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Browsing by Author Kumar, T. J. D.

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Issue DateTitleAuthor(s)
16-Nov-2021Ab initiocharacterization of N doped T-graphene and its application as an anode material for Na ion rechargeable batteriesYadav, N.; Kumar, T. J. D.
16-Oct-2021Bandgap tunability in a one-dimensional systemWadhwa, P.; Kumar, S.; Kumar, T. J. D.; Shukla, A.; Kumar, R.
25-Aug-2021BN-analogue of [2,2]paracyclophane functionalized with Sc and Ti for hydrogen storageSathe, R. Y.; Kumar, S.; Kumar, T. J. D.
24-Sep-2021A conceptual DFT study of the hydrogen trapping efficiency in metal functionalized BN systemSamolia, M.; Kumar, T. J. D.
15-Oct-2021Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with grapheneMohammadi, S. S.; Brennan, M.; Oberoi, A.; Vagh, H.; Spencer, M.; Kumar, T. J. D.; Andrews, J.
21-Jul-2021Density functional theory study of Li-Functionalized nanoporous R‑Graphyne−Metal−Organic frameworks for reversible hydrogen storageSathe, R. Y.; Ussama, M.; Bae, H.; Lee, H.; Kumar, T. J. D.
8-Oct-2021Electronic structure calculations of hydrogen storage in Lithium-Decorated Metal-Graphyne frameworkKumar, S.; Kumar, T. J. D.
1-Aug-2021Environmentally friendly, Co-Catalyst-Free chemical fixation of CO 2 at mild conditions using Dual-Walled Nitrogen-Rich Three-Dimensional porous Metal-Organic frameworksUgale, B.; Kumar, S.; Kumar, T. J. D.; Nagaraja, C. M.
26-Aug-2021First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and octamethylcalix[4]areneKumar, S.; Sathe, R. Y.; Kumar, T. J. D.
22-Sep-2021Fundamental studies of H2 interaction with MAl3 clusters [M = Li, Sc, Ti, Zr]Samolia, M.; Kumar, T. J. D.
10-Oct-2021Fundamental study of reversible hydrogen storage in titanium- and lithium-functionalized calix[4]areneKumar, S.; Kumar, T. J. D.
13-Oct-2021Hydrogen sorption efficiency of titanium decorated calix[4]pyrrolesKumar, S.; Sathe, R. Y.; Kumar, T. J. D.
18-Sep-2021Low-energy rotational inelastic collisions of H + + CO systemKumar, T. J. D.; Kumar, S.
27-Sep-2021Nonadiabatic couplings and charge transfer study in H + CS+ collision using time-dependent quantum dynamicsKaur, R.; Kumar, T. J. D.
20-Aug-2021Quantum scattering calculations for rotational excitations of C3 by hydrogen atom: potential energy surfaces and rate coefficientsChhabra, S.; Kumar, T. J. D.
6-Oct-2021Rational 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-TrinitrophenolSharma, N.; Kumar, S.; Dhankhar, S. S.; Kumar, T. J. D.; Nagaraja, C. M.
13-Jun-2021Reversible hydrogen adsorption in Li functionalized [1,1]paracyclophaneSathe, R. Y.; Kumar, T. J. D.
6-Jul-2021Reversible hydrogen adsorption in Li functionalized [1,1]paracyclophaneSathe, R. Y.; Kumar, T. J. D.
12-Jul-2021Reversible hydrogen adsorption in Li functionalized [1,1]paracyclophaneSathe, R. Y.; Kumar, T. J. D.
21-Aug-2021Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage materialKumar, S.; Sathe, R. Y.; Kumar, T. J. D.
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