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Browsing by Subject Molecular dynamics

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Showing results 1 to 12 of 12
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-May-2024Atomistic simulation and synthesis of novel sulfonated Polyimide polymer electrolyte membranes with facile proton transportRohilla, T; Husain, A; Singh, N; Mahajan, D K.
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.
21-Dec-2018Graphene/carbon nanotube-reinforced nickel composites: A molecular dynamics studySharma, S.; Kumar, P.; Kumar, N.; Chandra, R.
16-May-2019Hydrogen storage in Sc and Li decorated metal−inorganic frameworkKumar, S.; Samolia, M.; Kumar, T.J.D.
17-Dec-2020Hydrogen trapping potential of Ca decorated metal-graphyne frameworkKumar, S.; Kumar, T.J.D.
13-Mar-2020On the transition of fracture toughness in metallic materials with thickness: An atomistic viewpointSingh, R.; Mahajan, D.K.
24-Aug-2019Sc and Ti-functionalized 4-tert-butylcalix [4] arene as reversible hydrogen storage materialKumar, S.; Sathe, 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.
25-Aug-2022Sc and Ti-functionalized 4-tert-butylcalix[4]arene as reversible hydrogen storage materialKumar, S.; Sathe, R.Y.; Kumar, D.T.J.
3-Jan-2020Sc and Ti-functionalized 4-tert-butylcalix[4]areneas reversible hydrogen storage materialKumar, S.; Sathe, R.Y.; Kumar, T.J.D.
2-Aug-2016Thermo-mechanical characterization of multi-walled carbon nanotube reinforced polycarbonate composites: A molecular dynamics approachSharma, S.; Chandra, R.; Kumar, P.; Kumar, N.
Showing results 1 to 12 of 12