Themed collection 15th anniversary: Chemical Science community collection

Through artificial intelligence and robotics, autonomous labs are transforming chemical and materials research by enabling high-throughput, data-driven experiments with minimal human input.

This Perspective assimilates developments in sulfonyl exchange chemical biology that have driven exciting advances in drug discovery and fundamental research over the last decade.

This perspective covers recent advances in scanning electrochemical microscopy operation modes, i.e. the surface interrogation mode and new approach curve principles, as well as the application of these techniques in new electrocatalytic scenarios.

A stimuli-responsive effective prodrug (PD) of 5-FU with superior antiangiogenic behaviour and spheroid growth inhibition.

An aminocatalytic asymmetric [2 + 2] cycloaddition for the formation of bicyclo[2.1.1]hexanes is presented. The bicyclo[2.1.1]hexane scaffold is a potential aryl bioisostere and its complexity can be increased by several synthetic elaborations.

Investigations into the reactivity and rearrangement of a silaiminyl-silylene with suitable Ag and Au precursors in different stochiometric ratios have unveiled intriguing insights into its dynamic behavior and capability to act as a silylene ligand.

Radical (deuterio)difluoromethylation enables precise CF₂D and CF₂H installation in olefins, heteroarenes, and natural products, establishing a robust deuteration platform for drug discovery.

Aspartimide formation is an overlooked side-reaction occurring during chemical ligation-based protein synthesis. We developed a straightforward and potentially generally applicable methodology to prevent it, based on a backbone nitrogen protection.

Combined luminescence studies and stochastic molecular dynamics simulations demonstrate how cooperative hydrophobic binding and reversible metal ion coordination of Glu-188 in human serum albumin combine to enhance protein binding affinity.

We asses the role of the octa-imine bis-calix[4]pyrrole cage in mediating confined 1,3-dipolar cycloaddition reactions of a series of 4-azido(alkyl)-pyridine-N-oxides with 1-(2-propynyl)-4(1H)-pyridinone.

Taurine has the ability to promote the selective chemical recycling of polyhydroxybutyrate into high-value hydroxy acid.

Harnessing unprecedented N-heterocyclic silylene ligated heteroatom functionalized copper and silver complexes.

A computational study concerning the generation of several transient strained intermediates, including arynes, cyclic alkynes, cyclic 1,2,3-trienes, and anti-Bredt olefins, from Kobayashi precursors is reported.

The secondary structure of ssDNA on gold nanoparticles was determined by means of optical spectroscopic and advanced electron microscopy in a liquid environment.

Multi-level Bayesian optimization with hierarchical coarse-grained models enables efficient navigation of chemical space for molecular discovery, exemplified by the design of small molecules that enhance phase separation in phospholipid bilayers.

Fusion with a self-assembling peptide provides a simple readout for identifying droplet-prone proteins in a living cellular context.

Degradable, water-soluble polymer prodrugs based on gemcitabine were obtained by rROP. They exhibited no local toxicity after subcutaneous injection to mice and their non-degradable counterparts outperformed Gemzar in a pancreatic tumor mouse model.

A conformational motif called “node” was identified, and molecules with it were studied using EX-AFIR and NNP methods. The results guided the experimental design of thermostable, self-strengthening materials.

To address dual-beam complexity and STORM photoswitches' lack of biomolecular recognition, we develop biomolecule-activatable photoswitches for single-visible-light STORM. This simplifies imaging and enables nanoscale biomolecule visualization.

A highly reactive U(II) intermediate supported by a polydentate amine-phenolate ligand undergoes solvent dependent divergent reactivity affording an inverse–sandwich complex in benzene, N–C cleavage in THF and N₂ activation in diethyl ether.

Photochromic radionuclide-based “claw machines” characterized via a combination of isothermal titration calorimetry and spectroscopic analysis unlock a pathway for on demand radionuclide capture and release.

An aqueous Pd₆L₄ cage was used for the oxidation of the benzylic C(sp³)–H of alkylarenes in aqueous medium. Selective oxidation of one substrate from a mixture of substrates was achieved due to their differential binding with the host cage.

Extension of π-conjugation is not always the best approach for superior molecular semiconductors; rather, precise control of the mutual positions of molecules in the solid state is crucial.

In-Ru, a novel TDO-targeted indole-coordinated Ru(II) arene complex, induces DNA damage and necroptosis, further activates ICD effect and blocks TDO expression, thereby reversing immunosuppression and enhancing the efficacy of immunotherapy.

A chromogenic Si(IV)-Lewis acid allows rationalizing the difference between the thermodynamic strength and the effect of Lewis bases.

A series of anionic platinum(II) complexes have been reported to form FRET ensembles with PFP-NMe₃⁺via electrostatic, Pt(II)⋯Pt(II), and π–π stacking interactions, achieving E. coli imaging and singlet oxygen generation.

Topological catalyst are not catalytic merely due to the protected topological surface states (TSS), but instead are foremost trivial catalysts with a perturbative effect of TSS.

Precise control of multi-state switching has been achieved through interplay of light in a benzo[e]-fused dimethyldihydropyrene–azobenzene photochromic dyad.

A supramolecular photosynthetic system was developed.

Rational molecular engineering of porphyrin dyes and copper complexes with sufficient driving force for dye regeneration achieved the first record exceeding 10% PCE in porphyrin-based DSSCs using copper(I/II) complex-based redox shuttles.

A stereogenic center directs the bending of molecular nanographene during the graphitization process, enabling stereoselective control of helicity via point-to-helical chirality transfer in the Scholl reaction.

