Ab initio calculation of the potential of mean force for dissociation of aqueous Ca–Cl

Dissociation of NaCl in water from ab initio molecular dynamics simulations

(2010) Jeff Timko et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models

(2010) Denis Bucher et al.   Journal of Chemical Theory and Computation

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network

(2009) Roberto Scipioni et al.   JOURNAL OF 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

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Allosteric Role of the Ca2+ Switch in Adhesion and Elasticity of C-Cadherin

(2008) Marcos Sotomayor et al.   BIOPHYSICAL JOURNAL

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Car–Parrinello Molecular Dynamics Simulations of CaCl2Aqueous Solutions

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

Ab Initio Molecular Dynamics Study of a Highly Concentrated LiCl Aqueous Solution

(2008) L. Petit 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

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Parameterization of Ca+2–protein interactions for molecular dynamics simulations

(2007) Elad Project et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY