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

The Journal of chemical physics, 2016-11, Vol.145 (20), p.204509-204509

Kolafa, Jiří

2016

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Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems

The journal of physical chemistry. B, 2020-08, Vol.124 (34), p.7379-7390

Kolafa, Jiří

2020

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Topological and real charge of Bjerrum defects in ices Ih and Ic

Molecular physics, 2020-06, Vol.118 (9-10), p.e1705410

Kolafa, Jiří

2020

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Novel barostat implementation for molecular dynamics

The Journal of chemical physics, 2024-05, Vol.160 (18)

2024

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Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.68-77

Kolafa, Jiří

2019

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Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization

The journal of physical chemistry. B, 2018-04, Vol.122 (16), p.4546-4557

2018

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Properties of water and argon clusters developed in supersonic expansions

The Journal of chemical physics, 2023-09, Vol.159 (12)

2023

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Electron-induced fragmentation of water droplets: Simulation study

The Journal of chemical physics, 2022-04, Vol.156 (14), p.144303-144303

2022

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Residual entropy of ices and clathrates from Monte Carlo simulation

The Journal of chemical physics, 2014-05, Vol.140 (20), p.204507-204507

Kolafa, Jiří

2014

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Residual entropy of ice III from Monte Carlo simulation

The Journal of chemical physics, 2016-03, Vol.144 (12), p.124509-124509

Kolafa, Jiří

2016

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

Fluid phase equilibria, 2018-06, Vol.466, p.19-30

2018

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Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1468-1476

2014

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Single-Particle Dynamics at the Intrinsic Surface of Aqueous Alkali Halide Solutions

The journal of physical chemistry. B, 2021-01, Vol.125 (2), p.665-679

2021

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Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum

Journal of chemical theory and computation, 2021-12, Vol.17 (12), p.7397-7405

2021

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Novel Gear-like predictor-corrector integration methods for molecular dynamics

Molecular physics, 2020-06, Vol.118 (9-10), p.e1674937

2020

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Polarization effects at the surface of aqueous alkali halide solutions

Journal of molecular liquids, 2023-09, Vol.385, p.122333, Article 122333

2023

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Direct Molecular Dynamics Simulation of Nucleation during Supersonic Expansion of Gas to a Vacuum

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2332-2340

2018

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Virial coefficients and the equation of state of the hard tetrahedron fluid

Molecular physics, 2015-05, Vol.113 (9-10), p.1119-1123

2015

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A classical polarizable model for simulations of water and ice

Physical chemistry chemical physics : PCCP, 2011-11, Vol.13 (44), p.19925-19935

2011

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Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222832-222832

2018

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Virial coefficients of the additive hard-sphere binary mixtures up to the eighth

Molecular physics, 2017-06, Vol.115 (9-12), p.1051-1056

2017

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Accurate equation of state of the hard sphere fluid in stable and metastable regions

Physical chemistry chemical physics : PCCP, 2004-05, Vol.6 (9), p.2335-2340

2004

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Aqueous solutions of ionic liquids : study of the solution/vapor interface using molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (37), p.5765-5775

2008

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Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side

Journal of chemical theory and computation, 2011-11, Vol.7 (11), p.3596-3607

2011

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Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law

Journal of molecular liquids, 2007-05, Vol.134 (1), p.29-33

2007

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

Pressure in Molecular Simulations with Scaled Charges. 1. Ionic Systems

Topological and real charge of Bjerrum defects in ices Ih and Ic

Novel barostat implementation for molecular dynamics

Free Energy of Classical Molecular Crystals by Thermodynamic Integration from a Harmonic Reference

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization

Properties of water and argon clusters developed in supersonic expansions

Electron-induced fragmentation of water droplets: Simulation study

Residual entropy of ices and clathrates from Monte Carlo simulation

Residual entropy of ice III from Monte Carlo simulation

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

Static Dielectric Constant from Simulations Revisited: Fluctuations or External Field?

Single-Particle Dynamics at the Intrinsic Surface of Aqueous Alkali Halide Solutions

Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum

Novel Gear-like predictor-corrector integration methods for molecular dynamics

Polarization effects at the surface of aqueous alkali halide solutions

Direct Molecular Dynamics Simulation of Nucleation during Supersonic Expansion of Gas to a Vacuum

Virial coefficients and the equation of state of the hard tetrahedron fluid

A classical polarizable model for simulations of water and ice

Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite

Virial coefficients of the additive hard-sphere binary mixtures up to the eighth

Accurate equation of state of the hard sphere fluid in stable and metastable regions

Aqueous solutions of ionic liquids : study of the solution/vapor interface using molecular dynamics simulations

Time-Reversible Velocity Predictors for Verlet Integration with Velocity-Dependent Right-Hand Side

Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law

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