Research articles

The successful prediction of drug-like structures by scaffold hopping can be limited by the structural complexity of natural products. Here, a molecular descriptor which captures partial charge, atom density distributions, and molecular shape is used to predict novel active compounds which are simpler than the original natural products.

Carbon materials, in particular graphene-like materials, are well studied as electrochemical phenol sensors. Here, the authors fabricate nanodiamond and amorphous nanocarbon-modified electrodes and assess their sensitivity and durability for phenol compound sensing applications.

Thermochemical reduction of silica by molten salts is known to yield promising microstructured silica energy materials. Here a combined experimental and computational study suggests a mechanism for low temperature thermochemical reduction of silica by molten aluminum chloride.

Partial oxidation of methane is an efficient route to syngas, and would benefit from base metal catalysts which operate below 650 °C. Here, the authors demonstrate that modification of a zeolite-supported cobalt catalyst with trace rhodium improves both catalyst activity and durability under such conditions.

Ring-opening polymerisation of amino acid N-carboxyanhydrides is an established route to polypeptides, but controlling the product distribution can require careful optimisation. Here, simple variation of the choice of initiator provides a general route to linear or cyclic polypeptides and under mild conditions.

Carbonylation of alkyl bromides can be limited by competing beta-hydride elimination or nucleophilic substitution, hence few methods are available. Here a combination of copper and iron catalyzes the alkoxycarbonylation of unactivated bromides, providing efficient access to a range of primary, secondary, and tertiary alkyl esters.

Combining chiral monomers can enhance chiroptical properties, but there are few principles to guide design. Here a combined experimental and computational study suggests rational principles for the design of double hexahelicenes with improved chiroptical responses in circular dichroism and circularly polarized luminescence.

Studying the early stages of aerosol formation is a challenge in physical and environmental chemistry. Here photoelectron spectroscopy, quantum chemical calculations, and molecular dynamics simulations quantify how specific functional group interactions stabilize clusters of bisulfate anions and organic molecules.

Lead carbonate is found in historical pigments used in paint and cosmetics since antiquity, but radiocarbon dating of inorganic materials is uncommon. Here ancient Egyptian and Greek cosmetics are radiocarbon dated based on their lead carbonate content, allowing synthetic and artificial pigments to be distinguished.

Insulin and related heterodimeric peptides are challenging synthetic targets, and are commonly made using biomimetic N-to-C chemical linkers which can take two steps to remove. Here a symmetrical N-to-N linker is used to efficiently obtain six different peptides, with the linker removed in one chemical step.

The insertion of membrane proteins into synthetic membranes is a challenging task that can require considerable optimization. Here design of experiments is used to efficiently identify conditions for reconstitution of a proteorhodopsin-green fluorescent protein fusion protein into liposome and polymersome membranes.

The diffusion of surfactant micelles can be arrested by sufficiently increasing their concentration, but arresting diffusion in dilute solutions is challenging. Here the authors report the formation of dynamically arrested, disordered surfactant micelles at room temperature in a mixture of sugar and urea.

Hydrogenation of biomass-derived molecules offers a promising route to sustainable chemical precursors, but achieving high selectivity is challenging. Here the siloxane-mediated hydrogenation of furfural is optimised for selectivity towards four different value-added products.

Molecular conductivity, the quantum flow of electrons through a molecule, is typically overpredicted by theoretical methods to date. Here, the authors report a current-constrained, electronic structure-based method improving on existing techniques for calculating conductance by up to two orders of magnitude.

The origins of life likely involved abiotic combinatorial polymer synthesis but the characterisation of such mixtures is challenging. Here the authors show that large libraries of linear and cyclic oligomers spontaneously form from α-hydroxy acids under mild conditions which may be relevant to prebiotic synthesis.

Palladium can catalyse both the reductive carbonylation of aryl halides to aldehydes, and the reductive amination of benzaldehydes with amines. Here the authors describe a tandem reductive carbonylation/reductive amination using carbon monoxide as the carbonyl source, constituting aminomethylation of aryl halides

Extraction of water from air is a promising way to secure fresh water supplies in remote, arid regions. Here a composite material consisting of calcium chloride incorporated into alginate-derived beads is described, and shown to reversibly absorb 660 kg of water per cubic meter of material from the air.

Photoluminescence has important applications, but enhancing room-temperature phosphorescence by organic molecules is challenging. Here, the authors use heavy-atom gases as an external trigger for reversible enhancement of room-temperature phosphorescence in emitters bound in metal-organic frameworks.

Small-molecule metabolites can form amyloid fibrils associated with human disease, similar to those formed by proteins. Here the authors show that generic polyphenol inhibitors of protein amyloid formation also inhibit the aggregation of metabolite fibrils and reduce their cytotoxicity.

Silicon is a promising anode material owing to its high theoretical capacity, but can be unstable over charge/discharge cycles owing to a large volume change during cycling. Here, the authors report improved stability (>99.8% efficiency over 100 cycles) using porous silicon films with inorganic solid electrolyte.