most citedCommon Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics

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physics.chem-ph2023★ 29 cited

Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics

Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara +1

We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We…