This work presents a hydrogen peroxide-activatable unimolecular phototheranostic agent that integrates tumor fluorescence imaging and synchronized chemo-photodynamic therapy.

Computational analysis guided the functionalization of an aromatic foldamer helix with biogenic-like side chains to extend its interaction interface with a protein to which the foldamer is bound via a ligand.

Bindings of Bi^III to key enzymes in TCA and ETC collaboratively disrupt bacterial aerobic respiration.

Axial-ligand-induced switching of transition metals' spin states is revealed to facilitate controlled SET-based radical initiation.

Unique selectivity and unprecedented [2 + 2] cyclometallation, [3 + 3], aza-[4 + 1] and aza-[4 + 1 + 1] annulation reactivity patterns were found when rare-earth metal ambiphilic carbenes were treated with electrophiles and nucleophiles.

The solar-driven valorization of CO₂ to fuels and chemicals provides an exciting opportunity to develop a circular chemical industry, but the controlled production of multicarbon organics remains a major challenge.

Scalable electric-field catalysis on carbon nanotubes in electromicrofluidic reactors is shown to accelerate and direct reactions toward intrinsically disfavored products.

Triquino[3]radialene (R = tBu) has a photoaccessible triplet state, assigned by TA spectroscopy and CIPT2 calculations. The ground- and excited-states have global magnetically-induced ring currents according to calculations.

A P450-catalyzed oxidation was studied using online mass spectrometry coupled with a custom-built microfluidic sampling setup, enabling real-time identification of multiple intermediates and providing valuable insights into the biocatalytic process.

A general image foundation model was used as the basis for molecular representation learning, showcasing its benefits in chemical property prediction through a stratified pretraining workflow.

A series of unique bismuth(I) complexes supported by a bis(silylenyl)-ortho-carborane were synthesized and isolated. Their electronic structures are dominated by the redox-active character of the carborane scaffold.

Bacteriophage cocktail-encoded magnetic nanobeads and enzyme-activatable AIE probes enable synchronous detection and efficient elimination of multiple bacterial infections by combining PDT–CDT therapy with phage-mediated targeting and lysis.

A mesoporous Fe₃@Ni₁-ZrO₂ catalyst composed of subnanometric Fe–O clusters anchored on atomic Ni-doped ZrO₂ nanosheets was synthesized for one-pot tandem conversion of lignin β-O-4 segments to flavones under aerobic conditions.

We performed cross-linking polymerization within MOFs as nanoporous scaffolds, rendering poly(N-isopropylacrylamide) with 1D and 2D network topologies. These polymers exhibited noticeable thermal response correlated with their dimensionality.

Multiexciton (ME) mechanisms hold great promise for enhancing energy conversion efficiency in optoelectronic and photochemical systems.

Conformationally constrained N-methyl-L/D-alanine residues enable the bottom-up design of diverse peptide shapes.

An isothiourea-catalysed addition of thio/selenoureas to α,β-unsaturated esters generates iminothia/iminoselenazinanones containing point and axially chiral stereogenic elements with excellent stereocontrol (up to >95 : 5 dr and 98 : 2 er).

Confinement in coordination cages enhanced the saccharide ligand binding to the lysozyme active site with a 10³-fold affinity increase. This proximity-induced binding allows the control of protein activity and function using low-affinity ligands.

Synergistic coupling of Cu LSPR, charge carrier separation via SMSI at the Cu–TiO₂ interface, and O-vacancy defects stabilized by SMSI collectively enhance the photocatalytic CO₂ reduction performance of the DFNS-supported hybrid catalyst.

Bienzyme biocatalytic cascades are coupled with Fe³⁺-doped ZIF-90 (Fe³⁺-ZIF-90) nanozymes to enable three-catalyst cascaded chemical transformations in confined media. The enzyme/nanozyme composites are applied as sensing platforms.

An iterative exponential growth (IEG) strategy relying on orthogonally protected monomers is developed for the synthesis of peptoids. This is a scalable technique that allows for precise control over sequence, chain length, and stereoconfiguration.

This work presents the use of a vacuum evaporation assisted method in green preparation and recycling of rare-earth (RE) halide solid-state electrolytes, providing a new strategy for the sustainable development of RE halide materials.

Cationic hydrocarbon nanobelts were synthesized via the chemical oxidation of methylene-bridged [6]cycloparaphenylene ([6]MCPP). These species turned out to be remarkably stable in air, which enabled to uncover their unique properties.

This work reports a novel strategy for engineering porphyrin dimer structures and properties using lacunary polyoxometalates. Three distinct hybrids exhibit modulated stacking geometries, interfacial distances, and properties.

Vibrationally assisted delayed fluorescence (VADF) in presence of long-lived Ni²⁺ state near the valence band in CsPbCl₃ nanocrystals (NCs) which helps to increase the photoluminescence quantum yield (PLQY) and lifetime of Ni²⁺-doped CsPbCl₃ NCs.

A visible light-activated HAT process combined with copper catalysis enables enantioselective allylic and propargylic C–H amination, converting open-chain alkenes and alkynes into chiral amines with high enantio-, regio-, and E/Z-selectivity.

The synergy of mesoporous structure and binary PdS composition enabled selective hydrogenative coupling of nitrobenzene for electrosynthesis of value-added azobenzene in H₂O under ambient conditions.

Seven [Fe(L^R)₂]²⁺ (L^R = 2-{pyrazolyl}-6-{4-R-pyrazolyl}pyridine) salts are isomorphous, with substituents disordered around the complex, but show a variety of thermal spin-transition behaviors.

Magnetic-conductive AFM reveals that self-assembled bowl-shaped aromatics function as molecular spin filters.