RSS:ChemRxiv

ChemRxiv

RSS

RSS Feed

AI-Geared Universal Quantum Fluid Unit Processor

Chemical engineering operations involving fluid transport, mixing, reaction, and separation are governed by nonlinear transport phenomena that often render first-principles optimization analytically intractable at industrial scale. Consequently, many processes rely on empirically tuned equipment and static control strategies. This paper proposes an alternative process architecture explicitly designed for artificial intelligence (AI)–driven optimization. The approach decomposes a chemical pr...

— Gideon, Samid 2026-01-16 00:00:00

A foundational representation for an orchestrated lab

Self-driving laboratories (SDLs) promise accelerated scientific discovery and product development by closing the loop between robotic execution and AI/ML-driven decision making. In practice, however, SDL orchestration remains fragmented; workflows are typically encoded as laboratory-specific scripts or bespoke frameworks that are difficult to reproduce, maintain, or transfer across instruments and sites. As a result, many SDL implementations remain effectively one-off systems: hard to reprodu...

— Willi, Gottstein 2026-01-16 00:00:00

Supercritical CO2 Regeneration of Spent Ion Exchange Resins and Regenerant Destruction -- Towards Zero PFAS Waste

Per- and polyfluoroalkyl substances (PFAS) are commonly removed from wastewater matrices using ion-exchange resins (IXRs). This practice generates PFAS-laden solid waste, requiring disposal of spent sorbent and introducing long-term liability. We demonstrate a closed-loop strategy for treating spent macroporous and gel-type sorbents that integrates supercritical CO2 (scCO2)-enabled regeneration with end-of-life regenerant treatment. The scCO2-amended with ethanol and HCl achieves rapid and ne...

— Tatiana, Didenko 2026-01-16 00:00:00

Automated QSAR — how good is it in practice?

Over the past two decades, quantitative structure–activity relationship (QSAR) modeling has evolved substantially, driven by improved data accessibility, open-source descriptor generation, mature ma- chine learning libraries, and scalable cloud computing. Large-scale benchmarking studies using public datasets have demonstrated the feasibility of building predictive models across hundreds of endpoints. In parallel, automated machine learning (Auto-ML) approaches have emerged as a promising m...

— Ron S., Kenett 2026-01-16 00:00:00

Understanding Quantum Dot Photon Absorption: A Mechanism-Based Rationale for QD Optimization

We present a mechanistic framework to characterize photon absorption in quantum dots, enabling rational optimization of image sensor designs. Our analysis is based on the Analytic Path structured-field model, which treats both electrons and photons as extended electromagnetic structures rather than point particles. This resolves three critical issues: (1) the scale paradox—how nanoscale absorbers (10 nm) capture wavelength-scale photons (1500 nm), (2) the fragility problem—why purely magn...

— David Andrew, Sinclair 2026-01-16 00:00:00

Oxidative Neutralization of Nitric Oxide as a Trigger of Coronary Vasospasm: a Peroxynitrite-Centric, Redox–Bistable Framework

Coronary vasospasm may arise not as an isolated event, but as the terminal expression of a redox continuum in which progressive peroxynitrite-driven oxidative neu- tralization of nitric oxide (NO) undermines endothelial control of tone. Objective: To formalize a peroxynitrite-centric mechanism where the instantaneous NO/ROS ratio (rho) governs a bistable transition toward Rho-kinase (ROCK)-dependent Ca2+ sensitization. A minimal kinetic model links NO depletion, ONOO- accumulation, ROCK acti...

— riccardo, castagna 2026-01-16 00:00:00

Molecular Basis of Selectivity in Human Elastin-Binding Protein toward Elastin Peptides and Galactosugars

Elastin-derived peptides (EDPs) modulate key cellular processes through binding to the elastin-binding protein (EBP), yet the molecular basis underlying their differential activities remains unclear. In this study, we combined systematic molecular docking with duplicate 1 μs molecular dynamics (MD) simulations to characterize the binding modes and interaction networks of biologically active (LGTIPG, PGAIPG) and inactive (VVGPGA, VPVGGA, GGVPG) elastin-derived peptides (EDPs) within the V32 p...

