This study focuses on numerical methods to compute charge carrier mobility in disordered materials, such as organic light-emitting diodes (OLEDs), based solely on molecular structures. The approach involves developing an ab initio method for calculating charge carrier mobility in organic materials using kinetic Monte Carlo (KMC) simulations. These simulations utilize Marcus rates derived from precise calculations of transfer integrals and site energies specific to the material’s morphology. Going beyond the current approach to tackle a multicharge model system presents computational challenges, particularly in calculating site energies. To address this issue, a novel lattice mapping method was developed to efficiently determine transfer integrals and site energies from realistic morphologies while keeping computational costs manageable. Validation of the method was conducted by comparing mobility values computed using the KMC method with experimental data, showing a good agreement. Further insights into charge transport dynamics were gained through the analysis of charge carrier behavior using residence time calculations. Additionally, the model’s applicability to multicharge systems was demonstrated by simulating exciton formation. In conclusion, the model has the potential to effectively and accurately simulate charge carrier trajectories in multicharge, multilayer models with minimal loss of information from realistic morphology, making it a valuable tool for designing and optimizing organic electronic devices.

Two-dimensional (2D) materials with unique physical, electronic, and optical properties have been intensively studied to be utilized for the next-generation electronic and optical devices, and the use of laser energy in the synthesis and modification of 2D materials is advantageous due to its convenient and fast fabrication processes as well as selective, controllable, and cost-effective characteristics allowing the precise control in materials properties. This paper summarizes the recent progress in utilizations of laser technology in synthesizing, doping, etching, transfer and strain engineering of 2D materials, which is expected to provide an insight for the future applications across diverse research areas.

The regulation of active oxygen species (ROS) is a key step in the photocatalytic oxidation process, while the effect of catalyst surface structure on this process has rarely been explored. Herein, we modulate the catalyst surface structure by exposing different crystal facets and disclosing facet-dependent ROS generation mechanism over NH2-MIL-125(Ti). Under light irradiation, {110} facet exposed titanium clusters and {001} facet exposed ligands enrich photogenerated electrons and holes, respectively, while {111} facet exposed titanium clusters and ligands contain both. Accordingly, the {001}, {110} and {111} facet generate distinct ROS of •OH, O2•− and 1O2 through different pathways, respectively. Taking photocatalytic benzylamines oxidation as the model reaction, the O2•− and 1O2 produced on the {110} and {111} facets favor the oxidation benzylamine, while the •OH produced on the {001} facet exhibits catalytic inertia. The present work discloses a facet-dependent ROS generation mechanism and provides a new horizon to the design of photocatalytic systems.

Biological CO2/CO interconversion catalyzed at the Ni/Fe heterobimetallic active site of anaerobic carbon monoxide dehydrogenases (CODHs) offers important insights for the design of efficient and selective synthetic catalysts for CO2 capture and utilization (CCU). Notably, this organometallic C1 interconversion process is mediated at a three-coordinate nickel site. Extensive research has been conducted to elucidate the redox and structural changes involved in substrate binding and conversion. The CO2-bound structure of CODH, in particular, has inspired many synthetic studies aimed at exploring key questions, concerning the choice of metal, the role of the unique iron (Feu), and the geometry and oxidation states of both Ni and Feu, as well as CO2/CO exchange mechanism. A better understanding of CODH chemistry promises to reveal and uncover fundamental principles for small molecule activation of first-row transition metal complexes. This mini-review focuses on three key aspects: (1) the coordination environment of the Ni centre in CODH, (2) bioinorganic Ni model systems that provide insight into the biological CO2/CO interconversion at the CODH active site, and (3) recent advances in CODH-inspired catalysis for selective CO2-to-CO conversion.

Correction for ‘(Thio)chromenone derivatives exhibit anti-metastatic effects through selective inhibition of uPAR in cancer cell lines: discovery of an uPAR-targeting fluorescent probe’ by So-Young Chun et al., Chem. Commun., 2025, https://doi.org/10.1039/D4CC05907G. The authors regret that Hye-Jin Yoon’s name was spelled incorrectly in the original article. The correct author details are as presented here. The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

Digital information encoded in polymers has been exclusively decoded by mass spectrometry. However, the size limit of analytes in mass spectrometry restricts the storage capacity per chain. In addition, sequential decoding hinders random access to the bits of interest without full-chain sequencing. Here we report the shotgun sequencing of a 512-mer sequence-defined polymer whose molecular weight (57.3 kDa) far exceeds the analytical limit of mass spectrometry. A 4-bit fragmentation code was implemented at aperiodic positions during the synthetic encoding of 512-bit information without affecting storage capacity per chain. Upon activating the fragmentation code, the polymer chain splits into 18 oligomers, which could be individually decoded by tandem-mass sequencing. These sequences were computationally reconstructed into a full sequence using an error-detection method. The proposed sequencing method eliminates the storage limit of a single polymer chain and allows random access to the bits of interest without full-chain sequencing.

