The Aqueous Ca2+System, in Comparison with Zn2+, Fe3 +, and Al3 +: An Ab Initio Molecular Dynamics Study

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Polarization and charge transfer in the hydration of chloride ions

(2010) Zhen Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and dynamics of the hydration shells of the Zn2+ ion fromab initiomolecular dynamics and combinedab initioand classical molecular dynamics simulations

(2010) Emilie Cauët et al.   JOURNAL OF CHEMICAL PHYSICS

First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+Ion in Aqueous Solutions

(2010) Stuart A. Bogatko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study

(2010) Anan Tongraar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2(aq) aqueous solutions

(2009) Mingyan Li et al.   MOLECULAR PHYSICS

Car–Parrinello Molecular Dynamics Simulations of CaCl2Aqueous Solutions

(2008) Teodora Todorova et al.   Journal of Chemical Theory and Computation

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

(2008) Denis Bucher et al.   JOURNAL OF PHYSICAL CHEMISTRY B