— Stéphanie, Baud 2026-01-16 00:00:00

Systematic Ligand Modification Tunes the Stability and Reactivity of Copper Complexes for Electrocatalytic Reduction of Carbon Dioxide

ABSTRACT: Compared to the first-row transition metal complexes, such as Mn, Fe, Co, and Ni, the development of molecular copper electrocatalysts for CO2 reduction has been plagued by the instability of low-valent Cu intermediates, which is prone to undergo demetallation or aggregation. A series of rational and systematic ligand modifications were employed to transform a CO2-fixing yet electrochemically unstable pyridine-2,6-dicarboxamide copper complex into a robust system with enhanced stabi...

— Vincent C.-C., Wang 2026-01-16 00:00:00

A Minimal Computational Workflow for CDR-H3-Inspired Cyclic Peptide Design Targeting an Antibody-Defined Epitope

Antibody therapeutics can effectively target protein–protein interactions; however, translating antibody recognition motifs into short peptide ligands remains challenging due to the loss of conformational control outside the antibody framework. In particular, CDR-derived peptides often require additional constraints to approximate antibody-defined binding geometries. Here, we present a minimal computational workflow for the design and filtering of short cyclic peptides inspired by an antibo...

— Taiki, Kojima 2026-01-16 00:00:00

Sol-Gel Synthesis of NiO nanoparticle using Excess CO2 Acidification(ECA)

A novel sol–gel-based Excess CO₂ Acidification (ECA) method was proposed to synthesize uniform metal oxide nanoparticles with consistent size, morphology, and mesoporosity. In this method, CO₂ was over-sparged into a buffered KOH solution to generate an acidic bicarbonate buffer, followed by addition of metal precursor solutions and controlled reduction of CO₂ concentration established a proton concentration gradient. This approach ensures homogeneous sol–gel reactions, prevents loc...

— HongKi, Yoon 2026-01-16 00:00:00

BN-Engineered Quasi-2D Fullerene Monolayers as High-Performance Platforms for Volatile Organic Compound Capture and Detection

This study employs first-principles density functional theory (DFT) to investigate the adsorption behaviour of volatile organic compounds (VOCs) on pristine and BN-doped quasi-two-dimensional (qTP) C60 fullerene sheets. Three models—undoped C60 , single BN-pair doped (C58 B1 N1 ), and multi-pair doped (C50 B5 N5 )—were systematically analyzed to evaluate structural stability, electronic modulation, and adsorption characteristics. Results reveal that single-pair BN doping drastically enhan...

— VIVEK, YADAV 2026-01-16 00:00:00

The emergence of chirality in time and space: transient asymmetry in supramolecular polymers triggered by visible light

Asymmetry is a fundamental property in the molecular organization of life, but how it emerges and propagates remains elusive. One-dimensional assemblies formed through reversible, non-covalent interactions can adopt helical confor-mations and reorganize slowly, making them powerful model systems for studying the emergence and persistence of asym-metry in aqueous environments. Recent studies have shown that chiral surfactants can transfer their stereogenic information inducing a helical bias i...

— E. W. , Meijer 2026-01-16 00:00:00

How flexible is a DNA duplex ? An investigation by NMR relaxometry and molecular dynamics simulations

Nucleic acids are central to many bio-molecular processes central to cellular life, yet characterising their molecular motions and fluctuations with atomic resolution can be challenging. To tackle this, we introduce high resolution relaxometry, combined with high field nuclear spin relaxation as a powerful tool to probe the motions. With this approach we identify motions occurring both on the picosecond and low nanosecond time-scales. By integrating these results with molecular dynamics simul...

— Fabien, Ferrage 2026-01-16 00:00:00

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the influence of the underlying QM method and charge partitioning scheme on these electrostatic quantities...

— Heather J., Kulik 2026-01-16 00:00:00

PFAS Degradation by UV/Sulfite: Mechanisms, Pathways, and Products after the Initial Reductive Defluorination

The global pollution by per- and polyfluoroalkyl substances (PFAS) requires solid advances in technology development and mechanistic understanding for PFAS degradation. The UV/sulfite method that produces hydrated electron (eaq−) has demonstrated excellent performance, but the mechanisms remained largely elusive. Although an eaq− is required to initiate the degradation, the reductive hydrodefluorination (C–F→C–H) is merely a minor pathway. Some extensively observed phenomena, such a...

