All Stories

  1. Electronic Engineering of Donor–Acceptor Covalent Organic Frameworks via Fluorine Substitution for Efficient Solar Hydrogen Production

    Article • Small, July 2026, Wiley

    Professor Dhilip Kumar T J

  2. PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid‐Rotors

    Article • Journal of Computational Chemistry, July 2026, Wiley

    Professor Dhilip Kumar T J

  3. Nanoporous Cu(I) Cluster-Based Covalent Organic Framework for the Chemical Fixation of CO 2 with C–H Bonds at Atmospheric Conditions

    Article • ACS Applied Nano Materials, June 2026, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  4. Divergent Rearrangement of Geminal-Substituted Cyclopropane: Access to Pyran and Spirocyclopropane Scaffolds

    Article • Organic Letters, June 2026, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  5. Ab initio potential energy surface of NC 4 N−He: rotationally inelastic collisions and rate coefficients

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  6. Catalytic carboxylation of sp 2 and sp 3 C–H bonds with CO 2 under atmospheric pressure conditions:...

    Article • Materials Horizons, January 2026, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  7. Hexagonal boron nitride with vacancy engineering as an efficient polysulfide anchor and electrocatalyst for Na–S batteries

    Article • Nanoscale, January 2026, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  8. Aza-triphenylene-based covalent organic framework: Anode for high-efficiency sodium-ion batteries

    Article • Journal of Energy Storage, December 2025, Elsevier

    Professor Dhilip Kumar T J

  9. Collisional Dynamics of NC4NH+ with H2 in the Interstellar Medium

    Article • Monthly Notices of the Royal Astronomical Society, November 2025, Oxford University Press (OUP)

    Professor Dhilip Kumar T J

  10. Li Doping in Two-Dimensional Holey Biphenylene Framework for Efficient Molecular Hydrogen Storage: A First-Principles Insight

    Article • Energy & Fuels, November 2025, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  11. Quantum Scattering Study of NCCNH + ‐ H 2 ...

    Article • Journal of Computational Chemistry, October 2025, Wiley

    Professor Dhilip Kumar T J

  12. Photocatalytic Approach Towards Benzimidazole Synthesis and Oxidation of Indoles by Porphyrins

    Article • Chemistry - An Asian Journal, October 2025, Wiley

    Professor Dhilip Kumar T J

  13. Quantum state-resolved rotational scattering of C5H+ by H2 in the interstellar medium

    Article • The Journal of Chemical Physics, September 2025, American Institute of Physics

    Professor Dhilip Kumar T J

  14. Noble-Metal-Free Cu(I)-Catalyzed sp and sp2 C–H Carboxylation to Produce High-Value Compounds via CO2 Fixation under Atmospheric Conditions

    Article • ACS Applied Materials & Interfaces, August 2025, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  15. Holey Penta-Hexagonal Graphene as an Anode in High-Efficiency Sodium-Ion Batteries

    Article • ACS Applied Energy Materials, July 2025, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  16. Efficient Hydrogen Storage in Superalkali NLi4-Decorated Boron Phosphide Biphenylene

    Article • ACS Applied Energy Materials, May 2025, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  17. Modulation of H2 adsorption in C

    Article • Applied Surface Science, May 2025, Elsevier

    Professor Dhilip Kumar T J

  18. Collisional Dynamics of Newly Detected Protonated Dicyanoacetylene (NC4NH+$$ {\mathrm{NC}}_4{\mathrm{NH}}^{+} $$) With He at Low Interstellar Temperatures

    Article • Journal of Computational Chemistry, April 2025, Wiley

    Professor Dhilip Kumar T J

  19. Effect of N-doping and biaxial compressive strain on H2 adsorption...

    Article • International Journal of Hydrogen Energy, April 2025, Elsevier

    Professor Dhilip Kumar T J

  20. Biphenylene-graphene van der Waals bilayer heterostructure as an anode material for Li-ion batteries

    Article • Journal of Energy Storage, March 2025, Elsevier

    Professor Dhilip Kumar T J

  21. Noble‐Metal‐Free ZnII‐Anchored Pyrene‐Based Covalent Organic Framework (COF) for Photocatalytic Fixation of CO2 from Dilute Gas into Bioactive 2‐Oxazolidinones

    Article • ChemSusChem, February 2025, Wiley

    Professor Dhilip Kumar T J

  22. Superalkali OLi3 anchored biphenylene for hydrogen storage: Acumen...

    Article • Journal of Energy Storage, February 2025, Elsevier

    Professor Dhilip Kumar T J

  23. 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

  24. Li-doped 2D aza-fused covalent organic framework: a promising avenue for hydrogen storage

    Article • Sustainable Energy & Fuels, January 2025, Royal Society of Chemistry

    Professor Dhilip Kumar T J

  25. Supervised NN Model for Data Augmentation of 4D PES and Application in Quantum Dynamics

    Article • December 2024, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dhilip Kumar T J

