Publications & S/W Development

[92] P. Beniwal, P. Gautam, N. Duhan and T. J. Dhilip Kumar, Reversible Hydrogen Storage in Superalkali NLi4 Decorated Biphenylene Monolayer: Insight from First-Principle Study, ACS Appl. Energy Mater. (2024) In press https://doi.org/10.1021/acsaem.4c00066

[91] N. Duhan and T. J. Dhilip Kumar, Lithium-Grafted Si-doped gamma-Graphyne as Reversible Hydrogen Storage Host Material, Phys. Chem. Chem. Phys., 26, 11131-11140 (2024) https://doi.org/10.1039/D3CP05294J

[90] P. Chahal, A. Kushwaha and T. J. Dhilip Kumar,Quantum rotational dynamics of C4 by H2 at low temperatures employing machine learning augmented potential energy surface, Phys. Chem. Chem. Phys. 26, 7482-7491 (2024)  http://doi.org/10.1039/d3cp05424a

[89] P. Beniwal, B. Chakraborty and T. J. Dhilip Kumar, Zirconium decorated 2D holey graphyne for high capacity hydrogen storage: Insights from first principles simulations, Int. J. Hydrogen Energy, 53, 29-39 (2024) https://doi.org/10.1016/j.ijhydene.2023.12.021

[88] Ritika and T. J. Dhilip Kumar, NCCP Collisions with para-H2: Accurate Potential Energy Surface and Quantum Dynamics at Interstellar Temperatures, MNRAS, 527, 9826-9832 (2024) https://doi.org/10.1093/mnras/stad3840

[87] N. Duhan and T. J. Dhilip Kumar, Ab initio study of Li-shrouded Si-doped gamma-Graphyne nanosheet as propitious anode in Li-ion batteries, Appl. Surf. Science, 642, 158553 (2024) https://doi.org/10.1016/j.apsusc.2023.158553

[86] Ritika and T. J. Dhilip Kumar, Rotational Transitions of COH+ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross-sections, Chem. Phys. Chem. 25, e202300607 (2024) https://doi.org/10.1002/cphc.202300607

[85] G. Singh, N. Duhan, T. J. Dhilip Kumar and C. M. Nagaraja, Pyrene-Based Nanoporous Covalent Organic Framework for Carboxylation of C–H Bonds with CO2 and Value-Added 2-Oxazolidinones Synthesis under Ambient Conditions,  ACS Appl. Mater. Interfaces 16, 5857–5868 (2024) https://doi.org/10.1021/acsami.3c16690

[84] Ritika and T. J. Dhilip Kumar, New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H2 (jp = 0), Phys. Chem. Chem. Phys. 25, 24904-24911 (2023) https://doi.org/10.1039/d3cp03354f

[83] A. Kushwaha and T. J. Dhilip Kumar, 4D potential energy surface of NCCN-H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperatures, J. Chem. Phys. 159, 074304 (2023) https://doi.org/10.1063/5.0161335

[82] P. Chahal and T. J. Dhilip Kumar, PO+ – He Collision: Ab initio Potential Energy Surface and Inelastic Rotational Rate Coefficients, MNRAS, 523, 5869–5875 (2023) https://doi.org/10.1093/mnras/stad1735

[81] P. Beniwal and T. J. Dhilip Kumar, Hydrogen Storage in a Ti-functionalized metal carbyne framework: Insights from a first-principles study, ACS Appl. Energy Mater. 6, 6251–6261 (2023)  https://doi.org/10.1021/acsaem.3c00773

[80] A. Hazra, R. Dey, A. Kushwaha, T. J. Dhilip Kumar, and P. Banerjee, Organocatalytic activation of donor–acceptor cyclopropanes: A tandem (3 + 3)-cycloaddition/aryl migration toward the synthesis of enantioenriched tetrahydropyridazines, Org. Lett. 25, 5470–5475 (2023) https://doi.org/10.1021/acs.orglett.3c01804

