Themed collection 2024 ChemSci Pick of the Week Collection

15 items
Open Access Perspective

Opportunities and challenges for plastic depolymerization by biomimetic catalysis

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.

Graphical abstract: Opportunities and challenges for plastic depolymerization by biomimetic catalysis
From the themed collection: 2024 Chemical Science HOT Article Collection
Open Access Perspective

Revisiting poly(vinyl chloride) reactivity in the context of chemical recycling

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

Graphical abstract: Revisiting poly(vinyl chloride) reactivity in the context of chemical recycling
Open Access Perspective

Hybrid and composite materials of organic crystals

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.

Graphical abstract: Hybrid and composite materials of organic crystals
From the themed collection: 2024 Chemical Science HOT Article Collection
Open Access Edge Article

Streamlining the automated discovery of porous organic cages

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.

Graphical abstract: Streamlining the automated discovery of porous organic cages
From the themed collection: #MyFirstChemSci 2024
Open Access Edge Article

Oxidation-induced ambiphilicity triggers N–N bond formation and dinitrogen release in octahedral terminal molybdenum(V) nitrido complexes

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.

Graphical abstract: Oxidation-induced ambiphilicity triggers N–N bond formation and dinitrogen release in octahedral terminal molybdenum(v) nitrido complexes
From the themed collection: 2024 Chemical Science HOT Article Collection
Open Access Edge Article

Electronic isomerism in a heterometallic nickel–iron–sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase

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.

Graphical abstract: Electronic isomerism in a heterometallic nickel–iron–sulfur cluster models substrate binding and cyanide inhibition of carbon monoxide dehydrogenase
From the themed collection: 2024 Chemical Science HOT Article Collection
Open Access Edge Article

Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset

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.

Graphical abstract: Delocalisation enables efficient charge generation in organic photovoltaics, even with little to no energetic offset
From the themed collection: 2024 Chemical Science HOT Article Collection
Open Access Edge Article

A covalent organic framework as a dual-active-center cathode for a high-performance aqueous zinc-ion battery

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.

Graphical abstract: A covalent organic framework as a dual-active-center cathode for a high-performance aqueous zinc-ion battery
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

Photoswitchable imines: aryliminopyrazoles quantitatively convert to long-lived Z-isomers with visible light

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.

Graphical abstract: Photoswitchable imines: aryliminopyrazoles quantitatively convert to long-lived Z-isomers with visible light
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

Iron(IV) alkyl complexes: electronic structure contributions to Fe–C bond homolysis and migration reactions that form N–C bonds from N2

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.

Graphical abstract: Iron(iv) alkyl complexes: electronic structure contributions to Fe–C bond homolysis and migration reactions that form N–C bonds from N2
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

Busting the myth of spontaneous formation of H2O2 at the air–water interface: contributions of the liquid–solid interface and dissolved oxygen exposed

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

Graphical abstract: Busting the myth of spontaneous formation of H2O2 at the air–water interface: contributions of the liquid–solid interface and dissolved oxygen exposed
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences

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

Graphical abstract: PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

A scalable synthesis of adjuvanting antigen depots based on metal–organic frameworks

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.

Graphical abstract: A scalable synthesis of adjuvanting antigen depots based on metal–organic frameworks
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

Alternatives to fluorinated binders: recyclable copolyester/carbonate electrolytes for high-capacity solid composite cathodes

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.

Graphical abstract: Alternatives to fluorinated binders: recyclable copolyester/carbonate electrolytes for high-capacity solid composite cathodes
From the themed collection: 2024 ChemSci Pick of the Week Collection
Open Access Edge Article

Designing solvent systems using self-evolving solubility databases and graph neural networks

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.

Graphical abstract: Designing solvent systems using self-evolving solubility databases and graph neural networks
From the themed collection: 2024 ChemSci Pick of the Week Collection
15 items

About this collection

In 2018, the Chemical Science Editorial Team launched ‘ChemSci Pick of the Week’ as a means to select and promote our favourite articles from the week and share them with the wider chemical community. This on-going web collection showcases all ChemSci Picks from 2024, which are highlighted on our journal social media pages via the #ChemSciPicks hashtag.

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