- Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble
- Input data supporting: Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands
- Kirkwood–Buff integrals of finite systems: geometric functions w(x)
- Monte Carlo Simulation Code to Perform Simulations in the combined Reaction and Gibbs Ensemble
- Sample files for "Thermodynamic and Transport Properties of H2/H2O/NaB(OH)4 Mixtures Using the Delft Force Field (DFF/B(OH)4–)"
- Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
- Sample simulation files for "Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study"
- Sample simulation files for "A New Force Field for OH⁻ for Computing Thermodynamic and Transport Properties of H₂ and O₂ in Aqueous NaOH and KOH Solutions"
- Sample simulation files for "Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide"
- Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'
- Sample simulation files for "Interfacial Tensions, Solubilities, and Transport Properties of the H₂/H₂O/NaCl System: A Molecular Simulation Study"
- Sample simulation files underlying the publication: Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property
- Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities."
- Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".
- Software from the book: Introduction to Molecular Simulation and Statistical Thermodynamics