Themed collection 2026 Chemical Science Covers

“Black-box” data sources prioritize machine learning consumption by moving away from tradeoffs optimized for human-centric consumption, yielding orders of magnitude higher throughput. Our paper outlines seven design strategies to achieve this.

The concept of a digital materials ecosystem represents a new paradigm in materials research, where data, theory, and automation are integrated into a unified and iterative framework.

This review summarizes recent advances in electrodes and electrolyzers and employs LCA to clarify the performance requirements necessary for achieving negative emissions and to assess the current technological maturity of CO₂ electrolysis.

Light propels a dynamic mixture of photoswitchable, metallo-supramolecular Pd^II capsules away from the thermodynamic equilibrium via a molecular ratchet mechanism.

Anode-free lithium–metal batteries promise ultrahigh energy density but remain limited by unstable interfaces and safety concerns.

Polymeric N-heterocyclic carbene (NHC) films offer a promising strategy for generating durable protective coatings on metals.

Recent advances indicate that regulating the spin state of metal centers can markedly modulate catalytic performance, motivating interest in exploiting spin effects for the design of highly efficient oxygen electrocatalysts.

Sn(II) and Ni(0) in a stannylene → Ni complex cooperatively activate H₂, leading to Sn–C/H–H bond metathesis. The formed H-bridged nickela-stannylene is indicative of net reduction at Sn, via a formal oxidative addition/reductive elimination process.

A modular synthesis of the photosynthetic macrocycle BChl a proceeds from simple starting materials. The stereochemistry of the vicinal substituents in the pyrroline rings was set via early-stage precursors.

Currently, there is no consensus on how confinement affects water self-dissociation—whether it is enhanced or suppressed. Using water–graphene slit pores, we show the dissociation barrier to depend non-monotonically on confinement and water filling.

Multi-site ligands stabilize gold nanoclusters but often cause unwanted inter-cluster cross-linking. This study overcomes this by leveraging bidentate/monodentate ligand combinations and flexibility to synthesize stable, well-defined structures.

Amorphous coordination polymers enable reversible, size-independent electrochemical storage of all alkali metal cations (Li⁺ to Cs⁺).

A barrier-mimetic analytical interface integrating multicellular blood–brain barrier particles with online metabolite detection enables dynamic interrogation of permeability-metabolism coupling for drug screening.

Photoactivation of C–H bonds inside enzyme-like nanocavities can enable organic transformations in water. Here we reveal structural dynamics of photoinduced PCET leading to C–H activation in a water-soluble nanocage.

A designed cationic/neutral charge-switchable Co complex as an electron mediator enabled much improved Z-scheme overall water splitting via manipulation of electrostatic interaction.

State-of-the-art perovskite solar cells employ complex multilayer interfaces composed of hole and electron transport layers and additional interlayers. Here, we replace these multilayer interfaces with a single self-assembled monolayer (SAM).

A self-assembled M. barkeri/^NCNCN_x/Ag hybrid biofilm drives the conversion of carbon dioxide to methane under illumination. EPSs can act as a barrier against ROS attack, while Ag nanoparticles promote electron transfer via cytochromes.

Ultralow-field nuclear magnetic resonance has the power to see chemistry through metallic enclosures—enabling nondestructive quantitative tracking of the state and composition of liquid-state electrolytes in batteries.

In this work, we report a visible-light-driven strategy that enables aromatic isocyanides to act as intrinsic radical initiators, allowing efficient thioformimidate synthesis under mild, additive-free conditions.

Exotic routes to silicon carbide grain precursors were revealed with the gas-phase synthesis of the astronomically observed bicyclic and linear silicon tricarbide molecules via the bimolecular reaction of silylidyne (SiH) with tricarbon (C₃).

A hierarchical machine learning strategy is developed to accelerate the discovery of photocatalytically active MOFs with robust water stability for hydrogen production.

Spontaneous chiral resolution was achieved in C₃-symmetric trinuclear silver clusters by tuning ligand steric effects and anions. Anion exchange reversibly switches homochiral and racemic polymorphs, enabling control of spontaneous resolution.

Metal-free, photo-irradiated C–H/C–H coupling of π-extended arenols in the presence of a Brønsted acid and O₂ gives axially chiral 3D nanographenes without overoxidation, triggered by a self-induced charge transfer complex.

DrugLLM pioneers few-shot molecule optimization using novel functional group tokenization and an iterative modification pre-training strategy.

Bead mill treatment enables molecular weight reduction of PET through polymer scission. Integration of this with catalytic methanolysis in a continuous system allowed depolymerization of PET flakes into their monomers without external heating.

The reactivity of a dicationic digallene towards CC double bonds and very strong single bonds is explored. The underlying reaction mechanisms involve an asymmetric dimer and were investigated and rationalized with quantum chemical calculations.

