| Recent progress in molecular simulation of aqueous electrolytes: Force fields, chemical potentials and solubility I Nezbeda, F Moučka, WR Smith Molecular Physics 114 (11), 1665-1690, 2016 | 146 | 2016 |
| Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl F Moucka, M Lísal, J Skvor, J Jirsák, I Nezbeda, WR Smith The Journal of Physical Chemistry B 115 (24), 7849-7861, 2011 | 116 | 2011 |
| Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations F Moučka, I Nezbeda, WR Smith The Journal of chemical physics 138 (15), 2013 | 104 | 2013 |
| Detection and Characterization of Structural Changes in the Hard-Disk Fluid<? format?> under Freezing and Melting Conditions F Moučka, I Nezbeda Physical review letters 94 (4), 040601, 2005 | 93 | 2005 |
| Chemical potentials, activity coefficients, and solubility in aqueous NaCl solutions: Prediction by polarizable force fields F Moucka, I Nezbeda, WR Smith Journal of Chemical Theory and Computation 11 (4), 1756-1764, 2015 | 86 | 2015 |
| Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions WR Smith, I Nezbeda, J Kolafa, F Moučka Fluid Phase Equilibria 466, 19-30, 2018 | 83 | 2018 |
| Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid F Moučka, M Lísal, WR Smith The Journal of Physical Chemistry B 116 (18), 5468-5478, 2012 | 78 | 2012 |
| Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests F Moučka, I Nezbeda, WR Smith The Journal of Chemical Physics 139 (12), 2013 | 62 | 2013 |
| Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on … F Moučka, I Nezbeda, WR Smith Journal of Chemical Theory and Computation 9 (11), 5076-5085, 2013 | 61 | 2013 |
| Molecular dynamics of graphene–electrolyte interface: Interfacial solution structure and molecular diffusion J Dockal, F Moucka, M Lísal The Journal of Physical Chemistry C 123 (43), 26379-26396, 2019 | 44 | 2019 |
| Water–methanol mixtures with non-Lorentz–berthelot combining rules: A feasibility study F Moučka, I Nezbeda Journal of Molecular Liquids 159 (1), 47-51, 2011 | 40 | 2011 |
| Insight into electrospinning via molecular simulations J Jirsak, F Moucka, I Nezbeda Industrial & Engineering Chemistry Research 53 (19), 8257-8264, 2014 | 39 | 2014 |
| Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes F Moučka, I Nezbeda, WR Smith Molecular Simulation 39 (14-15), 1125-1134, 2013 | 33 | 2013 |
| Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl WR Smith, F Moučka, I Nezbeda Fluid Phase Equilibria 407, 76-83, 2016 | 31 | 2016 |
| Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from … M Svoboda, F Moučka, M Lisal Journal of Molecular Liquids 271, 490-500, 2018 | 30 | 2018 |
| Efficient multiparticle sampling in Monte Carlo simulations on fluids: Application to polarizable models F Moučka, M Rouha, I Nezbeda The Journal of chemical physics 126 (22), 2007 | 29 | 2007 |
| A general hydrogen bonding definition based on three-dimensional spatial distribution functions and its extension to quantitative structural analysis of solutions and general … J Dočkal, M Svoboda, M Lísal, F Moučka Journal of Molecular Liquids 281, 225-235, 2019 | 27 | 2019 |
| Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid R Melnyk, F Moučka, I Nezbeda, A Trokhymchuk The Journal of chemical physics 127 (9), 2007 | 25 | 2007 |
| Molecular force field development for aqueous electrolytes: 2. Polarizable models incorporating crystalline chemical potential and their accurate simulations of halite … J Dockal, M Lisal, F Moucka Journal of Chemical Theory and Computation 16 (6), 3677-3688, 2020 | 24 | 2020 |
| Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation F Moucka, D Bratko, A Luzar The Journal of Chemical Physics 142 (12), 2015 | 24 | 2015 |
