Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

The reticular chemistry of metal–organic frameworks (MOFs) allows for the generation of an almost boundless number of materials some of which can be a substitute for the traditionally used porous materials in various fields including gas storage and separation, catalysis, drug storage and delivery. The number of MOFs and their potential applications are growing so quickly that, when novel MOFs are synthesized, testing them for all possible applications is not practical. High-throughput computational screening approaches based on molecular simulations of materials have been widely used to investigate MOFs and identify the optimal MOFs for a specific application. Despite the growing computational resources,…

• EC
  European Commission

  Awards: 756489-COSMOS, ERC-2017, 756489