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A porous organic-cage molecule is shown to exhibit unprecedented performance for the separation of rare gases, with selectivity arising from a precise size match between the rare gas and the organic-cage cavity.

The microporous polymer membranes with the introduction of hydrophilic functional groups achieve high selectivity for monovalent/divalent ion separation in electrodialysis processes, providing an alternative approach to lithium extraction with easy scale-up.

Determining what guest can effectively bind in a host, or the reverse, is a central challenge in chemistry. To address this, an electron-density-based transformer method of generating and optimizing host–guest binders is proposed, applied to two different host systems and validated by experiment.

Aqueous organic redox flow batteries are promising for grid-scale energy storage, although their practical application is still limited. Here, the authors report highly ion-conductive and selective polymer membranes, which boost the battery’s efficiency and stability, offering cost-effective electricity storage.

The properties of chiral conjugated molecules, such as the absorption and/or emission of circularly polarized light or electron transport, are highly anisotropic. Now it has been shown that templating layers can control the orientation and anisotropic properties of small chiral molecules in bulk thin films useful for a range of emerging technologies.

A computationally guided approach was used to predict the hierarchical assembly of four trigonal-shaped organic cage compounds into a more symmetric, higher-order, tetrahedral-shaped ‘cage of cages’ that crystallizes into a porous superstructure.

A method for design of polymer membranes uses strategically placed pendant groups with specific hydrophobicity to precisely tailor hydrated pore size, with applications in ion-conducting membranes for redox flow batteries.

Thermal fractionation of petroleum consumes large amounts of energy. Here stable microporous polymers are synthesized using click chemistry, which have similar performance to commercial polyimides for the fractionation of light crude oils and successful application to heavy feeds under realistic conditions.

The structures of amorphous MOFs are challenging to characterise. Here the authors use electron microscopy and pair distribution function methods, coupled with a polymerisation-based algorithm to determine the atomic structure of Fe-BTC, demonstrating the power of this computational approach.

Structural disorder in materials is challenging to characterise. Here, the authors use multivariate analysis of atomic pair distribution functions to study structural collapse and melting of metal–organic frameworks, revealing powerful mechanistic and kinetic insight.

Reimagining the training of the next generation of chemists in the era of digital chemistry, automation, robotics and artificial intelligence.

Organic molecular crystals with guest-occupied cavities are often observed, but the cavities tend to collapse when the guests are removed. Now, the porous domain of a crystalline solvate has been stabilized by formation of a cocrystal with a second molecule whose size and shape matches those of the unstable voids.

A crystalline porous organic cage molecule is shown to have exceptional specificity for separating different structural isomers of C9 aromatics. Uniquely, this solid-state specificity is preconfigured in the discrete molecular building block, which shows an analogous specificity in solution. Both solution and solid-state behaviours can be understood by molecular dynamics simulations.

Ion-selective membranes are widely used for water purification and electrochemical energy devices but designing their pore architectures is challenging. Membranes with narrow channels and hydrophilic functionality are shown to exhibit salt ions transport and selectivity towards small organic molecules.

Here it is shown how ultrathin and microporous polymer membranes, fabricated using sterically contorted monomers, can achieve enhanced performance for solvent-based separations.

Computation is proving to be a powerful tool to guide the design of supramolecular cages. Here the authors use an evolutionary algorithm to find potential fullerene encapsulants within the chemical space of porous organic cages.

The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.