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. 2020 Jun 16;11:3037. doi: 10.1038/s41467-020-16704-9

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 7 — a 2D free energy difference, F_PBE − F_{PBE_r}, obtained using ab initio simulations of a 0.68 M NaCl solution at 1000 K and 11 GPa with the PBE functional. PBE_r denotes FPMD the results with O–H bond fixed to 1.0 Å and the positions of CIP and SIP minimum are marked in red. b 1D FESs obtained with (green line) and without (red line) rigid molecules aligned by CIP state.