— Dandan, Rao 2026-01-16 00:00:00

Data-Driven Transfer Learning Across MOF-Derived Zirconia Polymorphs

Despite extensive investigation of metal-organic framework (MOF) derived materials over the last 20 years, no systematic approach to predict the structural properties of the derived metal oxides is available. We present an integrated machine learning (ML) approach leveraging Smooth Overlap of Atomic Positions (SOAP) and multiple ML models, including Kernel Ridge Regression (KRR), to predict thermally derived zirconium dioxide (ZrO2) polymorph from diverse Zr-based precursors. By a systematic ...

— Joerg, Jinschek 2026-01-16 00:00:00

Engineering Avidin-Functionalized Gold Nanoparticles for LIGMA: A Cationic Isotachophoresis-Driven Lateral Flow Assay

Lateral flow assays (LFAs) are widely used for rapid, point-of-care diagnostics but struggle with sensitivity in part due to passive migration and interference from high-abundance serum proteins. Here, we introduce the Lateral Isotachophoresis-Guided Migration Analysis (LIGMA) assay, a novel diagnostic platform that leverages cationic isotachophoresis (+ITP) to enhance biomolecular separation and detection in LFAs. Using avidin-functionalized gold nanoparticles (AV-S-GNPs) as positively charg...

— Wen-Ji, Dong 2026-01-16 00:00:00

Strategic functionalization of benzylic C(sp3)–H bonds: Unlocking the potential for Enantioselective δ-lactonization

Recent advancements in bio-inspired Mn-catalyzed directed oxidations of carboxylic acids have provided promising pathways for the synthesis of a wide variety of chiral Ɣ-lactones. In our current study, however, we have established a catalytic route using 0.25 mol% of electron-rich Mn-complex (MndMMbpbp) that redirects the lactonization reaction to the δ-position, with high enantiomeric excess (over 80%). To the best of our knowledge, enantioselective oxidative δ-lactonizations have not bee...

— Robertus, Klein Gebbink 2026-01-16 00:00:00

Theoretical Approach for Modeling Non-Steady-State Nucleation Kinetics in Solutions and Melts

In this work, it is shown that classical nucleation theory (CNT) is readily modified to account for out-of-equilibrium effects that, in many cases, best describe reality. The impact on the nucleation kinetics of two different scenarios are considered: (1) the gradual loss of solution supersaturation during crystallization and (2) the non-instantaneous sample thermalization upon melt quenching. Both cases introduce non-steady-state conditions that must be appropriately captured by the propo...

— Peter, Skrdla 2026-01-16 00:00:00

Fitting of Unary Isotherms in MOFs and Zeolites: Are Saturation Capacities and Freundlich Exponents Temperature-Dependent?

Microporous crystalline adsorbents such as zeolites, and metal-organic frameworks (MOFs) have potential use in a wide variety of separations applications. The evaluation of the separation performance requires the measurement of data on unary isotherms of the guest molecules in the microporous host materials; such measurements are usually conducted for a range of temperatures. The experimental data on the unary isotherms may be fitted with a variety of models such as 1-site Langmuir , 1-site ...

— Rajamani, Krishna 2026-01-16 00:00:00

Breaking the ASF Constraint: Catalytic Surface Resonance as a Route to Controlled Chain-length Selectivity

The Anderson–Schulz–Flory (ASF) distribution provides a statistical description of Fischer–Tropsch (FT) product selectivity under steady-state conditions. While optimization of FT product selectivity through control of the ASF chain-growth parameter α has been widely studied, this approach inherently relies on steady-state assumptions. In this work, we introduce the first application of the nonlinear frequency response (NFR) framework to catalytic surface resonance, to analyze and pred...

— Rimon, Dawidowicz 2026-01-16 00:00:00

ScopeMap: An AI-Assisted, Human-in-the-Loop Workflow for Mapping Reaction Scope and Boundaries

Assessing the generality of synthetic methods is a cornerstone of organic chemistry, yet traditional manual selection and current optimization-driven algorithms often fail to delineate reaction boundaries, clustering instead in high-reactivity regions. Herein, we introduce ScopeMap, an iterative, human-in-the-loop workflow designed to efficiently map functional limits rather than merely maximizing performance. Leveraging a modified Centroidal Voronoi Tessellation (CVT) algorithm with a dynami...

