Molecular Simulation of Reaction and Adsorption in Nanochemical Devices: Increase of Reaction Conversion by Separation of a Product from the Reaction Mixture. - William R. Smith; Martin Lísal (ICCSA (2), 2004)

Effects of Confinement on Chemical Reaction Equilibrium in Nanoporous Materials. - William R. Smith; Martin Lísal; John K. Brennan (ICCSA (5), 2006)

Parallel implementation of isothermal and isoenergetic Dissipative Particle Dynamics using Shardlow-like splitting algorithms. - James P. Larentzos; John K. Brennan; Joshua D. Moore; Martin Lísal; William D. Mattson (Comput. Phys. Commun., 2014)

Ontology-based semantic interoperability on the Virtual Materials Marketplace. - Martin Thomas Horsch; Silvia Chiacchiera; Michael A. Seaton; Ilian T. Todorov; Ralf Kunze; Georg Summer; Andreas Fiseni; Barbara Andreon; Andrea Scotto di Minico; Esteban Bayro Kaiser; Gajanan Kanagalingam; Simon Stephan; et al. (ISWC (Demos/Industry), 2020)

Ontologies for the Virtual Materials Marketplace. - Martin Thomas Horsch; Silvia Chiacchiera; Michael A. Seaton; Ilian T. Todorov; Karel Sindelka; Martin Lísal; Barbara Andreon; Esteban Bayro Kaiser; Gabriele Mogni; Gerhard Goldbeck; Ralf Kunze; Georg Summer; et al. (Künstliche Intell., 2020)

Development of an automated reliable method to compute transport properties from DPD equilibrium simulations: Application to simple fluids. - N. Lauriello; Gianluca Boccardo; Daniele L. Marchisio; Martin Lísal; Antonio Buffo (Comput. Phys. Commun., 2023)