Annulative π-extension (APEX) reaction is a useful aromatic ring-fusion method for the synthesis of large polycyclic aromatic hydrocarbons (PAHs) from unfunctionalized small PAHs.

Photoresponsive self-assembled monolayers (SAMs) were fabricated on gold surfaces using cucurbit[7]uril (CB[7])-based host–guest complexes.

We leveraged superconducting quantum hardware within a VQE-PDFT framework to obtain critical active space energy differences in ErCRY4, facilitating reliable multiscale modeling of its electron transfer rates consistent with experimental data.

The Monte Carlo threshold algorithm is used to explore the crystal structure prediction landscapes of three polycyclic aromatic hydrocarbons. The resulting disconnectivity graphs rationalise the conditions required to obtain their polymorphs.

Autonomous AI materials discovery is still at an early stage. DIVE translates literature visuals into descriptive text and structured, scored data to build DigHyd, enabling an AI agent to perform H₂-storage inverse design in minutes.

Mononuclear Zn complexes that harness Zn orbitals for visible-light absorption are developed. The key is an empty C–Zn π orbital, realized by appropriate orientation and energy-level matching between the empty carbene(2p) and Zn(4p) orbitals.

A versatile synthesis of benzothiophene-fused pentalenes enables late-stage diversification and reveals substituent-dependent antiaromaticity, providing a platform for designing functional antiaromatic π-electron systems.

This work presents a novel photosensitizer-catalyst dyad containing a noble metal-free donor acceptor photosensitizer, which can be employed in light-driven nicotinamide hydrogenation.

A scissor-shaped porphyrin dyad folds to exhibit curved supramolecular polymerization, growing helicoids that mature into nanotubes; sonication of the helicoids closed curvature-preserving fragments into discrete toroids.

Using a novel machine-learning potential and site identification method, we successfully simulated the sodiation voltage profile of hard carbon and visualized the specific contributions of each storage site.

A novel microcontact printing approach utilizing DNA hybridization has been developed for the fabrication of multi-component patterned polymer brushes. This approach facilitates reversible cleavage and regeneration of these polymer brushes.

Conformational adaptability of a converging ligand, rigidity of a family of complementary diverging ligands, and Pd(II) has been utilized to achieve an unprecedented 3-fold heteromeric completive self-sorting.

This paper reports the synthesis of structurally functionalized degradable polymer particles via interfacial photocycloaddition polymerization of natural product-derived photoreactive monomers in aqueous systems without initiators or catalysts.

This work highlights the first structurally characterized dearomatized Cu-CNC complexes and their application as catalysts for the direct carboxylation of terminal alkynes via metal–ligand cooperativity (MLC).

The Polytope Formalism establishes a single unifying framework to represent chemical structure, isomerism, and reactivity giving a mathematically rigorous and complete description of Chemical Space.

A visible-light-driven, metal-free carbonylation of unactivated alkyl iodides is reported, enabling the direct synthesis of 35 structurally diverse amides in good to excellent yields.

Sustainable plastic waste upcycling using plasmonic black gold achieves >80% conversion and >75% alkane selectivity in 1 hour. Driven by sunlight, this sacrificial-agent-free method uses photothermal heating and hot electrons to create fuels.

An orthogonal configuration reduced the communication while enabling SB-CS to occur without a driving force, as confirmed by both experimental and computational methods.

Herein, we report the synthesis and characterization of a 4,4′,4″-nitrilotriphenoxyl radical 3 derived from Yang's biradical. Unlike the triplet Yang's biradical, 3 is a monoradical with a doublet ground state and a short half-life of 116 min.

A highly zincophilic-hydrophobic polyzwitterionic hydrogel electrolyte (SC-PAM) with strong electronegative sulfobetaine-carboxyl motifs enables the development of ultrastable zinc-ion batteries.

A microfluidic assay integrating hydrogel microsphere encapsulation, on-chip isolation, and culture of single cells enables high-resolution analysis of single-cell metabolic accumulation.

We present a unified active learning framework that couples graph neural networks with multiple acquisition strategies to efficiently explore molecular design spaces and identify promising photosensitizers.

Ultrafast electronic and Raman spectroscopies on least evolved ancestor (LEA) fluorescent proteins reveal a distorted photoswitched off state returning to on state upon photoexcitation via proton transfer and isomerization, hindering photoconversion.

Protic solvents form direct hydrogen-bonding interactions with the photoexcited TADF emitter, forcing it into shapes that emit light poorly and lowering overall efficiency.

A data-driven framework integrating machine learning and quantum chemical calculations enables elucidation of how rate constants from excited states govern the photocatalytic activity of organic photosensitizers.

New reverse organophosphorus transformations –A and –B offer versatile synthetic approaches to all types of alkyl–aryl phosphines, their oxides and phosphonium salts from widely available Ph₃P and Ph₃PO.