[79] A. Chowdhury, S. Chatterjee, A. Kushwaha, S. Nanda, T. J. Dhilip Kumar and A. Bandyopadhyay, Sulfonyl diazaborine ‘Click’ chemistry enables rapid and efficient bioorthogonal labeling, Chem. Eur. J., e202300393 (2023) https://doi.org/10.1002/chem.202300393

[78] N.V.R. Nulakani and T. J. Dhilip Kumar, Boron-Pnictogen monolayers with negative Poisson’s ratio and excellent band edge positions for photocatalytic water splitting, Phys. Chem. Chem. Phys., 25, 12934-12942 (2023)  https://doi.org/10.1039/D3CP00413A

[77] P. Chahal and T. J. Dhilip Kumar, Non-adiabatic interactions in H+ + C3 system: An ab initio study, Chem. Phys. 571, 111941 (2023) https://doi.org/10.1016/j.chemphys.2023.111941

[76] N. Duhan, B. Chakraborty and T. J. Dhilip Kumar, 2-Dimensional biphenylene monolayer as anode in Li ion secondary battery with high storage capacity: Acumen from Density Functional Theory, Appl. Surf. Science, 629, 157171 (2023) https://doi.org/10.1016/j.apsusc.2023.157171

[75] S. P. Kaur, T. Hussain, T. Kaewmaraya and T. J. Dhilip Kumar, Reversible hydrogen storage tendency of light-metal (Li/Na/K) decorated carbon nitride (C9N4) monolayer, Int. J. Hydrogen Energy, 48, 26301-26313 (2023) https://doi.org/10.1016/j.ijhydene.2023.03.141

[74] A. K. Kar, S. P. Kaur, T. J. Dhilip Kumar and R. Srivastava, Improving the hydrodeoxygenation activity of vanillin and its homologous compounds by employing MoO3-incorporated Co-BTC MOF-derived MoCoOx@C, Dalton Trans.,  52, 3111-3126 (2023) https://doi.org/10.1039/D2DT03744K

[73] A. Kushwaha, Ritika, P. Chahal and T. J. Dhilip Kumar, Rotational excitation of NCCN by p-H2 (jc = 0) at low temperatures, ACS Earth Space Chem. 7, 515-522 (2023) https://doi.org/10.1021/acsearthspacechem.2c00355

[72] N.V.R. Nulakani and T. J. Dhilip Kumar, Electronic level modelling of graphene-borophene lateral heterostructures as anodes in Li-ion batteries, Appl. Surf. Science, 614, 156227 (2023) https://doi.org/10.1016/j.apsusc.2022.156227

[71] R. Y. Sathe, T. J. Dhilip Kumar, and R. Ahuja, Furtherance of the material-based hydrogen storage based on theory and experiments, Int. J. Hydrogen Energy, 48, 12767-12795 (2023) https://doi.org/10.1016/j.ijhydene.2022.11.306

[70] A. Kushwaha and T. J. Dhilip Kumar, Benchmarking PES-Learn’s machine learning models predicting accurate potential energy surface for quantum scattering, Int. J. Quantum Chem. 123, e27007 (2023) https://doi.org/10.1002/qua.27007

[69] P. Wadhwa, T. J. Dhilip Kumar, A. Shukla, and R. Kumar, Non-trivial band topology in Bi doped Lanthanum monopnictides (LaX; X = As and Sb), Solid State Commun. 114976 (2022) https://doi.org/10.1016/j.ssc.2022.114976

[68] S. Choudhary, N. Duhan and T. J. Dhilip Kumar, Hydrogen passivated beta12-borophene nanoribbon: A propitious one-dimensional metallic anode for sodium-ion rechargeable batteries, Appl. Surf. Science, 606, 154825 (2022) https://doi.org/10.1016/j.apsusc.2022.154825

[67] Ritika and T. J. Dhilip Kumar, New ab initio calculations and collisional properties of closed-shell NCCP (1Sigma+) by collisions with He (1S), MNRAS 515, 5145-5150 (2022) https://doi.org/10.1093/mnras/stac2063

