual-walled nitrogen-rich 3D porous metal-organic frameworks (MOFs), Inorg. Chem. 58, 3925-3936 (2019) 

22. S. Chhabra, A. Kushwaha and T. J. D. Kumar, Quantum dynamics study of rotational transitions of NCCN induced by He collision, J. Chem. Phys. 149, 174312 (2018); https://doi.org/10.1063/1.5058126

21. 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

20. 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 non-metallated porphyrin linker for selective capture of CO2 and one‐pot synthesis of styrene carbonates, Chem. Eur. J. 24, 16662–16669 (2018) DOI: 10.1002/chem.201803842 20181666

19. 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

18. 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

17. 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, 43, 5680-5689 (2018) DOI: 10.1016/j.ijhydene.2018.01.159

16. R. Y. Sathe, and T. J. D. Kumar, Paracyclophane functionalized with Sc and Li for hydrogen storage, Chem. Phys. Lett. 692, 253-257, 2018 https://doi.org/10.1016/j.cplett.2017.12.027

15. 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 

14. 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

13. 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

12. 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)

11. 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)

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

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

8. 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)

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

6. 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)

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

4. 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)

3. 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)

2. R. Kore, T. J. D. Kumar and R. Srivastava, Hydration of alkynes using Bronsted acidic ionic liquids in the absence of Nobel metal catalyst/H2SO4, J. Mol. Cat A, 360, 61-70 (2012).

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