— Sanzhong, Luo 2026-01-16 00:00:00

Monolithic Photoanodes of PTQ10:L8-BO with Improved Stability for Solar Water Oxidation and Enhanced Unassisted Water Splitting

Monolithic photoelectrodes are a promising way to exploit the excellent optoelectronic properties of organic polymer:non-fullerene bulk-heterojunctions (BHJ) for photoelectrochemical applications. However, the high voltage losses, poor photochemical stability and high synthetic complexity of the most commonly used polymer:non-fullerene combinations have limited their full potential. Here, we address these limitations by introducing a BHJ comprising the low-synthetic-complexity polymer PTQ10 a...

— Salvador, Eslava 2026-01-16 00:00:00

Dual Determination of Nitrogen Content and Nitration Site Distribution in Nitrocellulose via HSQC NMR

We report the successful NMR characterisation of cellulose trinitrate (CTN) and preliminary findings for cellulose dinitrate (CDN). We also present initial work towards a 15-second reagent-free methodology for the estimation of degree of nitration (DoN) in mixed nitrocellulose samples, using grouped integrals from 1H NMR. This offers a pathway to resolve polymolecularity challenges in nitro-polysaccharide analysis, supporting the development of high-performance nitrocellulose membranes for e...

— James, Boxall-Clasby 2026-01-16 00:00:00

The Designed Synthesis of Unsymmetrical (Deuterated) 1,1-Diarylethylenes via Simple Sequential Coupling of Arenes and Aldehydes

A practical and efficient method for synthesizing unsymmetrical (deuterated) 1,1-diarylethylenes is reported. The strategy relies on simple and selective sequential coupling processes in which (1) commercially available arenes react with aldehydes to form regioselective benzhydryl phosphonium salts, (2) followed by a chemoselective Wittig-type olefination with (deuter-ated) formaldehyde. This approach affords (deuterated) 1,1-diarylethylenes in good yields with high levels of isotopic in-corp...

— Amit, Garti 2026-01-16 00:00:00

Ultrafast Water Permeation through Densely Fluorinated Single Chain Nanoparticle Foldamer Channels

Biology uses folded polymeric chains to perform complex tasks, from scaffolding catalytic enzymes to creating highly selective transmembrane channels. Aquaporins are a class of transmembrane channels that can strictly exclude the transport of salts, whilst allowing exceptional rates of water transport (up to 3 x 10^9 water molecules per channel per second). These biological water channels, and the recently described artificial water channels they have inspired, provide a potential route to le...

— Andreas F. M., Kilbinger 2026-01-16 00:00:00

Coarse-Grained Simulations Predict Thermosensitivity and Hydrolytic Degradation of Vinyl Copolymers Obtained by Radical Ring-Opening Polymerization

Thermosensitive vinyl polymers with an upper critical solution temperature (UCST) have gained particular attention in drug delivery applications. However, since the UCST is strongly influenced by various parameters (e.g., copolymer composition, molar mass, concentration, presence of salt), exploring the full range of possibilities to develop effective polymer-based nanocarriers with precisely controlled UCST properties adapted to each biomedical application is very challenging. These developm...

— Yingmin , Jiang 2026-01-16 00:00:00

Theoretical Insights into Energetics and Structural Modulation of Dipeptides through Ionic Liquid [EMIM][TFSI] Interactions.

Protein functionalization is intrinsically solvent-dependent, with Ionic Liquids (ILs) capable of significantly perturbing protein dynamics through interactions with peptide backbones. As correlated motion of peptide regulates intramolecular signal transmission, IL–dipeptide interactions critically influence protein structure and functional regulation, emphazising the importance of their molecular-level investigation. In this study, we considered a set of dipeptides (AA) classified as neutr...

— TANAY , DEBNATH 2026-01-16 00:00:00

Antimicrobial peptides produced by probiotic and biotechnologically significant bacillus species

Background: Antimicrobial peptides (AMPs) of bacterial origin are considered as a promising alternative to traditional antibiotics and a good solution to the problem of antibiotic resistance. Additionally, many of them exhibit other types of biological activity. Therefore, in recent years, the interest of researchers in AMPs has increased significantly. We conducted a systematic review of the scientific literature on antimicrobial peptides (AMPs) produced by probiotic and biotechnologically s...