[66] N. Duhan and T. J. Dhilip Kumar, First-principles study of two-dimensional C-silicyne nanosheet as a promising anode material for rechargeable Li-ion batteries, Phys. Chem. Chem. Phys. 24 20274 (2022) https://doi.org/10.1039/D2CP02560D

[65] N. Yadav and T. J. Dhilip Kumar, Si doped T-graphene: a 2D lattice as an anode electrode in Na ion secondary batteries, New J. Chem., 46, 9718 – 9726 (2022) http://doi.org/10.1039/d2nj01009g

[64] G. S. More, A. Shivhare, S. P. Kaur, T. J. Dhilip Kumar and  R. Srivastava, Catalytic interplay of metal ions (Cu2+, Ni2+, and Fe2+) in MFe2O4 inverse spinel catalysts for enhancing the activity and selectivity during selective transfer hydrogenation of furfural into 2-methylfuran, Cat. Sci. Technol. 12, 4857-4870 (2022) https://doi.org/10.1039/D2CY00970F

[63] Ritika, S. Chhabra, and T. J. Dhilip 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 (2022 PCCP HOT Article)

[62] Ritika, and T. J. Dhilip Kumar, Rotational quenching of C2 with 3He and 4He collisions at ultracold temperatures, Chem. Phys. Lett., 798, 139623 (2022) https://doi.org/10.1016/j.cplett.2022.139623

[61] N. Yadav and T. J. Dhilip Kumar, Ab initio characterization of N doped T-graphene and its application as anode material for Na ion rechargeable batteries, Sustainable Energy Fuels, 5, 4060-4068 (2021) https://doi.org/10.1039/D1SE00657F

[60] A. Bhargava, T. J. Dhilip Kumar and S. Kumar, Quantum Dynamics of Rotational Transitions in CN (X2?+) by H+ Collisions, Front. Chem., 10, 790416 (2021) https://doi.org/10.3389/fchem.2021.790416

[59] S. P. Kaur, T. Hussain and T. J. Dhilip Kumar, Substituted 2D Janus WSSe monolayers as e cient nanosensor toward toxic gases, J. Appl. Phys. 130, 014501 (2021) https://doi.org/10.1063/5.0054319

[58] N. Yadav, B. Chakraborty and T. J. Dhilip 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

[57] R. Y. Sathe, M. Ussama, H. Bae, H. Lee and T. J. Dhilip Kumar, Density functional theory study of Li-functionalized nanoporous R-Graphyne–Metal–Organic frameworks for reversible hydrogen storage, ACS Appl. Nano Mater., 4, 3949-3957 (2021) https://doi.org/10.1021/acsanm.1c00325

[56] S. P. Kaur and T. J. Dhilip 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.2021.149146

[55] Kushwaha, S. Chhabra and T. J. Dhilip 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

[54]R. Y. Sathe and T. J. Dhilip 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                                                                                                                                           
[53] P. Wadhwa, T. J. Dhilip 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

[52] N. Yadav, B. Chakraborty and T. J. Dhilip 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

[51] S. Chhabra and T. J. Dhilip 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

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

[49] R. Y. Sathe and T. J. Dhilip 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

[48] R. Y. Sathe, H. Bae, H. Lee and T. J. Dhilip 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

[47] A. K. Kar, S. P. Kaur, T. J. Dhilip 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

[46] N. Sharma, A. K. Dey, R. Y. Sathe, A. Kumar V. Krishnan, T. J. Dhilip 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

