Despite its significance in understanding the molecular dynamics underlying Alzheimer’s disease, proton transfer between histidine residues in Aβ-40 remain insufficiently explored due to the complexity of solvent effects and the computational challenges of large-scale simulations. Here, the authors present fully quantum mechanical molecular dynamics (QM-MD) simulations coupled with metadynamics (MTD) to investigate tautomerization in an aqueous environment, showing that water molecules stabilize specific tautomeric forms, and identifying a barrier of approximately 3.51 kcal/mol for the tautomerization reaction.

Understanding amino acid aqueous solubility and hygroscopicity is important for examining their interaction with water vapour and their role in regulating the atmosphere-biosphere nutrient cycle, however, water uptake modelling studies remain scarce. Here, the authors apply the COSMOtherm program, based on the conductor-like screening model for real solvents (COSMO-RS), to study a group of amino acids and their mixtures with inorganic salts, reporting property calculations of amino acids, as well as cloud droplet activation curves.

Late-stage C–H chlorination and bromination are crucial for enhancing drug properties by modulating biological activity and stability. Here, the authors present a radical-mediated protocol using HCl or HBr, NaNO₂, and blue light, achieving efficient halogenation of quinones and (hetero)arenes under mild and scalable conditions under continuous-flow operation.

Elucidating the structures of individual lignin molecules in heterogeneous mixtures remains a significant analytical challenge. Here, the authors employ NMR and MALDI-TOF MSⁿ to precisely discern inter-unit linkages in the lignin molecules, unveiling a structural progression map which elucidates chemical features of individual oligomers in milled wood lignin and synthetic lignin.

Defect engineering has emerged as a promising approach to enhancing the carrier concentration of piezocatalytic materials, however, introducing defects can negatively affect piezoelectric performance by increasing charge screening and reducing domain wall mobility. Here, the authors show that using an external electric field to rearrange oxygen defect dipoles leads to a high carrier concentration while simultaneously improving both piezoelectric and piezocatalytic properties.

Achieving pressure-induced transformation of light-element molecular compounds into polymeric solids that survive under ambient conditions remains a major challenge. Here, the authors use ab initio calculations to demonstrate that compressing a CO and O₂ mixture-rather than CO₂– significantly lowers the pressure required for polymerization and yields a metastable polymer with potential energetic applications.

Dr Laura Cattaneo is a group leader at the Max Planck Institute for Nuclear Physics in Heidelberg, Germany. She has an interdisciplinary research background in chemical physics, connecting materials science, liquid crystals, and ultrafast processes in matter.

Electrocatalytic nitrate reduction is widely studied, but under a range of conditions, with implications on catalyst performance. Here, the authors highlight potential pitfalls in comparing across (and within) existing literature and suggest approaches to assess electrocatalysts under common conditions.

Communications Chemistry is pleased to present a Collection of articles on triplet-harvesting materials. Here, the Guest Editors introduce the topic and look towards the future of the field.

Plastic waste management is challenged by the inefficiencies and environmental impact of traditional chemical recycling methods. Here, the authors explore the chemoenzymatic cascade depolymerization approach, which offers a promising and sustainable solution for transforming plastic waste into valuable products.

Communications Chemistry is pleased to introduce a Collection of research works focused on recent developments within the interdisciplinary field of Covalent chemical probes. Here, the Guest Editors highlight key themes and look towards the future of this research field.

Communications Chemistry is delighted to introduce a Collection of articles on the intricate subject of electrochemical interfaces. Here, the Guest Editors introduce the topic, outline some of the themes covered by the Collection content, and look to the future of the field.