All Stories

  1. Development of a triazole-linked bis-organosilane compound as dual-function agent: Sensing of Al3+ ion in aqueous environments and inhibition of HIV-1 protease

    Article • Journal of Molecular Structure, January 2025, Elsevier

    Professor Dhilip Kumar T J

  2. Quantum rotational dynamics of linear C5 at low interstellar temperatures for H2 collision

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Professor Dhilip Kumar T J

  3. Nucleophilic Ring Opening of Donor–Acceptor Cyclopropanes through Umpolung Reactivity of Organochlorophosphines: Phosphine Oxide-Functionalized Boron-Pendanted Compounds

    Article • Organic Letters, September 2024, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  4. Inelastic scattering of PO+ by H2 at interstellar temperatures

    Article • Monthly Notices of the Royal Astronomical Society, September 2024, Oxford University Press (OUP)

    Professor Dhilip Kumar T J

  5. Rotational dynamics of CNCN by p-H2 and o-H2 collision at interstellar temperatures

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    Professor Dhilip Kumar T J

  6. Properties of 2D Semiconducting Materials

    Article • July 2024, Taylor & Francis

    Professor Dhilip Kumar T J

  7. N-doped biphenylene monolayer as high-performance 2D electrode material for Li-ion batteries

    Article • Journal of Energy Storage, July 2024, Elsevier

    Professor Dhilip Kumar T J

  8. Reversible Hydrogen Storage in a Superalkali NLi4-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

    Article • ACS Applied Energy Materials, March 2024, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  9. Pyrene-Based Nanoporous Covalent Organic Framework for Carboxylation of C–H Bonds with CO2 and Value-Added 2-Oxazolidinones Synthesis under Ambient Conditions

    Article • ACS Applied Materials & Interfaces, January 2024, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  10. Ab initio study of Li-shrouded Si-doped γ-Graphyne nanosheet as propitious anode in Li-ion batteries

    Article • Applied Surface Science, January 2024, Elsevier

    Professor Dhilip Kumar T J

  11. Zirconium decorated 2D holey graphyne for high capacity hydrogen storage: Insights from first principles simulations

    Article • International Journal of Hydrogen Energy, January 2024, Elsevier

    Professor Dhilip Kumar T J

  12. Lithium-grafted Si-doped γ-graphyne as a reversible hydrogen storage host material

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  13. Quantum rotational dynamics of l-C4(3Σ−g) by H2 at low temperatures employing a machine learning augmented potential energy surface

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  14. NCCP collisions with para-H2: Accurate potential energy surface and quantum dynamics at interstellar temperatures

    Article • Monthly Notices of the Royal Astronomical Society, December 2023, Oxford University Press (OUP)

    Professor Dhilip Kumar T J

  15. Rotational Transitions of COH+ and He: New Interaction Potential, Bound States, Scattering and Pressure Broadening Cross‐sections**

    Article • ChemPhysChem, November 2023, Wiley

    Professor Dhilip Kumar T J

  16. 4D potential energy surface of NCCN–H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperatures

    Article • The Journal of Chemical Physics, August 2023, American Institute of Physics

    Professor Dhilip Kumar T J

  17. 2-dimensional biphenylene monolayer as anode in Li ion secondary battery with high storage capacity: Acumen from density functional theory

    Article • Applied Surface Science, August 2023, Elsevier

    Professor Dhilip Kumar T J

  18. Reversible hydrogen storage tendency of light-metal (Li/Na/K) decorated carbon nitride (C9N4) monolayer

    Article • International Journal of Hydrogen Energy, August 2023, Elsevier

    Professor Dhilip Kumar T J

  19. Organocatalytic Activation of Donor–Acceptor Cyclopropanes: A Tandem (3 + 3)-Cycloaddition/Aryl Migration toward the Synthesis of Enantioenriched Tetrahydropyridazines

    Article • Organic Letters, July 2023, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  20. Non-adiabatic interactions in H+ + C

    Article • Chemical Physics, July 2023, Elsevier

    Professor Dhilip Kumar T J

  21. PO+−He collision: ab initio potential energy surface and inelastic rotational rate coefficients

    Article • Monthly Notices of the Royal Astronomical Society, June 2023, Oxford University Press (OUP)

    Professor Dhilip Kumar T J

  22. Hydrogen Storage in a Ti-Functionalized Metal Carbyne Framework: Insights from a First-Principles Study

    Article • ACS Applied Energy Materials, May 2023, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  23. Furtherance of the material-based hydrogen storage based on theory and experiments

