Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests

Simple electrolyte solutions: Comparison of DRISM and molecular dynamics results for alkali halide solutions

(2013) In Suk Joung et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations

(2013) Filip Moučka et al.   JOURNAL OF CHEMICAL PHYSICS

Solubility of NaCl in water by molecular simulation revisited

(2012) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid

(2012) Filip Moučka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl

(2011) Filip Moučka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Progress and Outlook in Monte Carlo Simulations

(2010) Doros N. Theodorou   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

(2010) E. J. Maginn et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols

(2010) Andrew S. Paluch et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

(2009) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B