Tags: Computational

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  1. Computational Characterization of Disordered Metal-Organic Frameworks

    29 May 2019 | Contributor(s):: Han, Rebecca

    Advisors: David S Sholl, Ryan P Lively, Krista S Walton, Angus P Wilkinson, Sankar NairMetal-organic frameworks (MOFs) are a class of crystalline nanoporous adsorbents with numerous applications due to their highly tunable physical and chemical properties. However, MOFs are limited by their...

  2. Computational characterization of zeolite porous networks: an automated approach

    Has program on website called zeomics that can be used to characterize such properties as limiting pore diameter etc… Zeomics_tool_analyzes_zeolite_pore_width_limiting_pore_diameter_etc.pdf...