Published March 15, 2021 | Version v1
Dataset Open

Dataset for "Charting the Complete Thermodynamic Landscape of Gas Adsorption for a Responsive Metal–Organic Framework"

Authors/Creators

  • 1. Center for Molecular Modeling, Ghent University
  • 2. Stratingh Institute for Chemistry, Faculty of Mathematics and Natural Sciences, University of Groningen
  • 3. Department of Inorganic Chemistry, Technische Universität Dresden

Description

Supporting data for: “Charting the complete thermodynamic landscape of gas adsorption for a responsive metal-organic framework”, R. Goeminne, S. Krause, S. Kaskel, T. Verstraelen and J. D Evans, 2021, J. Am. Chem. Soc., DOI: 10.1021/jacs.1c00522

Contents of repository 

  •  Input files for the Hybrid GCMC simulations
  • Osmotic potential energy surfaces from the Hybrid GCMC simulations

Files

results.zip

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