Cage compounds offer unique binding pockets similar to enzyme-binding sites, which can
be customized in terms of size, shape, and functional groups to point toward the cavity and …

We describe the a priori computational prediction and realization of multi‐component cage
pots, starting with molecular predictions based on candidate precursors through to crystal …

Abstract Energy–structure–function (ESF) maps can aid the targeted discovery of porous
molecular crystals by predicting the stable crystalline arrangements along with their …

How molecules pack has vital ramifications for their applications as functional molecular
materials. Small changes in a molecule's functionality can lead to large, non-intuitive …

The assembly of complex molecules, such as organic cages, can be achieved through
supramolecular and dynamic covalent strategies. Their use in a range of applications has …

Porous molecular materials based on imine cages are prototyped for applications such as
gas separations, water purification and others. Among tens of imine cages that have been …

The discovery of new compounds and materials has a fundamental impact on industrial and
economic development. The discovery process is increasingly supported by computational …

The emerging advanced porous materials, eg extended framework materials and porous
molecular materials, offer an unprecedented level of control of their structure and function …

Recent interest has been driven by the deliberate synthesis of porous materials, including
several families of materials such as coordination polymers, 3, 4 Metal–Organic Frameworks …

Crystalline porous solids based on molecules with intrinsic porosities are a diverse group of
materials that have been investigated in the context of adsorption-based separations and …