Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
Author:
Affiliation:
1. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nam. 2, 16610 Prague 6, Czech Republic
2. Institut Laue-Langevin, 71 Avenue des Martyrs, CS 20156, 38042 Grenoble Cedex 9, France
Funder
FP7 People: Marie-Curie Actions
Grantov? Agentura Cesk? Republiky
European Molecular Biology Organization
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.7b09612
Reference70 articles.
1. Effective ionic radii in oxides and fluorides
2. Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K
3. Zn2+hydration and complexation in aqueous electrolyte solutions
4. An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution
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