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Issue Date | Title | Author(s) |
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11-Nov-2019 | AB Initio study of reversible hydrogen storage in metal decorated Calix[4]arenes and porous materials | Kumar, S. |
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- 1 Born- Openheimer molecular dynami...
- 1 Density functional theory
- 1 Dewar coordination
- 1 Electrostatic potential map, Deso...
- 1 Global reactivity index
- 1 Hirshfeld charge analysis
- 1 Hydrogen storage materials
- 1 Metal-organic framework, Metal-in...
- 1 Niu-Rao-Jena charge polarization
- 1 Occupation number
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