Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations

11 Jan 2019 Kapil Venkat Wieme Jelle Vandenbrande Steven Lamaire Aran Van Speybroeck Veronique Ceriotti Michele

Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a considerable challenge to atomistic modeling, especially when also considering the presence of guest molecules... (read more)

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  • MATERIALS SCIENCE
  • CHEMICAL PHYSICS