Dr. T J Dhilip Kumar
Room No. 321 (Office) 01881-232065
Associate Professor
410 Quantum Dynamics Lab, Department of Chemistry
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 hydrogen 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. From December 2015 he is working as an Assocaite Professor. From 2015-18, Dr. Dhilip served as Associate Dean (PG) first and then as Associate Dean (Research). During 2018-21, he was the Head the Department.
- 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
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
Publications in IIT Ropar (https://orcid.org/0000-0002-1208-4112)
48. Ritika, S. Chhabra, and T. J. D. Kumar, Electronic structure calculations and quantum dynamics of rotational deexcitation of CNNC by He, Phys. Chem. Chem. Phys. 24, 2785-2793 (2022) https://doi.org/10.1039/D1CP04273D
47. A. Bhargava, T. J. D. Kumar and S. Kumar, Quantum Dynamics of Rotational Transitions in CN (X ^2Σ^+) by H^+ Collisions, Front. Chem., 10, 790416 (2021) https://doi.org/10.3389/fchem.2021.790416 (Dedicated to Professor Saurav Pal)
46. N. Yadav and T. J. D. Kumar, Ab initio characterization of N doped T-graphene and its application as anode material for Na ion rechargeable batteries, Sustainable Energy & Fuels, 2021, In press DOI: 10.1039/D1SE00657F
45. S. P. Kaur, T. Hussain and T. J. D. Kumar, Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases, J. Appl. Phys. 130 (2021) In press, doi:10.1063/5.0054319
44. N. Yadav, B. Chakraborty and T. J. D. Kumar, First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries, Phys. Chem. Chem. Phys., 23, 11755-11763 (2021), https://doi.org/10.1039/D1CP01538A
43. R. Y. Sathe, M. Ussama, H. Bae, H. Lee and T. J. D. Kumar, Density functional theory study of Li-functionalized nanoporous R-Graphyne-Metal-Organic frameworks for reversible hydrogen storage, ACS Appl. Nano Mater. 4, 4, 3949 (2021). https://doi.org/10.1021/acsanm.1c00325
42. S. P. Kaur and T. J. D. Kumar, Tuning structure, electronic, and catalytic properties of non-metal atom doped Janus transition metal dichalcogenides for hydrogen evolution, Appl. Surf. Science, 552, 149146 (2021). https://doi.org/10.1016/j.apsusc.2021
41. A. Kushwaha, S. Chhabra and T. J. D. Kumar, Interaction of cyanogen (NCCN) with proton: A new ab initio potential energy surface, Chem. Phys. Lett. 761, 138013 (2020). https://doi.org/10.1016/j.cplett.2020.138013
40. 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,(2020) https://doi.org/10.1021/acsanm.0c00829
39. N. Sharma, A. K. Dey, R. Y. Sathe, A. Kumar V. Krishnan, T. J. D. Kumar and C. M. Nagaraja, Highly efficient visible-light-driven reduction of Cr(VI) from water by porphyrin-based metal–organic frameworks: effect of band gap engineering on the photocatalytic activity, Cat. Sci. Technol. 10, 7724 (2020). https://doi.org/10.1039/D0CY00969E
38. A. K. Kar, S. P. Kaur, T. J. D. Kumar and R. Srivastava, Efficient hydrogenolysis of aryl ethers over Ce-MOF supported Pd NPs under mild conditions: mechanistic insight using density functional theoretical calculations, Cat. Sci. Technol. 10, 6892 (2020) https://doi.org/10.1039/D0CY01279C
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) https://doi.org/10.1021/acs.inorgchem.8b03612
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)
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
Former MSc Project Students
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