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List of works by Martin Lísal

A coarse-grain force field for RDX: Density dependent and energy conserving

scientific article published on 01 March 2016

Adsorption and Diffusion of C1 to C4 Alkanes in Dual-Porosity Zeolites by Molecular Simulations

scientific article published on 9 July 2017

Adsorption of amphiphilic graft copolymers in solvents selective for the grafts on a lyophobic surface: a coarse-grained simulation study

scientific article published on 15 February 2018

Air-liquid interfaces of imidazolium-based [TF2N-] ionic liquids: insight from molecular dynamics simulations

scientific article published on 21 February 2012

Alignment of lamellar diblock copolymer phases under shear: insight from dissipative particle dynamics simulations

scientific article published on 22 March 2007

An enhanced entangled polymer model for dissipative particle dynamics

scientific article published on 01 April 2012

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

scientific article published on 01 June 2018

Chemical reaction equilibrium in nanoporous materials: NO dimerization reaction in carbon slit nanopores

scientific article published on 01 February 2006

Coarse-Grain Model Simulations of Nonequilibrium Dynamics in Heterogeneous Materials

scientific article published on 9 June 2014

Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations

scientific article published on 01 June 2018

Density functional study of chemical reaction equilibrium for dimerization reactions in slit and cylindrical nanopores

scientific article published on 01 April 2009

Direct Monte Carlo simulation methods for nonreacting and reacting systems at fixed total internal energy or enthalpy

scientific article published on 18 July 2002

Dissipative particle dynamics at isothermal, isobaric, isoenergetic, and isoenthalpic conditions using Shardlow-like splitting algorithms

scientific article published in November 2011

Dissipative particle dynamics with reactions: Application to RDX decomposition

scientific article published on 01 September 2019

Dual control cell reaction ensemble molecular dynamics: a method for simulations of reactions and adsorption in porous materials

scientific article published on 01 September 2004

Flow and aggregation of rod-like proteins in slit and cylindrical pores coated with polymer brushes: an insight from dissipative particle dynamics

scientific article

Free-energy calculations using classical molecular simulation: application to the determination of the melting point and chemical potential of a flexible RDX model

scientific article published on 01 March 2016

Generalised dissipative particle dynamics with energy conservation: density- and temperature-dependent potentials

scientific article published on 06 November 2019

Generalized Energy-Conserving Dissipative Particle Dynamics with Reactions

scientific article published on 16 March 2022

Highly grafted polystyrene/polyvinylpyridine polymer gold nanoparticles in a good solvent: effects of chain length and composition

scientific article published on 16 March 2016

Mesoscale simulation of polymer reaction equilibrium: Combining dissipative particle dynamics with reaction ensemble Monte Carlo. II. Supramolecular diblock copolymers

scientific article published in March 2009

Mesoscale simulation of polymer reaction equilibrium: combining dissipative particle dynamics with reaction ensemble Monte Carlo. I. Polydispersed polymer systems

scientific article published in October 2006

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

scientific article published on 14 June 2017

Molecular dynamics simulations of n-hexane at 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide interface

scientific article published on 01 July 2013

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

scientific article

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

scientific article

Molecular simulations of aqueous electrolyte solubility: 1. The expanded-ensemble osmotic molecular dynamics method for the solution phase

scientific article published in July 2005

Morphology and molecular bridging in comb- and star-shaped diblock copolymers.

scientific article published in November 2014

Ontology-based semantic interoperability on the Virtual Materials Marketplace

scientific article published in proceedings of the iswc 2020 demos and industry tracks: from novel ideas to industrial practice

Reaction ensemble molecular dynamics: direct simulation of the dynamic equilibrium properties of chemically reacting mixtures

scientific article published on 15 December 2004

Self-assembly of lamellar- and cylinder-forming diblock copolymers in planar slits: insight from dissipative particle dynamics simulations

scientific article published on 01 September 2010

Self-assembly of symmetric diblock copolymers in planar slits with and without nanopatterns: insight from dissipative particle dynamics simulations

scientific article published on 01 March 2010

Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and moleculardynamics simulations

scientific article

Surface structure of imidazolium-based ionic liquids: Quantitative comparison between simulations and high-resolution RBS measurements.

scientific article published in March 2016

The electrostatic co-assembly in non-stoichiometric aqueous mixtures of copolymers composed of one neutral water-soluble and one polyelectrolyte (either positively or negatively charged) block: a dissipative particle dynamics study.

scientific article published on 2 June 2016

The liquid surface of chiral ionic liquids as seen from molecular dynamics simulations combined with intrinsic analysis.

scientific article published in December 2013

The self-assembly of copolymers with one hydrophobic and one polyelectrolyte block in aqueous media: a dissipative particle dynamics study

scientific article published on 2 June 2016

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

scientific article published on 10 October 2011

Wetting properties of molecularly rough surfaces

scientific article published on 01 September 2015

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