F. Moučka

发表

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

William R. Smith, J. Kolafa, I. Nezbeda, 2018 .

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility

William R. Smith, I. Nezbeda, F. Moučka, 2016, 1602.04065.

Molecular dynamics of the interfacial solution structure of alkali-halide electrolytes at graphene electrodes

M. Lísal, F. Moučka, J. Dočkal, 2022, Journal of Molecular Liquids.

Thermodynamics of supersaturated steam: Towards an equation of state

I. Nezbeda, F. Moučka, Filip Moučka, 2019, Fluid Phase Equilibria.

Molecular simulation of aqueous electrolyte solubility. 2. Osmotic ensemble Monte Carlo methodology for free energy and solubility calculations and application to NaCl.

William R. Smith, M. Lísal, I. Nezbeda, 2011, The journal of physical chemistry. B.

VCU Scholars Compass VCU Scholars Compass High-Pressure Infiltration−Expulsion of Aqueous NaCl in Planar High-Pressure Infiltration−Expulsion of Aqueous NaCl in Planar Hydrophobic Nanopores Hydrophobic Nanopores

D. Bratko, F. Moučka, S. Zamfir, 2022 .

Salt and Water Uptake in Nanoconfinement under Applied Electric Field: An Open Ensemble Monte Carlo Study

D. Bratko, A. Luzar, F. Moučka, 2015 .

Molecular dynamics of preferential adsorption in mixed alkali-halide electrolytes at graphene electrodes.

M. Lísal, F. Moučka, J. Dočkal, 2022, The Journal of chemical physics.

Novel perturbation approach for the structure factor of the attractive hard-core Yukawa fluid.

I. Nezbeda, A. Trokhymchuk, F. Moučka, 2007, The Journal of chemical physics.

Insight into Electrospinning via Molecular Simulations

I. Nezbeda, F. Moučka, J. Jirsák, 2014 .

Thermodynamics of small alkali metal halide cluster ions: comparison of classical molecular simulations with experiment and quantum chemistry.

L. Vlček, I. Nezbeda, A. Chialvo, 2015, The journal of physical chemistry. A.

Molecular dynamics simulation study of the effect of a strong electric field on the structure of a poly(oxyethylene) chain in explicit solvents

F. Moučka, J. Jirsák, J. Dočkal, 2021 .

Saturated aqueous NaCl solution and pure water in Na-montmorillonite clay at thermodynamic conditions of hydraulic fracturing: Thermodynamics, structure and diffusion from molecular simulations

M. Lísal, M. Svoboda, F. Moučka, 2018, Journal of Molecular Liquids.

Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl

I. Nezbeda, F. Moučka, W. Smith, 2016 .

Polarizable Force Fields for Accurate Molecular Simulations of Aqueous Solutions of Electrolytes, Crystalline Salts, and Solubility: Li+, Na+, K+, Rb+, F-, Cl-, Br-, I-

M. Lísal, F. Moučka, J. Dočkal, 2022, Journal of Molecular Liquids.

Higher virial coefficients of water

I. Nezbeda, F. Moučka, J. Hrubý, 2017, Journal of Molecular Liquids.

Efficient multiparticle sampling in Monte Carlo simulations on fluids: application to polarizable models.

I. Nezbeda, F. Moučka, M. Rouha, 2007, The Journal of chemical physics.

Molecular polarizability in open ensemble simulations of aqueous nanoconfinements under electric field.

D. Bratko, A. Luzar, F. Moučka, 2019, The Journal of chemical physics.

Electrolyte pore/solution partitioning by expanded grand canonical ensemble Monte Carlo simulation.

D. Bratko, A. Luzar, F. Moučka, 2015, The Journal of chemical physics.

Molecular simulation of aqueous electrolyte solubility. 3. Alkali-halide salts and their mixtures in water and in hydrochloric acid.

M. Lísal, F. Moučka, W. Smith, 2012, The journal of physical chemistry. B.

Molecular Dynamics of Graphene–Electrolyte Interface: Interfacial Solution Structure and Molecular Diffusion

M. Lísal, F. Moučka, J. Dočkal, 2019, The Journal of Physical Chemistry C.

Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.

Ivo Nezbeda, Filip Moučka, I. Nezbeda, 2015, Journal of chemical theory and computation.

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

Ivo Nezbeda, Filip Moučka, I. Nezbeda, 2013, The Journal of chemical physics.

Vapor-liquid equilibrium and polarization behavior of the GCP water model: Gaussian charge-on-spring versus dipole self-consistent field approaches to induced polarization.

L. Vlček, I. Nezbeda, A. Chialvo, 2015, The journal of physical chemistry. B.

Palatini Variation in Generalized Geometry and String Effective Actions

F. Moučka, B. Jurčo, Jan Vysoký, 2022, SSRN Electronic Journal.

Detection and characterization of structural changes in the hard-disk fluid under freezing and melting conditions.

Ivo Nezbeda, I. Nezbeda, F. Moučka, 2005, Physical review letters.

Molecular simulations of alkali metal halide hydrates

M. Lísal, F. Moučka, Pavlína Matysová, 2023, Journal of Molecular Liquids.

A general hydrogen bonding definition based on three-dimensional spatial distribution functions and its extension to quantitative structural analysis of solutions and general intermolecular bonds

M. Lísal, M. Svoboda, F. Moučka, 2019, Journal of Molecular Liquids.

Modelling aqueous solubility of sodium chloride in clays at thermodynamic conditions of hydraulic fracturing by molecular simulations.

M. Lísal, M. Svoboda, F. Moučka, 2017, Physical chemistry chemical physics : PCCP.

Aqueous electrolyte surfaces in strong electric fields: molecular insight into nanoscale jets and bridges

I. Nezbeda, F. Moučka, J. Jirsák, 2015 .

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.

Ivo Nezbeda, Filip Moučka, I. Nezbeda, 2013, Journal of chemical theory and computation.

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

Ivo Nezbeda, Filip Moučka, I. Nezbeda, 2013, The Journal of chemical physics.

Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential, and their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility.

M. Lísal, F. Moučka, J. Dočkal, 2020, Journal of chemical theory and computation.

Thermodynamics of supersaturated steam: Molecular simulation results.

I. Nezbeda, F. Moučka, Filip Moučka, 2016, The Journal of chemical physics.

Computationally efficient Monte Carlo simulations for polarisable models: multi-particle move method for water and aqueous electrolytes

I. Nezbeda, F. Moučka, W. Smith, 2013 .

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

M. Lísal, J. Kolafa, F. Moučka, 2018, The Journal of chemical physics.

Structure of supercooled water: Polarizable BK3 model versus non-polarizable models

I. Nezbeda, F. Moučka, J. Škvára, 2018, Journal of Molecular Liquids.

The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations

Ivo Nezbeda, Filip Moučka, I. Nezbeda, 2010 .

Water–methanol mixtures with non-Lorentz–Berthelot combining rules: A feasibility study

I. Nezbeda, F. Moučka, 2011 .

Handling Electrostatic Interactions in Molecular Simulations: A Systematic Study

J. Kolafa, I. Nezbeda, F. Moučka, 2008 .