Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field

Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions

(2018) William R. Smith et al.   FLUID PHASE EQUILIBRIA

Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

(2018) Hao Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

(2018) Nils. E. R. Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

Forward-flux sampling with jumpy order parameters

(2018) Amir Haji-Akbari   JOURNAL OF CHEMICAL PHYSICS

A potential model for sodium chloride solutions based on the TIP4P/2005 water model

(2017) A. L. Benavides et al.   JOURNAL OF CHEMICAL PHYSICS

Heterogeneous Nucleation and Growth of Nanoparticles at Environmental Interfaces

(2016) Young-Shin Jun et al.   ACCOUNTS OF CHEMICAL RESEARCH

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

(2016) Gabriele C. Sosso et al.   CHEMICAL REVIEWS

Temperature-dependent formation of NaCl dihydrate in levitated NaCl and sea salt aerosol particles

(2016) Andreas Peckhaus et al.   JOURNAL OF CHEMICAL PHYSICS

Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field

(2016) Jiří Kolafa   JOURNAL OF CHEMICAL PHYSICS

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

(2016) A. L. Benavides et al.   JOURNAL OF CHEMICAL PHYSICS

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

(2016) J. R. Espinosa et al.   JOURNAL OF CHEMICAL PHYSICS

Birth of NaCl Crystals: Insights from Molecular Simulations

(2016) G. Lanaro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields

(2015) Hao Jiang et al.   Journal of Chemical Theory and Computation

Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates

(2015) Nils E. R. Zimmermann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A new polarizable force field for alkali and halide ions

(2014) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence that crystal nucleation in aqueous NaCl solution Occurs by the two-step mechanism

(2013) Debashree Chakraborty et al.   CHEMICAL PHYSICS LETTERS

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

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

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

(2013) Filip Moučka et al.   Journal of Chemical Theory and Computation

Transient Polymorphism in NaCl

(2013) Federico Giberti et al.   Journal of Chemical Theory and Computation

How Crystals Nucleate and Grow in Aqueous NaCl Solution

(2013) Debashree Chakraborty et al.   Journal of Physical Chemistry Letters

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

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