    Article • International Journal of Hydrogen Energy, April 2023, Elsevier

    Professor Dhilip Kumar T J

  24. Electronic level modelling of graphene-borophene lateral heterostructures as anodes in Li-ion batteries

    Article • Applied Surface Science, March 2023, Elsevier

    Professor Dhilip Kumar T J

  25. Rotational Excitation of NCCN by p-H2(jc = 0) at Low Temperatures

    Article • ACS Earth and Space Chemistry, January 2023, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  26. Boron–pnictogen monolayers with a negative Poisson's ratio and excellent band edge positions for photocatalytic water splitting

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  27. Improving the hydrodeoxygenation activity of vanillin and its homologous compounds by employing MoO3-incorporated Co-BTC MOF-derived MoCoOx@C

    Article • Dalton Transactions, January 2023, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  28. New potential energy surface and rotational deexcitation cross-sections of CNNC by para-H2 (jp = 0)

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  29. Hydrogen passivated β12-borophene nanori...

    Article • Applied Surface Science, December 2022, Elsevier

    Professor Dhilip Kumar T J

  30. Non-trivial band topology in Bi doped Lanthanum monopnictides (LaX; X = As and Sb)

    Article • Solid State Communications, December 2022, Elsevier

    Professor Dhilip Kumar T J

  31. Benchmarking PES‐Learn's machine learning models predicting accurate potential energy surface for quantum scattering

    Article • International Journal of Quantum Chemistry, September 2022, Wiley

    Professor Dhilip Kumar T J

  32. Rotational quenching of C2 with 3He and 4He collisions at ultracold temperatures

    Article • Chemical Physics Letters, July 2022, Elsevier

    Professor Dhilip Kumar T J

  33. 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-met...

    Article • Catalysis Science & Technology, January 2022, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  34. Electronic structure calculations and quantum dynamics of rotational deexcitation of CNNC by He

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  35. First-principles study of two-dimensional C-silicyne nanosheet as a promising anode material for rechargeable Li-ion batteries

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  36. Si doped T-graphene: a 2D lattice as an anode electrode in Na ion secondary batteries

    Article • New Journal of Chemistry, January 2022, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  37. Substituted 2D Janus WSSe monolayers as efficient nanosensor toward toxic gases

    Article • Journal of Applied Physics, July 2021, American Institute of Physics

    Professor Dhilip Kumar T J

  38. Tuning structure, electronic, and catalytic properties of non-metal atom doped Janus transition metal dichalcogenides for hydrogen evolution

    Article • Applied Surface Science, June 2021, Elsevier

    Professor Dhilip Kumar T J

  39. Density Functional Theory Study of Li-Functionalized Nanoporous R-Graphyne–Metal–Organic Frameworks for Reversible Hydrogen Storage

    Article • ACS Applied Nano Materials, March 2021, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  40. Ab initio characterization of N doped T-graphene and its application as an anode material for Na ion rechargeable batteries

    Article • Sustainable Energy & Fuels, January 2021, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  41. First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  42. Signatures of non-trivial band topology in LaAs/LaBi heterostructure

    Article • Journal of Physics Condensed Matter, June 2020, Institute of Physics Publishing

    Professor Dhilip Kumar T J

  43. Electronic Structure Calculations of Reversible Hydrogen Storage in Nanoporous Ti Cluster Frameworks

    Article • ACS Applied Nano Materials, May 2020, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  44. Rotational de-excitations of C3H+ (1Σ+) by collision with He: new ab initio potential energy surface and scattering calculations

    Article • Monthly Notices of the Royal Astronomical Society, May 2020, Oxford University Press (OUP)

    Professor Dhilip Kumar T J

  45. Hydrogen trapping potential of Ca decorated metal-graphyne framework

    Article • Energy, May 2020, Elsevier

    Professor Dhilip Kumar T J

  46. First-Principles Design and Investigation of Siligraphene as a Potential Anode Material for Na-Ion Batteries

    Article • The Journal of Physical Chemistry C, April 2020, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  47. Reversible hydrogen adsorption in Li functionalized [1,1]paracyclophane

    Article • International Journal of Hydrogen Energy, April 2020, Elsevier

    Professor Dhilip Kumar T J

  48. Hydrogen storage capacity of low-lying isomer of C24...

    Article • International Journal of Hydrogen Energy, March 2020, Elsevier

    Professor Dhilip Kumar T J

  49. Efficient hydrogenolysis of aryl ethers over Ce-MOF supported Pd NPs under mild conditions: mechanistic insight using density functional theoretical calculations

