Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion- Water Pair 
Potentials Based on Ab Initio Molecular Dynamics Data

Bernhardt, Marvin P.; Nagata, Yuki; van der Vegt, Nico F. A.

doi:10.1021/acs.jpclett.2c00121

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Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion- Water Pair Potentials Based on Ab Initio Molecular Dynamics Data

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Nagata, Yuki
Dept. Bonn: Molecular Spectroscopy, MPI for Polymer Research, Max Planck Society;

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Bernhardt, M. P., Nagata, Y., & van der Vegt, N. F. A. (2022). Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion- Water Pair Potentials Based on Ab Initio Molecular Dynamics Data. The Journal of Physical Chemistry Letters, 13(16), 3712-3717. doi:10.1021/acs.jpclett.2c00121.

Cite as: https://hdl.handle.net/21.11116/0000-000A-866B-7

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