The Journal of Physical Chemistry
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ID: 1904680052
https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c01572?utm_source=pcm&utm_medium=twitter&utm_campaig 25-09-2013 16:03:52
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Describing the cation-water interaction with a Lennard-Jones potential leads to a systematic mismatch in solvation shell properties. Softer repulsion potentials, derived iteratively from AIMD, can overcome this bias. Van der Vegt Lab go.acs.org/11h