Themed collection 2025 Chemical Science Covers

An overview of structural responses of helicenes with increasing dimensions and complexity to stepwise electron addition reveals charge- and topology-dependent outcomes ranging from reversible to irreversible core transformations and site-specific reactivity.

We present a hybrid quantum-classical approach that combines quantum and classical hardware to simulate the excited state dynamics of molecules.

Aromaticity and antiaromaticity are pivotal concepts in chemistry, with significant implications for molecular properties and reactivity.

A mild, rapid, highly selective fluorogenic peptide stapling method is presented resulting in bright green fluorescence. This enables direct assessment of cell uptake via confocal microscopy by virtue of the fluorescent staple itself.

SynAsk is a chemistry-specific LLM platform, fine-tuned with domain data and integrated with in-house tools. It supports tasks like reaction prediction, retrosynthesis, and literature retrieval, advancing organic synthesis research.

TcESTIME predicts critical temperatures of hydrogen-based superconductors from DFT electronic properties in a matter of seconds, integrating a complex-network algorithm, machine learning fit, and a user-friendly web interface.

The stability of metal–organic frameworks (MOFs) in the presence of water is crucial for a wide range of applications, including the production of freshwater, desiccation, humidity control, heat pumps/chillers and capture and separation of gases.

Repulsions between portals of cucurbit[n]urils are sufficiently strong to unlock the rotaxane structure.