cff-version: 1.2.0
abstract: "<p>This dataset contains sample simulation input files to run Monte Carlo simulations of MDEAH+ and HCO3- ions in pure water. These files can be used to compute the excess chemical potential of MDEAH+ and HCO3- ions in pure water using thermodynamic integration. Excess chemical potential is a crucial property in calculating reaction equilibrium constants. Please check the main publication for more details. The files can also be used to compute the density of pure water.</p>"
authors:
  - family-names: Polat
    given-names: Mert
    orcid: "https://orcid.org/0000-0003-0494-4829"
  - family-names: de Meyer
    given-names: Frederick
  - family-names: Houriez
    given-names: Celine
  - family-names: Moultos
    given-names: Othonas A.
  - family-names: Vlugt
    given-names: Thijs J.H.
    orcid: "https://orcid.org/0000-0003-3059-8712"
title: "Sample simulation files for: &#34;Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software&#34;"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/f30869d9-1300-4dae-aed8-da8992da6976.v1
license: CC0
date-released: 2023-08-17