[45] 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
[44] R. Y. Sathe, S. Kumar and T. J. D. Kumar, An ab initio study of reversible dihydrogen adsorption in metal decorated ?-graphyne, J. Appl. Phys. 126, 174301 (2019) http://doi.org/10.1063/1.5121790 
[43] 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
[42] 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
[41] 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”
[40] 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
[39] S. Kumar, R. Y. Sathe and T. J. Dhilip Kumar, Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage material, Int. J. Hydrogen Energy, 44, 12724-12732 (2019)@
[38] R. Y. Sathe, S. Kumar and T. J. Dhilip Kumar, BN-analogue of [2,2]paracyclophane functionalized with Sc and Ti for hydrogen storage, Int. J. Hydrogen Energy, 44, 6663-6673 (2019)@
[37] S. Kumar, R. Y. Sathe and T. J. Dhilip 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)@
[36] S. Chhabra, A. Kushwaha and T. J. Dhilip Kumar, Quantum dynamics study of rotational transitions of NCCN induced by He collision, J. Chem. Phys. 149, 174312 (2018)@
[35] S. Chhabra and T. J. Dhilip 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)@

[34] N. Sharma, S. S. Dhankhar, S. Kumar, T. J. Dhilip 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. 24, 16662–16669 (2018)@

[33] P. Wadhwa, S. Kumar, T. J. Dhilip Kumar, A. Shukla and R. Kumar, Effect of edge defects on band structure of zigzag graphene nanoribbons, J. Applied Phys. 123, 161416 (2018)@

[32] S. Kumar, M. Samolia and T. J. Dhilip Kumar, Hydrogen storage in Sc and Li decorated metal-inorganic framework, ACS Appl. Energy Mater., 1, 3, 1328-1336 (2018)@
[31] R. Y. Sathe, S. Kumar and T. J. Dhilip Kumar, First-principles study of hydrogen storage in metal functionalized [4,4]paracyclophane, Int. J. Hydrogen Energy, 43, 5680-5689 (2018)@
[30] R. Y. Sathe and T. J. Dhilip Kumar, Paracyclophane functionalized with Sc and Li for hydrogen storage, Chem. Phys. Lett. 692, 253-247, 2018@

[29] S. Kumar, R. Y. Sathe and T. J. Dhilip Kumar, Hydrogen sorption efficiency of Titanium decorated calix[4]pyrroles, Phys. Chem. Chem. Phys., 19, 32566-32575 (2017) @

[28] S. S. Dhankhar, N. Sharma, S. Kumar, T. J. Dhilip 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)@

[27] S. Kumar and T. J. Dhilip Kumar, Electronic structure calculations of hydrogen storage in Lithium decorated metal-graphyne framework, ACS Appl. Mater. Interfaces, 9, 28659–28666 (2017)@

[26] S. Kumar and T. J. Dhilip Kumar, Fundamental study of reversible hydrogen storage in Titanium- and Lithium- functionalized Calix[4]arene, J. Phys. Chem. C, 121, 8703-8710 (2017) @

[25] Rajwant Kaur and T. J. Dhilip 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) @

[24] Rajwant Kaur and T. J. Dhilip Kumar, Ultracold rotational deexcitation of CO (1?+) collision with proton, Chem. Phys. Lett., 660, 43-47 (2016) @

[23] Rajwant Kaur and T. J. Dhilip Kumar, Rotational quenching of CS in ultracold 3He collisions, Chem. Phys. Lett., 659, 304-309 (2016) @

[22] Deepika, T. J. Dhilip Kumar, N. K. Goel and R. Kumar, “Controlled Smooth Edge Formation of Graphene Nanoribbons” Quantum Matter, 5, 345-347 (2016)@

[21] Rajwant Kaur and T. J. Dhilip Kumar, “Nonadiabatic couplings and charge transfer study in H + CS^+ collision using time-dependent quantum dynamics,”  Mol. Phys. 113, 3271-3281 (2015) @

[20] Deepika, T. J. Dhilip Kumar, Alok Shukla, Rakesh Kumar, “Edge Configurational Effect on Band Gaps in Graphene Nanoribbons,” Phys. Rev. B,  91, 115428 (2015) @

[19] M. Samolia and T. J. Dhilip 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. Dhilip Kumar, Hydrogen sorption efficiency of Titanium functionalized Mg-BN- Framework, J. Phys. Chem. C 118, 10859-10866 (2014) @

