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.

Cytosine methylation suppresses liquid–liquid phase separation of DNA G-quadruplex by inducing topology transition of G-quadruplex from parallel to antiparallel.

Virtual agents and cloud computing have enabled chemists to easily access automated simulations of explicitly solvated molecules.

An enantio- and diastereoselective allylboration of sterically hindered aldehydes utilizing multiple hydrogen bonding interactions between chiral phosphoramide catalyst has been established.

BulbE TE, identified as a unique non-ribosomal peptide macrocyclizing thioesterase that catalyzes an N-acylindole linkage formation, offers valuable insight into the pivotal role of its catalytic residue in dictating nucleophile specificity.

In silico examination of 13 P,N-ligated Au(III) OACs determined the key mechanistic factors governing Au(III)-mediated S-arylation. Three complexes were synthesized which exhibited bimolecular coordination rate constants as high as 20 200 M⁻¹ s⁻¹.

Photoactive surfactants form micelles in aqueous solutions capable of catalyzing the hydroxytrifluoromethylation of aromatic olefins.

PvHCt, a 23-aa AMP from shrimp, becomes strongly antimicrobial when Cu(II) binds to its central and C-terminal regions, inducing a pronounced bend in the peptide backbone, increased α-helical content, and production of reactive oxygen species.

FRASE-bot, a virtual screening platform, won CACHE Challenge #1, which aimed to identify ligands to WDR LRRK2, a Parkinson's disease target. The hit compounds exibit low micromolar affinity for the target and modulate LRRK2 function in cells.

Machine learning-based interatomic potentials are used to accelerate free energy calculations in an efficient framework for computing chemical potentials. Using this framework, the melting point of lithium chloride is accurately predicted.

Single-molecule FRET reveals urea-induced conformational shifts in adenylate kinase, enhancing activity through promoting the open conformation and efficient substrate positioning.

We computationally investigated the fragmentation pathways of saturated molecules detected in the interstellar medium, demonstrating how high-energy processes drive their transformation into unsaturated species with extended π-bond networks.

Complex multistep processes from the flask to the device were directly correlated by combining Design-of-Experiments optimisation with machine learning predictions to find optimal conditions for a high performance organic light-emitting device.

This study introduces a one-pot synthesis of crystalline Cu cluster-assembled materials using liquid–liquid interfacial crystallization, featuring Cu₆, Cu₇ and Cu₁₀ cluster nodes connected by six organic linkers of varying dimensionalities.

Gas-flow activation by inert gases eliminates coordinating solvents under mild conditions, thereby maintaining the structural integrity of MOFs. This finding reveals that dynamic bonding at open-metal sites is the key in facilitating this activation.

A novel molybdenum(V) metal–organic polyhedron (MOP) crystallizes in five different solvatomorphic forms, each of which displaying a markedly distinct porosity, stability and unprecedently, solubility in water.

Palladium(II)-catalyzed dehydrogenative coupling of aliphatic olefins using 2-OH-substituted pyridine ligands: mechanistic study and complex characterization.

Phosphorescent gold(III) complexes possess long-lived emissive excited states, making them ideal for use as photocatalysts for organic transformations.

Solvent vapor-responsive Ti₃C₂T_x-based actuators with a gradient microstructure in their composite active layer are prepared. The actuation behavior is understood by wide angle scattering, density functional theory and molecular dynamics.

The combined effect of weakly electron-withdrawing benzoxadiazole moiety and the nitro groups leads to the exceptionally red-shifted emission (638 nm in cyclohexane).

Enzyme-mediated synthesis using one or a combination of two substrates produced biocombinatorial mixtures of multimeric linear and macrocyclic hydroxamic acid chelators. Screening the pools with Ga(III) or Zr(IV) revealed new coordination chemistry..

High-level quantum chemical calculations for closely stacked π-dimers of antiaromatic molecules have revealed that the appearance of the double-triplet [¹(T₁T₁)] character is critical to connecting the stacked-ring aromaticity with Baird's rule.

Chlorophylls are essential photosynthetic pigments. We provide a simple and consistent interpretation of their surprisingly complex energy deactivation mechanism, based on tailored spectroscopic methods and state-of-the-art theoretical techniques.

Near-infrared light-activated photocages enable controlling molecules with tissue penetrating light.

A metabologenomics workflow using mass defect filtering (MDF) and bioinformatics-based structural prediction was established for rapid screening of modular polyketide natural products, and led to the identification of 22 polyketides.

A unimolecular three-helix bundle aromatic foldamer in which each helix interacts with the two others was designed by stepwise transformation of a parallel trimolecular three-helix bundle.

A series of AIO-type CuI-based hybrid materials consisting of anionic 1D-Cu₄I₆²⁻ chains and cationic ligands linked via coordinate bonds have been synthesized. These materials demonstrate highly efficient photoluminescence and radioluminescence.

Dithienoarsinines, the first π-extended arsabenzenes, exhibit high stability and planarity. Their structure, optical/electronic properties, reactivity, and coordination behavior are comprehensively studied, highlighting the features of arsenic.

Claims of microdroplet-chemistry-driven spontaneous reduction of gold ions into nanoparticles are refuted. This chemical transformation takes place in the bulk phase and is accompanied by the oxidation of water into hydrogen peroxide.

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.