@article{01JHFSG555C7YJHH3MMW44WDTA,
  abstract     = {{Reticular materials rely on a unique building concept where inorganic and organic building units are stitched together giving access to an almost limitless number of structured ordered porous materials. Given the versatility of chemical elements, underlying nets, and topologies, reticular materials provide a unique platform to design materials for timely technological applications. Reticular materials have now found their way in important societal applications, like carbon capture to address climate change, water harvesting to extract atmospheric moisture in arid environments, and clean energy applications. Combining predictions from computational materials chemistry with advanced experimental characterization and synthesis procedures unlocks a design strategy to synthesize new materials with the desired properties and functions. Within this review, the current status of modeling reticular materials is addressed and supplemented with topical examples highlighting the necessity of advanced molecular modeling to design materials for technological applications. This review is structured as a templated molecular modeling study starting from the molecular structure of a realistic material towards the prediction of properties and functions of the materials. At the end, the authors provide their perspective on the past, present of future in modeling reticular materials and formulate open challenges to inspire future model and method developments.}},
  articleno    = {{2412005}},
  author       = {{Temmerman, Wim and Goeminne, Ruben and Singh Rawat, Kuber and Van Speybroeck, Veronique}},
  issn         = {{0935-9648}},
  journal      = {{ADVANCED MATERIALS}},
  keywords     = {{computational modeling,free energy,molecular simulation,potential energy surface,reticular materials,structural models,METAL-ORGANIC FRAMEWORKS,GENERALIZED GRADIENT APPROXIMATION,PHOTOCATALYTIC HYDROGEN-PRODUCTION,DENSITY-FUNCTIONAL APPROXIMATIONS,QUANTUM-CHEMICAL CHARACTERIZATION,MACHINE LEARNING POTENTIALS,NEGATIVE THERMAL-EXPANSION,SEMICONDUCTOR BAND-GAPS,MONTE-CARLO-SIMULATION,UNIVERSAL FORCE-FIELD}},
  language     = {{eng}},
  number       = {{52}},
  pages        = {{48}},
  title        = {{Computational modeling of reticular materials : the past, the present, and the future}},
  url          = {{http://doi.org/10.1002/adma.202412005}},
  volume       = {{37}},
  year         = {{2025}},
}

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