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Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder

Duignan, Timothy T. ; Schenter, Gregory K. ; Fulton, John L. ; Huthwelker, Thomas ; Balasubramanian, Mahalingam ; Galib, Mirza ; Baer, Marcel D. ; Wilhelm, Jan ; Hutter, Jürg ; Del Ben, Mauro ; Zhao, X. S. ; Mundy, Christopher J.


The ability to reproduce the experimental structure of water around the sodium and potassium ions is a key test of the quality of interaction potentials due to the central importance of these ions in a wide range of important phenomena. Here, we simulate the Na+ and K+ ions in bulk water using three density functional theory functionals: (1) the generalized gradient approximation (GGA) based ...


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