Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals

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Title
Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 14, Issue 2, Pages 884-893
Publisher
American Chemical Society (ACS)
Online
2017-12-29
DOI
10.1021/acs.jctc.7b00846

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