Hydration and Ion Pairing in Aqueous Mg 2+ and Zn 2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

Elise Duboué-Dijon (1) , Philip E Mason (1) , Henry Fischer (2) , Pavel Jungwirth (1)

1 IOCB / CAS - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences
2 ILL

Domaines: Chimie théorique et/ou physique

Elise Duboué-Dijon, Philip E Mason, Henry Fischer, Pavel Jungwirth. Hydration and Ion Pairing in Aqueous Mg 2+ and Zn 2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations. Journal of Physical Chemistry B, 2017, 122 (13), pp.3296-3306. ⟨10.1021/acs.jpcb.7b09612⟩. ⟨hal-02104585⟩