Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
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March 2016 |
A molecular dynamics method for simulations in the canonical ensemble
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June 1984 |
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates
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October 2015 |
Determining the three-phase coexistence line in methane hydrates using computer simulations
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August 2010 |
Mean spherical model for asymmetric electrolytes: I. Method of solution
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November 1975 |
LINCS: A linear constraint solver for molecular simulations
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September 1997 |
Computer simulations of NaCl association in polarizable water
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March 1994 |
A method for computing the solubility limit of solids: Application to sodium chloride in water and alcohols
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September 2010 |
Calculation of the melting point of alkali halides by means of computer simulations
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September 2012 |
A Kirkwood–Buff derived force field for sodium chloride in water
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December 2003 |
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields
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March 2015 |
Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl
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June 2015 |
Rate of homogeneous crystal nucleation in molten NaCl
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May 2005 |
Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins
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September 2008 |
GROMACS 3.0: a package for molecular simulation and trajectory analysis
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August 2001 |
Charged hard spheres in dipolar hard sphere solvents. A model for electrolyte solutions
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February 1980 |
The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods
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May 2015 |
Water activity as the determinant for homogeneous ice nucleation in aqueous solutions
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August 2000 |
Kinetic aspects of the thermostatted growth of ice from supercooled water in simulations
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July 2011 |
Prediction of the phase equilibria of methane hydrates using the direct phase coexistence methodology
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January 2015 |
Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water
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April 2014 |
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
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January 2015 |
Polymorphic transitions in single crystals: A new molecular dynamics method
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December 1981 |
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
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March 2016 |
Determination of the melting point of hard spheres from direct coexistence simulation methods
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April 2008 |
Simulation of crystal growth from Lennard-Jones solutions
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December 1999 |
Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules
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October 2012 |
Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model
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March 2010 |
Simulation of nucleation in almost hard-sphere colloids: The discrepancy between experiment and simulation persists
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April 2011 |
A new polarizable force field for alkali and halide ions
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September 2014 |
Temperature dependence of crystal growth of hexagonal ice (Ih)
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January 2011 |
Simulation of homogeneous crystal nucleation close to coexistence
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January 1996 |
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
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October 2009 |
Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe
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February 2015 |
Structural transformation in supercooled water controls the crystallization rate of ice
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November 2011 |
On fluid-solid direct coexistence simulations: The pseudo-hard sphere model
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October 2013 |
The melting lines of model systems calculated from coexistence simulations
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June 2002 |
Solubility of NaCl in water by molecular simulation revisited
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June 2012 |
Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
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April 2013 |
Thermodynamic and Transport Properties of H 2 O + NaCl from Polarizable Force Fields
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July 2015 |
A smooth particle mesh Ewald method
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November 1995 |
Exact Solution of an Integral Equation for the Structure of a Primitive Model of Electrolytes
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April 1970 |
Solubility of KF and NaCl in water by molecular simulation
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January 2007 |
The missing term in effective pair potentials
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November 1987 |
Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz–Berthelot Rules
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October 2013 |
Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
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July 2015 |
A molecular dynamics method for simulations in the canonical ensemble
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journal
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January 2002 |
Structural transformation in supercooled water controls the crystallization rate of ice
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January 2011 |
Calculation of the melting point of alkali halides by means of computer simulations
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January 2012 |
Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility
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January 2016 |