Research articles

DFT is widely used to study catalytic processes but its accuracy is debated. This paper shows major variations in DFT outcome for a simple model of iron-catalyzed ammonia synthesis benchmarked against experimental and high-level quantum mechanical data.

Decoquinate is a drug used in veterinary practice, which displays antimalarial activity in vitro but has poor bioavailability. Here, the authors convert decoquinate into more soluble amide and carbamate derivatives and assess their efficacy against tuberculosis bacteria and apicomplexan parasites.

Doubly aromatic systems composed of two independent, circularly delocalised orbitals have long been predicted but are poorly explored experimentally. Here double aromaticity arising from independent σ and π orbitals is experimentally demonstrated in the hexakis(phenylselenyl)benzene dication.

Indirect control over the phase transition of luminogens by other stimuli-responsive materials in blends is challenging. Here, the authors report the self-assembly of photoresponsive solid and a mechanochromic luminescent materials, demonstrating a light-induced liberation of the sequestered luminophores.

Single-molecule studies of fast-folding proteins can reveal key mechanisms of folding. Here atomic force microscopy studies of single gpW proteins reveals an energetic barrier to folding induced by the low external force of 3–10 pN applied by the microscope.

Nucleation is a ubiquitous process, but key kinetic parameters governing the rate of nucleation can be difficult to measure. Here a combination of in situ GISAXS and ex situ AFM measurements allows experimental determination of the activation energy and pre-exponential kinetic factor for heterogeneous CaCO₃ nucleation on quartz.

The hydrophobicity of nanomaterials can strongly influence their behaviour and particularly their interaction with biological systems, but quantifying this in solution can be difficult. Here the surface hydrophobicity of nanoparticles in solution is quantitatively measured by analysing the kinetics of binding to engineered collectors.

Cationic species are implicated in many catalytic processes, but can be hard to detect owing to their low abundance and short lifetimes. Here a model micro catalytic reactor is integrated directly to the ion inlet of an  Orbitrap mass spectrometer, allowing direct detection of hundreds of cationic species in the catalytic dehydration of short-chain alcohols

Iron-based oxides are promising oxygen carriers for thermochemical syngas production, but can be prone to deactivation during the reaction. Here an iron-based catalyst is shown to transform reversibly between perovskite and core–shell structures during methane-to-syngas conversion, accounting for its high stability toward coke deposition.

Silicon cages encapsulating group 5 elements have been proposed to exhibit ‘superatomic’ behavior, but this has not been quantitatively explored. Here the oxidation kinetics of a series of group 5 M@Si₁₆ cages is shown to exhibit periodic trends analogous to those seen in the periodic table.

The alignment of dyes within liquid crystals has significant consequences for their applications in microscopy and LCDs. Here the negative fluorescence anisotropy of a series of phosphole oxide-based dyes in liquid crystals is rationalised by theoretical analysis of their structures.

Conductive organic materials have promising potential applications in molecular electronics, but a limit range of conductive organic structures are known. Here a series of trioxotriangulenes and their mixed-valence salts are characterized; one mixed-valence salt exhibits conductivity of 125 S cm⁻¹ at room temperature.

Nucleation of quartz can take years under ambient conditions, and the harsh conditions needed to achieve faster nucleation on a useful timescale preclude formation of nanocrystalline phases. Here quartz nanoparticles are nucleated from microemulsions; subsequent refinement under mild hydrothermal conditions yields nanocrystalline quartz within days.

Electrochemistry can offer deep insight into chemical reaction mechanisms, but is typically carried out in the liquid or solid phases. Here a proof-of-principle study of gas-phase cyclic voltammetry electrochemically resolves the fragmentation products of eight amino acids.

Phenol and cyclohexenone can interconvert by controlled palladium-catalyzed hydrogenation or oxidation, allowing N-functionalization of amines. Here this is applied to amino acids and small peptides, allowing a range of challenging substrates to be N-arylated using cyclohexenone or N-alkylated using phenol.

Obtaining dynamic information on atmospheric aerosol particle size and morphology is typically challenging. Here, the authors introduce holographic imaging of unsupported aerosol particles in air that are spatially confined by optical traps, allowing contact free observation over multiple timescales.

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.