This special issue of the Journal presents papers authored by RACI award winners from 2017 to 2019.

Popularity does not imply accuracy! Density functional theory is a confusing field for many users and this account provides them with a succinct overview and recommendations.

Using theoretical modelling alongside experiments we explored the effects of mutations and environment on the structure and aggregation propensity of several types of amyloidogenic peptides and proteins by a variety of computational approaches.

This essay is an autobiographical survey of exciting and potentially fulminating chemistry in the author’s laboratories since 1955 – all involving the elements nitrogen or sulfur or both. The graphic illustrates the ignition of the Zn+S rocket propellant.

Nanoparticle delivery systems have significant potential to improve the delivery of many therapeutics. However, they are limited by their ability to effectively migrate through the roadblocks inherent within a biological system. In this account, we discuss how nanoparticle structure can be tuned to better understand nanoparticle biological interactions, specifically cell targeting and trafficking within a cell.

A combination of X-ray diffraction and transmission electron microscopy is used to illustrate that alkali ions are unlikely to substitute into the Li(Ni_0.33Mn_0.33Co_0.33)O₂ crystal structure. They appear to reside inhomogeneously on the surface and this in turn is likely to be the cause of the differences in electrochemical performance.

This work obtains highly accurate tautomerization energies for the guanine tautomers via the W1-F12 thermochemical protocol and uses these reference data to evaluate the performance of computationally economical standard and composite ab initio methods.

A new class of reaction between N-heterocyclic carbenes (NHCs) and alkyl halides has been discovered. The reaction of 1,2-diiodoethane and NHCs unexpectedly generated a 2-iodoimidazolium salt and ethylene gas. Theoretical investigation has determined halogen bonding as the source of this novel interaction.

Specific detection of proteins can be achieved by using a complex of aptamer and cationic aggregation-induced emission fluorogen.

The UV-light photoinitiator Irgacure 2959 can be red-shifted to the visible region while improving its efficiency through complexation with Mg²⁺. These effects are compared with other strategies for modifying photochemistry, including changing the amount of conjugation in the molecule and the application of an internal electric field through inclusion of a remote charged functional group.

Using Faraday pail measurements, we show that PDMS, PTFE, and PVC samples acquire a negative charge when rubbed against dry ice, whereas PMMA, glass, and nylon surfaces become positive. We therefore suggest the position of dry-ice CO₂ in the triboelectric series to be close to that of materials with stable cations and unstable anions, possibly locating it between PMMA and PVC.

The glass transition behaviour, membrane permeability, and ice recrystallization inhibition (IRI) activity of a series of eight n-octyl (thio)glycosides were evaluated. From this study, n-octyl b-d-glucopyranoside (2β) was revealed to possess favourable T_g values and membrane permeability against THP-1 leukaemia cells, thus representing a promising candidate for further biophysical and cryopreservation studies.

Bioluminescence-based detection of adenosine triphosphate (ATP) is used in a wide range of applications to answer important biological questions. In this focus article, an overview of the ATP bioluminescence reaction mechanism is described, followed by a discussion of the different types of kits available for research and recent research advances utilising ATP bioluminescence.

This focus article highlights recent, notable applications of the Zhdankin reagent in organic synthesis. Azidotrifluoromethoxylations, aminoazidations, and C–H azidations are discussed. In addition, safer alternatives to the Zhdankin reagent that provide comparable reactivity are presented.