ChemRxiv

Nd–Fe–B permanent magnets are essential for multiple energy, mobility, safety, and decarbonization-related technologies, yet rising demand, environmental impacts, and limited sustainable recycling options increase their material criticality. Herein, we propose Hydrogen Plasma Smelting Reduction (HPSR) as a novel composition-independent recycling strategy, applied for the first time to end-of-life…

On the basis of interest and speculation in the field of nanoscience and nanotechnology, curiosity towards innovating different method of synthesis grabs attention. In this regard, the green synthesis method has distinct advantages because it utilizes natural products and abundant substances from nature. Synthesizing metallic nanoparticles using plant-based products is generally cost-effective, n…

Direct lanthanide–lanthanide bonding has been so far established only in two- and threecenter systems. Here we report lanthanide complexes containing a tetrahedral Ln4 core featuring a four-center–one-electron (4c–1e) lanthanide–lanthanide bond. In a two-step reductive assembly, six-electron reduction of hexaphenylbenzene (HPB) generates a geometrically reorganized HPB6– framework that provides a…

The diverse synthetic applications offered by the — so far not widely explored — excited-state catalysis has intensified the need for development of new EnT catalysts. Herein, we uncover the high efficiency of an unrecognized class, aromatic aldehydes, as EnT photocatalysts. Structure-catalytic efficiency relationship studies on a wide range of common, commercially available and cheap aromatic al…

Understanding how molecular structure influences sodiation thermodynamics and electrochemical properties is important for the rational design of high-performance organic anode materials for sodium-ion batteries. In this work, density functional theory (DFT) calculations were employed to establish the structure–performance relationships governing the sodiation thermodynamics and electrochemical pr…

Drug repositioning against bacterial efflux pumps has classically relied on a single criterion: the predicted binding affinity for the target transporter. This approach overlooks a distinct failure modetranscriptional derepression of the pump's own expression, through inhibition of the associated transcriptional regulator. Here we propose a dual-criterion screening protocol, combining (i) a relat…

Inert aliphatic C–O bonds are ubiquitous in both natural and synthetic feedstocks, yet their direct functionalization remains a formidable challenge in sustainable synthesis. Here we report a tandem strategy that merges thermal zirconium-mediated deoxygenation of alkenyl ethers with visible-light-induced nickel-catalyzed cross-coupling. Through β-oxygen elimination and chain walking, readily avai…

BN-based materials in modern electronics, quantum photonics, and energy devices. Despite their technological importance, the atomistic mechanisms underlying its phase evolution remain poorly understood. Here, we use large-scale molecular dynamics simulations with a MACE-based machine-learning interatomic potential to investigate phase-transformation pathways in crystalline BN. Trained on high-fid…

Polyamide 6 and 66 (PA6/PA66) are the only commodity plastics with structural nitrogen (12.4 wt%), yet chemical recycling frameworks treat nitrogen fate as an uncontrolled byproduct. We extend Reaction Network Flux Analysis (RNFA) to a full C-H-O-N mass balance and introduce two new metrics—Nitrogen Atom Economy (NAE) and Nitrogen Footprint (NF)—enabling the first systematic nitrogen-centric opti…

Graph neural networks (GNNs) are increasingly used to estimate air pollution at unmonitored urban locations, but reported gains often conflate what a model is with what it sees. We present a heterogeneous, wind-aware graph attention network that embeds regulatory monitoring stations and traffic counters as distinct node types, and evaluate it under an information-parity protocol: six geostatistic…

In the present work, mercaptopropionic acid (MPA) stabilized silver nanoparticles (Ag@MPA) and Ag/Fe@MPA opto-magnetic nanocomposites were successfully synthesized through a facile and efficient chemical approach for potential applications in heavy metal ion sensing and remediation. FTIR studies confirmed the covalent binding of MPA onto the Ag nanoparticle surface through Ag–S linkage, while the…

Focused DNA-encoded libraries (DELs) yield higher hit rates and cleaner selection data than billioncompound collections, and are affordable enough to build for a single target. Designing one means choosing a few hundred synthons from a much larger pool, and in the split-and-pool format that choice is collective and irreversible: the library is the full combinatorial product, so each synthon's val…

Phenothiazine (PTZ)-based antipsychotic drugs are extensively metabolised in vivo, with S-oxidation representing a major metabolic pathway. Herein, we report the application of an optimised electrosynthetic (ES) S-oxidation strategy to three distinct classes of PTZ-based drug analogues: amino alkyl, piperidine, and piperazine-containing derivatives. The sulfoxide metabolites of the amino alkyl-co…

Rhenium(I) tricarbonyl complexes in their monometallic forms have been extensively studied, mainly for their potent inhibitory activity against cancer cells. In this study, we report the synthesis, photoluminescence, crystal structure, and in vitro biological screening of five (5) ligands and their corresponding metal complexes. Of the five ligands, three crystal structures were analysed (with on…

Transition-metal modification of cerium dioxide (CeO2) is widely employed to enhance catalytic performance through the creation of active sites, promotion of oxygen-vacancy formation, and improved oxygen mobility. All of these effects can be strongly influenced by the dynamic redistribution of dopant species under reaction conditions, a phenomenon that remains poorly understood. Here, we investig…

Herein, we report the synthesis of BSA coated Ni-NPs. The protein-coated NPs were employed as a nanocarrier (delivering magic shots of nutrients) where loading of metal ions (Fe2+, Cu2+, Mn2+, Mg2+, K+, Ca2+) and their subsequent release is established, as illustrated in Scheme 1. UV-Vis spectrophotometric and ICP-OES investigation revealed the effectiveness of the nanocarrier in not just loading…

Compound annotation in untargeted metabolomics relies on matching an experimental MS/MS spectrum against a reference library, and the quality of such libraries is routinely summarized by the proportion of spectrum pairs exceeding a similarity threshold. We show that this class of metric is structurally invalid. Analyzing 1,022,449 spectra covering 66,843 compounds from GNPS, MS-DIAL, and MassBank…

The accuracy of the Atlung Method for Intercalant Diffusion and Resistance (AMIDR) for determining solid-state lithium diffusion was evaluated using synthetic data generated with the Single Particle Model (SPM) and Doyle–Fuller–Newman (DFN) models implemented in PyBaMM. Under SPM conditions, the AMIDR model achieved single-digit errors across a wide range of parameters but exhibited significant f…

Despite sharing a common macromolecular foundation, synthetic polymers and sequencedefined biomacromolecules have historically evolved along distinct trajectories. Extending the principles of polymerization beyond synthetic materials to nature’s own sequence-defined polymers therefore remains a longstanding challenge. Here we address this challenge by developing a controlled chain-growth polymeri…

An extensive computational investigation has been carried out to determine aromaticity properties in 12 representative polycyclic aromatic hydrocarbon (PAH) compounds of various structural types: reference benzene; linear acenes (naphthalene, anthracene, tetracene); angular (phenanthrene); peri-condensed (pyrene, coronene, perylene, fluoranthene); curved (corannulene); doped by a heteroatom (quin…