Go to content
UR Home

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

URN to cite this document:
DOI to cite this document:
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.
PDF - Published Version
Date of publication of this fulltext: 08 Jun 2021 12:40


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 ...


Owner only: item control page
  1. Homepage UR

University Library

Publication Server


Publishing: oa@ur.de
0941 943 -4239 or -69394

Dissertations: dissertationen@ur.de
0941 943 -3904

Research data: datahub@ur.de
0941 943 -5707

Contact persons