[17] M. Samolia and T. J. Dhilip Kumar, Fundamental studies of H2 interaction with MAl3 clusters [M = Li, Sc, Ti, Zr], J. Alloys Compd. 588, 144 (2014) @

[16] M. Samolia and T. J. Dhilip Kumar, “A first-principles study of hydrogen interaction and saturation on ScAl3” J. Alloys Compd. 552, 457-462 (2013) @

[15] T. J. Dhilip Kumar and S. Kumar, “Low-energy rotational inelastic collisions of H+ + CO system”  J. Chem. Phys. 136, 044317 (2012). @

[14] R. Kore, T. J. Dhilip 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). @

[13] T. J. Dhilip Kumar, P. Tarakeshwar and N. Balakrishnan, “Geometric and electronic structures of hydrogenated transition metal (Sc, Ti, Zr) clusters” Phys. Rev. B, 79, 205415 (2009). @

[12] P. Tarakeshwar, T. J. Dhilip Kumar and N. Balakrishnan, “Hydrogen multicenter bonds and reversible hydrogen storage” J. Chem. Phys. 130, 114301 (2009). @

[11] P. Tarakeshwar, T. J. Dhilip Kumar and N. Balakrishnan, “Nature of hydrogen interaction and saturation on small titanium clusters” J. Phys. Chem. A, 112, 2846-2854 (2008). @

[10] T. J. Dhilip Kumar, P. Tarakeshwar and N. Balakrishnan, “Structural, energetic, and electronic properties of hydrogenated titanium clusters” J. Chem. Phys. 128, 194714, (2008). @

[9]  T. J. Dhilip Kumar, C. Zhou, H. Cheng, R. C. Forrey and N. Balakrishnan,”Effect of Co doping on catalytic activity of small Pt clusters” J. Chem. Phys. 128, 124704 (2008). @

[8] T. J. Dhilip Kumar, P. F. Weck and N. Balakrishnan, “Evolution of small Ti clusters and the dissociative chemisorption of H2 on Ti” J. Phys Chem. C 111, 7494-7500 (2007). @

[7] P. F. Weck, T. J. Dhilip Kumar, E. Kim and N. Balakrishnan, “Computational study of hydrogen storage in organometallic compounds” J. Chem. Phys. 126, 094703 (2007). @

[6] C. Zhou, J. Wu, T. J. Dhilip Kumar, N. Balakrishnan, R. C. Forrey, and H. Cheng, “Growth pathway of Pt clusters on ?-Al2O3(0001) surface” J. Phys. Chem. C 111, 13786-13793 (2007). @

[5] C. Luo, C. G. Zhou, J. P. Wu, T. J. Dhilip Kumar, N. Balakrishnan, R. C. Forrey and H. Cheng, “First-principles study of small Palladium cluster growth and isomerization” Int. J. Quantum Chem. 107, 1632-1641 (2007). @

[4] B. C. Shepler, B. H. Yang, T. J. Dhilip Kumar, P. C. Stancil, J. M. Bowman, N. Balakrishnan, P. Zhang, E. Bodo and A. Dalgarno, “Low energy H + CO scattering revisited CO rotational excitation with new potential surfaces” Astronomy and Astrophysics, L15-L18, 475 (2007). @

[3] F. George, T. J. Dhilip Kumar and Sanjay Kumar, “Scattering resonances in low-energy H+ + CO collisions” Indian J. Physics, 81, 889 (2007). @

[2] T. J. Dhilip Kumar, A. Saieswari and Sanjay Kumar, “Elastic and charge transfer processes in H+ + CO collisions” J. Chem. Phys. 124, 034314 (2006). @

[1] T. J. Dhilip Kumar and Sanjay Kumar, “Vibrationally inelastic collisions in H+ + CO system: Comparing quantum calculations with experiments” J. Chem. Phys. 121, 191 (2004). @

Software Development:

  1. PES2MP Program to calculate multipole expansion coefficients from PES data. Link
  2. Contributed to the development of MultiWell Program Suite to compute reaction rate. Link