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Chemists are able to prepare a wide variety of metal–organic frameworks by connecting together inorganic and organic building blocks of all sorts of shapes and properties. Now, a large-scale computational screening approach that simulates thousands of hypothetical MOFs from previously synthesized ones can help identify just which materials should be pursued.

As part of the first anniversary issue of Nature Chemical Engineering, we present a collection of opinions from 40 researchers within the field on what they think are the most exciting opportunities that lie ahead for their respective topics.

The emergence of thousands of metal–organic frameworks (MOFs) has created the challenge of finding promising structures for particular applications. Here, the authors present a tool for computer-aided material discovery where a large number of MOFs are screened, with the top-ranked structure synthesized for oxygen storage applications.

Molecules of heavy water contain the deuterium isotope of hydrogen and have been impossible to separate from ordinary water. Nanoporous materials with flexible apertures in their structures point the way to a solution.

The development of materials for efficient hydrogen storage is desirable. Now, hydrogen-bonded organic frameworks exhibiting both high volumetric and gravimetric hydrogen storage capacities have been synthesized; hydrogen-bonding interactions are key to guide the catenation of the structure, effectively minimizing the surface area loss in the supramolecular crystals.

Reticular frameworks are crystalline porous materials with desirable properties such as gas separation, but their large design space presents a challenge. An automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder can efficiently explore this space.

Metal ions and organic linkers have been assembled into a wide variety of metal–organic frameworks, but tailoring the properties of these materials for specific applications by designing them from first principles has proved difficult. Now, a highly porous MOF that was first identified through computational studies has been prepared and found to exhibit excellent gas-uptake.

A porous metal–organic framework with ultrawide channels and excellent chemical stability is now shown to be highly efficacious for the catalytic decomposition of chemical warfare agents containing phosphate ester bonds.

As metal–organic frameworks move towards practical application, data for an expanded range of physical properties are needed. Molecular-level modelling and data science can play an important role.

The gas adsorption capacity and selectivity in zeolite molecular sieves can be regulated by an external electric field through the electric field-induced cation relocation and framework expansion.

Using self-assembly to generate hydrogen-bonded organic networks is an underexplored method when preparing functional framework materials. Now, taking cue from DNA, bio-inspired G-quadruplexes are used as both intrinsic electron donors and hydrogen-bonding linkers to assemble rylene diimide acceptors. The resulting rectangular grids form layered crystalline frameworks, in which photoexcitation produces long-lived mobile charge carriers.

Developing computational tools to study the phase behaviour of adsorbate molecules in complex pore architectures can greatly facilitate our understanding of phase transitions and phase equilibria in porous materials. Here, molecular simulations are used to study the hysteresis and phase equilibria of n-alkane adsorbate molecules in a metal–organic framework with both micropores and mesopores, and simulations in the canonical ensemble with Widom insertions are shown to be a powerful complementary approach to grand canonical Monte Carlo simulations.

Metal–organic frameworks (MOFs) are porous materials that may find application in numerous energy settings, such as carbon capture and hydrogen-storage technologies. Here, the authors review predictive computational design and discovery of MOFs for separation and storage of energy-relevant gases.