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Dynamical properties of water molecules in the hydration shells of Na+ and K+: ab initio QM/MM molecular dynamics simulations

Molecular KineticsDynamical PropertiesEngineeringPhysicsNatural SciencesHydration ShellsHydrogen-bonded LiquidPhysical ChemistryComputational ChemistryMolecular MechanicChemistryQuantum ChemistryWater MoleculesMolecular DynamicsBiophysicsIon Structure