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Keywords:

  • adsorption;
  • carbon dioxide;
  • microporous materials;
  • virtual screening;
  • zeolites
Thumbnail image of graphical abstract

Crystalline porous materials can be exploited in many applications. Discovery of materials with optimum adsorption properties typically involves expensive brute-force characterization of large sets of materials. An alternative approach based on similarity searching that enables discovery of materials with optimum adsorption for CO2 and other molecules at a fraction of the cost of brute-force characterization is demonstrated.