Themed collection 2024 ChemSci Pick of the Week Collection

This perspective highlights the challenges and opportunities in achieving sustainable plastic recycling under mild conditions by imitating the active sites and the substrate-binding clefts of enzymes.

An overview of PVC functionalization through the lens of chemical recycling.

Combining organic crystals and polymers results in a new class of all-organic, lightweight, flexible materials with unprecedented mechanical robustness, resilience, and diversity in combination with other functional materials.

The construction of a quadrane scaffold by β-terrecyclene synthase via Coates' route is demonstrated through mutagenesis and isotopically sensitive branching studies. Subsequent enzymatic modifications convert β-terrecyclene into terrecyclic acid.

How a peptoid binds to a protein was revealed by a co-crystal structure and systematic physicochemical studies.

We show that weaker acid catalysis has profound effects on the dynamicity of vinylogous urethane based polymer networks. Moreover, the dynamicity could be adjusted by changing electronic and steric parameters in the catalytic environment.

A bent azide intermediate is key to form 1-azido-1′-nitrenoferrocene from 1,1′-diazidoferrocene, as shown with UV-pump–mid-IR-probe transient absorption spectroscopy and density functional theoryTD-DFT calculations including spin–orbit coupling.

A high-throughput single-cell MS platform that can perform both lipid profiling and unsaturated lipid CC location isomer resolution analysis was developed, which can be effectively used for in-depth structural lipid metabolism network analysis.

Efficiently merging low-cost high-throughput screening and characterisation, automated data analysis, computational modelling, and cagey – a custom database analysis tool, enhances large-scale data curation and accelerates discovery of organic cages.

A protein-based model of carbon monoxide dehydrogenase displays distinct X-ray absorption, EPR, and vibrational signatures upon CO and CN⁻ binding that support ligand-dependent electronic rearrangement throughout the nickel–iron–sulfur core.

N–N bond formation in octahedral, terminal d¹ Mo(V) nitridos to give μ-dinitrogen complexes requires one eletron oxidation with 0.5 equivalents of oxidant to open a kinetically feasible ambiphilic nitrido coupling pathway.

Simulations reveal that both charge and exciton delocalisation can significantly improve the efficiency of charge generation in organic photovoltaics and explain the failure of classical hopping approaches.

We designed a covalent organic framework (TA-PTO-COF) as a dual-active-center cathode. This work presents a promising organic cathode material for a high-performance aqueous zinc-ion battery.

Simple structural modifications significantly boost the photochromic performance of imine-based photoswitches. This work lays a foundation for exploring new motifs in light-addressable dynamic combinatorial chemistry.

Silylation of iron-alkyl-dinitrogen complexes gives high-spin iron(IV) products that also have an iron(II) resonance structure. The stability and reactivity of these compounds depends on the alkyl group, with insertion and homolysis observed.

The air–water interface is not the site for H₂O₂(aq) formation; instead, it takes place at the solid–water interface.

PoseBusters assesses molecular poses using steric and energetic criteria. We find that classical protein-ligand docking tools currently still outperform deep learning-based methods.

ZIF-8 vaccine enhances the humoral immune response through sustained antigen exposure to the immune system whilst zinc adjuvants the vaccine via inducing T cell activation.

A series of poly(ester-b-carbonate) electrolytes are prepared by a one-pot procedure and structure–property relationships are observed. The polymer was used as a composite cathode binder with excellent discharge capacity and capacity retention.

Our self-evolving graph neural networks for predicting solubilities reconciled different magnitudes of errors and uncertainties of experimental and computational databases, maximizing the database size and the model’s prediction accuracy.