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Browsing by Author Kumar, T.J.D.

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Issue DateTitleAuthor(s)
20-Jun-20242-dimensional biphenylene monolayer as anode in Li ion secondary battery with high storage capacity: Acumen from density functional theoryDuhan, N.; Chakraborty, B.; Kumar, T.J.D.
20-Jun-20244D potential energy surface of NCCN–H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperaturesKushwaha, A.; Kumar, T.J.D.
25-Nov-2019An ab initio study of reversible dihydrogen adsorption in metal decorated γ-graphyneSathe, R.Y.; Kumar, S.; Kumar, T.J.D.
18-Nov-2016Edge configurational effect on band gaps in graphene nanoribbonsDeepika; Kumar, T.J.D.; Shukla, A.; Kumar, R.
9-Oct-2018Effect of edge defects on band structure of zigzag graphene nanoribbonsWadhwa, P.; Kumar, S.; Kumar, T.J.D.; Shukla, A.; Kumar, R.
17-Dec-2020Electronic Structure Calculations of Reversible Hydrogen Storage in Nanoporous Ti Cluster FrameworksSathe, R.Y.; Kumar, T.J.D.
17-Dec-2020First-Principles Design and Investigation of Siligraphene as a Potential Anode Material for Na-Ion BatteriesYadav, N.; Chakraborty, B.; Kumar, T.J.D.
8-Jun-2021First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteriesYadav, N.; Chakraborty, B.; Kumar, T.J.D.
17-Aug-2016A first-principles study of hydrogen interaction and saturation on ScAl3Samolia, M.; Kumar, T.J.D.
31-Dec-2018First-principles study of hydrogen storage in metal functionalized [4,4]paracyclophaneSathe, R.Y.; Kumar, S.; Kumar, T.J.D.
26-Oct-2022First-principles study of two-dimensional C-silicyne nanosheet as a promising anode material for rechargeable Li-ion batteriesDuhan, N.; Kumar, T.J.D.
16-May-2016Hydration of alkynes using Brönsted acidic ionic liquids in the absence of Nobel metal catalyst/H2SO4Kore, R.; Kumar, T.J.D.; Srivastava, R.
13-Mar-2020Hydrogen storage capacity of low-lying isomer of C24 functionalized with TiSathe, R.Y; Bae, H.; Lee, H.; Kumar, T.J.D.
16-May-2019Hydrogen storage in Sc and Li decorated metal−inorganic frameworkKumar, S.; Samolia, M.; Kumar, T.J.D.
23-Aug-2019Hydrogen trapping efficiency of li-decorated metal−carbyne framework: a first-principles studyKumar, S.; Kaur, S.P.; Kumar, T.J.D.
17-Dec-2020Hydrogen trapping potential of Ca decorated metal-graphyne frameworkKumar, S.; Kumar, T.J.D.
28-Dec-2018Quantum dynamics study of rotational transitions of NCCN induced by he collisionChhabra, S.; Kushwaha, A.; Kumar, T.J.D.
28-Dec-2018Rational 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 carbonatesSharma, N.; Dhankhar, S.S.; Kumar, S.; Kumar, T.J.D.; Nagaraja, C.M.
24-Aug-2019Sc and Ti-functionalized 4-tert-butylcalix [4] arene as reversible hydrogen storage materialKumar, S.; Sathe, R.Y.; Kumar, T.J.D.
3-Jan-2020Sc and Ti-functionalized 4-tert-butylcalix[4]areneas reversible hydrogen storage materialKumar, S.; Sathe, R.Y.; Kumar, T.J.D.
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