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Polarons are hybrid particles comprising a charged particle coupled to lattice vibrations. Here, the authors identify a hole-based polaron of intermediate coupling strength in zinc oxide using infrared reflection–absorption spectroscopy and first-principles-based electronic structure theory calculations.

Metal-organic frameworks are well studied for mass transfer applications, although rates of mass transfer for similar systems are shown to vary widely, attributed to surface barriers. Here, the authors quantitatively study this phenomenon and demonstrate that surface barriers are not intrinsic to the materials.

Molecules on a metal surface may be modified by the presence of oxide layers, but further mechanistic understanding is still required. Here the authors show for methanol on rutile TiO₂(110) that strongly bonded adsorbates lift surface relaxations, leading to substrate-mediated interaction between adsorbates.

Metal–organic frameworks are highly porous materials that are promising for drug release and gas storage. A liquid-phase-epitaxy approach that prevents interpenetration and retains the pore size is now proposed.

DNA composite materials have potential for biomedical sciences; however, control over the materials can be an issue. Here, the authors report on a carbon-nanotube reinforced DNA-silica gel with controllable mechanical properties to steer the attachment, proliferation, migration and release of cells.

The self-assembly of polymer threads into interwoven textiles is an important goal in polymer chemistry. Here the authors assemble interwoven polymer chains by cross-linking acetylene functionalized ligands in surface-mounted MOFs and subsequent removal of the metal ions affords 2D textile sheets.

This study combines model and powder catalyst studies to elucidate the atomic-scale structure-reactivity relationships in ceria-catalyzed CO hydrogenation, optimizing ceria catalysts for syngas conversion and advancing model-guided catalyst design.

Exciton diffusion length and directionality are important parameters in artificial photosynthetic devices. Here, the authors present a way to make crystalline chromophore assemblies with bespoke architecture, fabricating one exhibiting anisotropic exciton transport properties.

In molecular solids, photoluminescence of dye molecules is often suppressed owing to excitonic coupling with adjacent chromophores. Here the authors use a computational method to predict the optimal alignment of naphthalenediimide linkers in metal–organic frameworks to afford J-aggregates, and demonstrate the same by fabricating highly photoluminescent thin film.

The tunable pore size and functionalization of metal-organic frameworks offers great potential for efficient and selective separation of molecular mixtures. Here, the authors report a metal-organic membrane containing photoresponsive linkers which offers a dynamic control of selectivity by remote signals

Quantitatively describing the atomic configuration of the catalytically active sites is challenging. Here the authors demonstrate that tuning crystal-phase of metal single-particle enables to precisely describe the atomic structure of the active sites and accurately identify the activation routes of the reacting molecules.

Copper on ceria is an excellent catalyst for the low-temperature water–gas shift reaction. Here the active sites are directly imaged by electron microscopy and probed with in situ spectroscopy, showing that the reaction proceeds via a cooperative mechanism whereby the Cu⁺ chemically adsorbs CO while an adjacent O_v–Ce³⁺ site dissociatively activates H₂O.

Interfaces between organic molecules and metal surfaces have a key role in determining the performance of many emerging technologies. Now an intensive experimental study — supported by calculations — of tetracyano-p-quinodimethane molecules on a copper surface, reveals structural rearrangement of both the organic molecules and the surface atoms after charge transfer across the interface.

Single-atom catalysts hold great promise for process optimization by reducing metal utilization. However, their structure–activity properties remain elusive. Here, a combination of operando techniques and density functional theory analysis is used to capture the evolution of single platinum atoms on CeO₂ during CO, C₃H₆ and CH₄ oxidation.

A findable, accessible, interoperable and reusable (FAIR) data infrastructure is discussed to turn the large amount of research data generated by the field of materials science into knowledge and value.

The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of the FAIR-data principles (Findable, Accessible, Interoperable, and Reusable) must not be too narrow. Besides, the wider materials-science community ought to agree on the strategies to tackle the challenges that are specific to its data, both from computations and experiments. In this paper, we present the result of the discussions held at the workshop on “Shared Metadata and Data Formats for Big-Data Driven Materials Science”. We start from an operative definition of metadata, and the features that  a FAIR-compliant metadata schema should have. We will mainly focus on computational materials-science data and propose a constructive approach for the FAIRification of the (meta)data related to ground-state and excited-states calculations, potential-energy sampling, and generalized workflows. Finally, challenges with the FAIRification of experimental (meta)data and materials-science ontologies are presented together with an outlook of how to meet them.