Atomistic theoretical models for nanoporous hybrid materials

In this contribution, available atomistic theoretical models for the new class of functional porous hybrid materials are critically overviewed. These hybrid materials (including covalent- and metal–organic frameworks, COFs and MOFs) are characterized by organic linkers, allowing for conformational flexibility and connecting nodes formed by a wide variety of elements and coordination modes. The flexibility and variability of these porous materials represent one of their potentials for application, but also afford that theoretical methods, tailored for more traditional materials like zeolites, need to be extended or modified. The current status of both periodic and non-periodic quantum mechanic, as well as molecular mechanic models are considered, focusing on the peculiarities of an application on hybrid frameworks. Atomistic models are used for structural prediction, computation of materials properties and in particular for the modeling of host–guest interactions.