  26. Irida-graphene: A new two-dimensional electrode material for sodium-ion batteries

    Article • Journal of Energy Storage, December 2024, Elsevier

    Professor Dhilip Kumar T J

  27. 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

  28. Non‐Noble Metal Anchored 2D Covalent Organic Framework for Ambient CO2 Fixation to High‐Value Compounds

    Article • ChemSusChem, November 2024, Wiley

    Professor Dhilip Kumar T J

  29. 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

  30. 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

  31. 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

  32. Properties of 2D Semiconducting Materials

    Article • July 2024, Taylor & Francis

    Professor Dhilip Kumar T J

  33. Photoredox Catalysis by 21‐Thiaporphyrins: A Green and Efficient Approach for C−N Borylation and C−H Arylation

    Article • Chemistry - A European Journal, July 2024, Wiley

    Professor Dhilip Kumar T J

  34. 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

  35. Diradical Polar Reactivity Induced by Electricity‐Mediated Ground State Triplet Nitrenium Species

    Article • Advanced Synthesis & Catalysis, June 2024, Wiley

    Professor Dhilip Kumar T J

  36. 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

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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

  42. 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

  43. 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

  44. 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

  45. 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

  46. 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

  47. 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

  48. Non-adiabatic interactions in H+ + C

    Article • Chemical Physics, July 2023, Elsevier

    Professor Dhilip Kumar T J

  49. 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

  50. Sulfonyl Diazaborine ‘Click’ Chemistry Enables Rapid and Efficient Bioorthogonal Labeling**

    Article • Chemistry - A European Journal, June 2023, Wiley

    Professor Dhilip Kumar T J

  51. 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

  52. Rotational transitions of COH+ and He: New interaction potential, bound states, scattering and pressure broadening cross-sections

    Article • April 2023, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. Hydrogen passivated β12-borophene nanori...

    Article • Applied Surface Science, December 2022, Elsevier

    Professor Dhilip Kumar T J

  60. 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

  61. Employing the suitable diazaborine chemistry in bioorthogonal applications

    Article • October 2022, American Chemical Society (ACS)

    Professor Dhilip Kumar T J

  62. 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

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

    Article • Chemical Physics Letters, July 2022, Elsevier

    Professor Dhilip Kumar T J

  64. 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

  65. 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

  66. 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

  67. 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

  68. Quantum Dynamics of Rotational Transitions in CN (X2Σ+) by H+ Collisions

    Article • Frontiers in Chemistry, November 2021, Frontiers

    Professor Dhilip Kumar T J

  69. 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

  70. 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

  71. 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

  72. 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

  73. 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

  74. Interaction of cyanogen (NCCN) with proton: A new ab initio potential energy surface

    Article • Chemical Physics Letters, December 2020, Elsevier

    Professor Dhilip Kumar T J

  75. 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

  76. 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

  77. 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

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

    Article • Energy, May 2020, Elsevier

    Professor Dhilip Kumar T J

  79. 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

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

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

    Professor Dhilip Kumar T J

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

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

    Professor Dhilip Kumar T J

  82. 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

  83. 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

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

    Article • Chemical Physics Letters, January 2020, Elsevier

    Professor Dhilip Kumar T J

  85. 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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. 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

  92. 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

  93. Bandgap Tunability in a One-Dimensional System

    Article • Condensed Matter, October 2018, MDPI AG

    Professor Dhilip Kumar T J

  94. 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

  95. 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

  96. 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

  97. 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

  98. 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

  99. Paracyclophane functionalized with Sc and Li for hydrogen storage

    Article • Chemical Physics Letters, January 2018, Elsevier

    Professor Dhilip Kumar T J

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. 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

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

    Article • Chemical Physics Letters, September 2016, Elsevier

    Professor Dhilip Kumar T J

  107. Rotational quenching of CS in ultracold 3He collisions

    Article • Chemical Physics Letters, August 2016, Elsevier

    Professor Dhilip Kumar T J

  108. Controlled Smooth Edge Formation of Graphene Nanoribbons

    Article • Quantum Matter, June 2016, American Scientific Publishers

    Professor Dhilip Kumar T J

  109. Edge configurational effect on band gaps in graphene nanoribbons

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

    Professor Dhilip Kumar T J

  110. 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

  111. Sequential desorption energy of hydrogen from nickel clusters

    Article • January 2015, American Institute of Physics

    Professor Dhilip Kumar T J

  112. 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

  113. 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

  114. 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

  115. Energy controlled edge formation for graphene nano ribbons

    Article • January 2014, American Institute of Physics

    Professor Dhilip Kumar T J

  116. 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

  117. 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

  118. 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

  119. 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

  120. Hydrogen multicenter bonds and reversible hydrogen storage

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

    Professor Dhilip Kumar T J

  121. 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

  122. 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

  123. 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

  124. Low energy H+CO scattering revisited

    Article • EAS Publications Series, October 2007, EDP Sciences

    Professor Dhilip Kumar T J

  125. 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

  126. 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

  127. 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

  128. 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

  129. 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

  130. 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