Tailor-made enzymes empower a wide range of versatile applications, although searching for the desirable enzymes often requires high throughput screening and thus poses significant challenges. In this study, we employed homology searches and protein language models to discover and prioritize enzymes by their kinetic parameters. We aimed to discover kynureninases as a potentially versatile therapeutic enzyme, which hydrolyses L-kynurenine, a potent immunosuppressive metabolite, to overcome the immunosuppressive tumor microenvironment in anticancer therapy. Subsequently, we experimentally validated the efficacy of four top-ranked kynureninases under in vitro and in vivo conditions. Our findings revealed a catalytically most active one with a nearly twofold increase in turnover number over the prior best and a 3.4-fold reduction in tumor weight in mouse model comparisons. Consequently, our approach holds promise for the targeted quantitative enzyme discovery and selection suitable for specific applications with higher accuracy, significantly broadening the scope of enzyme utilization. A web-executable version of our workflow is available at seekrank.steineggerlab.com and our code is available as free open-source software at github.com/steineggerlab/SeekRank.

Polymeric ionomers near the catalyst surface of CO2 reduction reaction (CO2RR) electrodes affect their efficiency; however, their multifaceted properties complicate structure–activity relationship elucidation. Here, we synthesized polycarbazole-based anion-exchange (QPC) ionomers bearing varying functionalized side chains to explore this relationship. Comprehensive analysis in physicochemical properties, electrochemical activity, and operando ATR-SEIRAS revealed that functional group modification significantly influenced the intrinsic ionomer properties, thereby affecting the Ag catalyst properties, microenvironments of interfacial water structures, and reaction kinetics of the protonation step for CO2RR and the hydrogen evolution reaction (HER). Notably, the QPC-trimethyl phosphonium (TMP) ionomer induced favorable interfacial water structures, having a high proportion of strong H-bonded water with low Stark tuning slopes, which inhibit HER and promote CO2RR. A high CO Faradaic efficiency (>90%) was maintained using QPC-TMP in a membrane electrode assembly, even under varying CO2 concentrations (100–15%) and elevated temperatures (28–72 °C). These findings suggest that the catalytic environment can be optimized by fine-tuning the ionomer structure, contributing to the advancement of high-performance CO2RR ionomers.

Background Patients with estrogen receptor (ER)-positive breast cancer (BC) can be treated with endocrine therapy targeting ER, however, metastatic recurrence occurs in 25% of the patients who have initially been treated. Secreted proteins from tumors play important roles in cancer metastasis but previous methods for isolating secretory proteins had limitations in identifying novel targets. Methods We applied an in situ secretory protein labeling technique using TurboID to analyze secretome from tamoxifen-resistant (TAMR) BC. The increased expression of LGALS3BP was validated using western blotting, qPCR, ELISA, and IF. Chromatin immunoprecipitation was applied to analyze estrogen-dependent regulation of LGALS3BP transcription. The adhesive and angiogenic functions of LGALS3BP were evaluated by abrogating LGALS3BP expression using either shRNA-mediated knockdown or a neutralizing antibody. Xenograft mouse experiments were employed to assess the in vivo metastatic potential of TAMR cells and the LGALS3BP protein. Clinical evaluation of LGALS3BP risk was carried out with refractory clinical specimens from tamoxifen-treated ER-positive BC patients and publicly available databases. Results TAMR secretome analysis revealed that 176 proteins were secreted at least 2-fold more from MCF7/TAMR cells than from sensitive cells, and biological processes such as cell adhesion and angiogenesis were associated with the TAMR secretome. Galectin-3 binding protein (LGALS3BP) was one of the top 10 most highly secreted proteins in the TAMR secretome. The expression level of LGALS3BP was suppressed by estrogen signaling, which involves direct ERα binding to its promoter region. Secreted LGALS3BP in the TAMR secretome helped BC cells adhere to the extracellular matrix and promoted the tube formation of human umbilical vein endothelial cells. Compared with sensitive cells, xenograft animal experiments with MCF7/TAMR cells showed increased pulmonary metastasis, which completely disappeared in LGALS3BP-knockdown TAMR cells. Finally, higher levels of LGALS3BP were associated with poor prognosis in ER-positive BC patients treated with adjuvant tamoxifen in the clinic. Conclusion TAMR secretome analysis identified secretory proteins, such as LGALS3BP, that are involved in biological processes closely related to metastasis. Secreted LGALS3BP from the TAMR cells promoted adhesion of the cells to the extracellular matrix and vasculature formation, which may support metastasis of TAMR cells.

Chlorine (Cl2) is one of the most important commodity chemicals that has found widespread utility in chemical industry. Most Cl2 is currently produced via the chlorine evolution reaction (CER) at the anode of chlor–alkali electrolyzers, for which platinum group-metal (PGM)-based mixed metal oxides (MMOs) have been used for more than half a century. However, MMOs suffer from the use of expensive and scarce PGMs and face selectivity problems due to the parasitic oxygen evolution reaction. Over the last decade, the field of CER catalysis has seen dramatic advances in both the theory and discovery of new catalysts. Theoretical approaches have enabled a fundamental understanding of CER mechanisms and provided catalyst design principles. The exploration of new materials has led to the discovery of CER catalysts other than MMOs, including non-PGM oxides, atomically dispersed single-site catalysts, and organic molecules, with some of which following novel reaction pathways. This minireview provides an overview of the recent advances in CER electrocatalyst research and suggests future directions for this revitalized field.