    Article • Catalysis Science & Technology, January 2020, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  50. 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

    Article • Catalysis Science & Technology, January 2020, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  51. Ultracold rotational quenching of NCCN scattering with 3He and 4He

    Article • Chemical Physics Letters, January 2020, Elsevier

    Professor Dhilip Kumar T J

  52. An ab initio study of reversible dihydrogen adsorption in metal decorated γ-graphyne

    Article • Journal of Applied Physics, November 2019, American Institute of Physics

    Professor Dhilip Kumar T J

  53. Quantum Scattering Calculations for Rotational Excitations of C3 by Hydrogen Atom: Potential Energy Surfaces and Rate Coefficients

    Article • The Journal of Physical Chemistry A, July 2019, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  54. Hydrogen Trapping Efficiency of Li-Decorated Metal–Carbyne Framework: A First-Principles Study

    Article • The Journal of Physical Chemistry C, May 2019, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  55. Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage material

    Article • International Journal of Hydrogen Energy, May 2019, Elsevier

    Professor Dhilip Kumar T J

  56. BN-analogue of [2,2]paracyclophane functionalized with Sc and Ti for hydrogen storage

    Article • International Journal of Hydrogen Energy, March 2019, Elsevier

    Professor Dhilip Kumar T J

  57. Environmentally Friendly, Co-catalyst-Free Chemical Fixation of CO2 at Mild Conditions Using Dual-Walled Nitrogen-Rich Three-Dimensional Porous Metal–Organic Frameworks

    Article • Inorganic Chemistry, February 2019, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  58. First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene

    Article • International Journal of Hydrogen Energy, February 2019, Elsevier

    Professor Dhilip Kumar T J

  59. Quantum dynamics study of rotational transitions of NCCN induced by He collision

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Professor Dhilip Kumar T J

  60. Bandgap Tunability in a One-Dimensional System

    Article • Condensed Matter, October 2018, MDPI AG

    Professor Dhilip Kumar T J

  61. Rational Design of a 3D MnII‐Metal–Organic Framework Based on a Nonmetallated Porphyrin Linker for Selective Capture of CO2 and One‐Pot Synthesis of Styrene Carbonates

    Article • Chemistry - A European Journal, October 2018, Wiley

    Professor Dhilip Kumar T J

  62. Ab Initio Potential Energy Surfaces of C3 Collision with Proton and Quantum Dynamics of Rotational Transition

    Article • The Journal of Physical Chemistry A, May 2018, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  63. Effect of edge defects on band structure of zigzag graphene nanoribbons

    Article • Journal of Applied Physics, March 2018, American Institute of Physics

    Professor Dhilip Kumar T J

  64. First-principles study of hydrogen storage in metal functionalized [4,4]paracyclophane

    Article • International Journal of Hydrogen Energy, March 2018, Elsevier

    Professor Dhilip Kumar T J

  65. Hydrogen Storage in Sc and Li Decorated Metal–Inorganic Framework

    Article • ACS Applied Energy Materials, February 2018, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  66. Paracyclophane functionalized with Sc and Li for hydrogen storage

    Article • Chemical Physics Letters, January 2018, Elsevier

    Professor Dhilip Kumar T J

  67. Rational Design of a Bifunctional, Two‐Fold Interpenetrated ZnII‐Metal–Organic Framework for Selective Adsorption of CO2 and Efficient Aqueous Phase Sensing of 2,4,6‐Trinitrophenol

    Article • Chemistry - A European Journal, October 2017, Wiley

    Professor Dhilip Kumar T J

  68. Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal–Graphyne Framework

    Article • ACS Applied Materials & Interfaces, August 2017, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  69. Fundamental Study of Reversible Hydrogen Storage in Titanium- and Lithium-Functionalized Calix[4]arene

    Article • The Journal of Physical Chemistry C, April 2017, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  70. Density Functional Theory and ab Initio Molecular Dynamics Investigation of Hydronium Interactions with Graphene

    Article • Energy Procedia, March 2017, Elsevier

    Professor Dhilip Kumar T J

  71. Hydrogen sorption efficiency of titanium decorated calix[4]pyrroles

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  72. Ab initio potential energy surfaces of HCS + : A study of the ground and the low-lying excited electronic states

