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Molecular Dynamics Simulations of $Na^+$ in Ionic Liquids
The main aim of this CERN Summer Student Programme project was to prepare snapshots of alkali metal cations in water and ionic liquids for subsequent quantum chemical calculations of NMR shielding constants. Force-field molecular dynamics were used to obtain information about coordination spheres of...
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| Lenguaje: | eng |
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2021
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| Acceso en línea: | http://cds.cern.ch/record/2778849 |