    Article • Chemical Physics, November 2016, Elsevier

    Professor Dhilip Kumar T J

  73. Ultracold rotational deexcitation of CO (1Σ+) collision with proton

    Article • Chemical Physics Letters, September 2016, Elsevier

    Professor Dhilip Kumar T J

  74. Rotational quenching of CS in ultracold 3He collisions

    Article • Chemical Physics Letters, August 2016, Elsevier

    Professor Dhilip Kumar T J

  75. Controlled Smooth Edge Formation of Graphene Nanoribbons

    Article • Quantum Matter, June 2016, American Scientific Publishers

    Professor Dhilip Kumar T J

  76. Edge configurational effect on band gaps in graphene nanoribbons

    Article • Physical Review B, March 2015, American Physical Society (APS)

    Professor Dhilip Kumar T J

  77. Nonadiabatic couplings and charge transfer study in H + CS+collision using time-dependent quantum dynamics

    Article • Molecular Physics, March 2015, Taylor & Francis

    Professor Dhilip Kumar T J

  78. Hydrogen Sorption Efficiency of Titanium-Functionalized Mg–BN Framework

    Article • The Journal of Physical Chemistry C, May 2014, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  79. Fundamental studies of H2 interaction with MAl3 clusters [M=Li, Sc, Ti, Zr]

    Article • Journal of Alloys and Compounds, March 2014, Elsevier

    Professor Dhilip Kumar T J

  80. A conceptual DFT study of the hydrogen trapping efficiency in metal functionalized BN system

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  81. Energy controlled edge formation for graphene nano ribbons

    Article • January 2014, American Institute of Physics

    Professor Dhilip Kumar T J

  82. A first-principles study of hydrogen interaction and saturation on ScAl3

    Article • Journal of Alloys and Compounds, March 2013, Elsevier

    Professor Dhilip Kumar T J

  83. Hydration of alkynes using Brönsted acidic ionic liquids in the absence of Nobel metal catalyst/H2SO4

    Article • Journal of Molecular Catalysis A Chemical, August 2012, Elsevier

    Professor Dhilip Kumar T J

  84. Low-energy rotational inelastic collisions of H+ + CO system

    Article • The Journal of Chemical Physics, January 2012, American Institute of Physics

    Professor Dhilip Kumar T J

  85. Geometric and electronic structures of hydrogenated transition metal (Sc, Ti, Zr) clusters

    Article • Physical Review B, May 2009, American Physical Society (APS)

    Professor Dhilip Kumar T J

  86. Hydrogen multicenter bonds and reversible hydrogen storage

    Article • The Journal of Chemical Physics, March 2009, American Institute of Physics

    Professor Dhilip Kumar T J

  87. Structural, energetic, and electronic properties of hydrogenated titanium clusters

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Professor Dhilip Kumar T J

  88. Effect of Co doping on catalytic activity of small Pt clusters

    Article • The Journal of Chemical Physics, March 2008, American Institute of Physics

    Professor Hansong Cheng, Professor Dhilip Kumar T J

  89. Nature of Hydrogen Interaction and Saturation on Small Titanium Clusters

    Article • The Journal of Physical Chemistry A, March 2008, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  90. Low energy H+CO scattering revisited

    Article • EAS Publications Series, October 2007, EDP Sciences

    Professor Dhilip Kumar T J

  91. Growth Pathway of Pt Clusters on α-Al 2 O 3 (0001) Surface

    Article • The Journal of Physical Chemistry C, September 2007, American Chemical Society (ACS)

    Professor Hansong Cheng, Professor Dhilip Kumar T J

  92. Evolution of Small Ti Clusters and the Dissociative Chemisorption of H2 on Ti

    Article • The Journal of Physical Chemistry C, May 2007, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  93. Computational study of hydrogen storage in organometallic compounds

    Article • The Journal of Chemical Physics, March 2007, American Institute of Physics

    Professor Dhilip Kumar T J

  94. First principles study of small palladium cluster growth and isomerization

    Article • International Journal of Quantum Chemistry, January 2007, Wiley

    Professor Hansong Cheng, Professor Dhilip Kumar T J

  95. Elastic and charge transfer processes in H++CO collisions

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Professor Dhilip Kumar T J

  96. Vibrationally inelastic collisions in H++CO system: Comparing quantum calculations with experiments

    Article • The Journal of Chemical Physics, July 2004, American Institute of Physics

    Professor Dhilip Kumar T J