— Oksana , Knysh 2026-01-16 00:00:00

Stereospecific nucleophilic substitution at all-carbon quaternary centers of 3,3-dialkylcyclobutanones with chloride

We investigated stereospecific nucleophilic substitution of optically active 3,3-dialkylcyclobutanones with chloride ion to afford ring-cleaved 3-chloro-3,3-dialkyl ketones in the presence of TiCl4 and Me3SiCl. Optically active substrates were prepared by optical resolution of racemic cyclobutanones through CBS reduction, chromatographic separation, and oxidation. A high degree of stereospecific inversion of configuration at the quaternary carbon center (from er = 98:2 to 91:10) was observed ...

— Tomoyuki, Yoshimura 2026-01-16 00:00:00

The Role of Oxygen Excess on Fluoride Intercalation in Ruddlesden–Popper Electrodes for Fluoride Ion Batteries: The Case of LaSrMnO4

Ruddlesden–Popper–type compounds are particularly attractive electrode materials for fluoride-ion batteries. Among them, LaSrMnO4 has received significant attention due to its high fluoride incorporation capability and lower environmental impact compared to nickel- and cobalt-based analogues. In this work, neutron diffraction data are used to provide an experimental visualization of fluoride-ion diffusion in this class of materials, through Maximum Entropy Method (MEM) and Bond Valence Si...

— Davide, Ceresoli 2026-01-16 00:00:00

Digitized dataset of aqueous dissociation constants

The acid dissociation constant (pKa) quantifies the acidity of a compound, which is crucial for applications including drug design, environmental fate studies, and chemical synthesis. However, high-quality open-source digital pKa datasets are scarce, which limits the ability for researchers to search for properties of individual compounds, while also limiting the potential of data-driven predictive models. In this work, we release the IUPAC Digitized pKa Dataset, a digital version of a critic...

— William, Green 2026-01-16 00:00:00

Anion and cation (co-)intercalation behavior from an inorganic molten salt for dual-ion batteries

Long duration energy storage is needed to accelerate decarbonization. Lithium-ion batteries are currently state-of-the-art but require costly transition metal oxide cathodes, which can limit their scalability. Dual-graphite batteries are a promising battery chemistry that pairs a graphite anode with a graphite cathode, where cation and anion intercalation occurs, respectively. Conventional small molecule-based electrolytes face safety issues due to their flammability and volatility and limit ...

— Seunga, Heo 2026-01-16 00:00:00

Prediction and Determination of Monolayer Structure in Binary Alkanethiol/Carboxylic Acid Ligand Mixtures on Gold Nanoparticles

Controlling multi-ligand assembly on nanoparticles (NPs) is critical for developing advanced nanomaterials for sensing, diagnostics, and therapy. Despite the importance of designing nanomaterials with tailored interfaces, it remains poorly understood how the physical and chemical driving forces will influence monolayer morphology for a variety of chemically functional ligand mixtures. To address this issue, we examine a series of binary monolayers composed of linear alkanethiols and mercaptoc...

— Kateri H., DuBay 2026-01-16 00:00:00

NucleoPhi: A Transferable Force Field for Modified Nucleic Acids Enabling Atomistic Simulation–Driven Oligonucleotide Design

Accurate and transferable force fields are essential for reliably simulating both natural and chemically modified nucleic acids at atomistic resolution. However, there is no unified framework to consistently parameterize force fields across the wide range of sugar, base, and backbone or linker modifications commonly used in therapeutic oligonucleotides. Building on a generalized protocol, we develop force field parameters for the 2'-fluoro, 2'-O-methyl, and 2'FANA ribose modifications, as wel...

— David, Pekker 2026-01-16 00:00:00

Tuning supported Fe-Ag catalysts for selective acetylene hydrogenation: A combined experimental and computational study

We report the use of Fe–Ag bimetallic nanoparticles supported on α-Al₂O₃ as tunable highly active and selective catalysts for the semihydrogenation of acetylene in ethylene rich streams. The addition of silver enhances the ethylene selectivity. Experimental evidence was supported by DFT calculations predicting Gibbs free energies and adsorption energies as a function of catalyst composition. Comprehensive characterization was carried out using ICP, XRF, XRD, N₂-physisorption, TPR, ST...

— Hongbin, Zhang 2026-01-16 00:00:00

Multifaceted Lewis Acidity of a High-Valent Cu(III) complex

Copper(III) compounds are of crucial importance in biological systems and aerobic oxidative processes, whereas their Lewis acidity, a key reactivity feature, is barely studied. Herein we report the multifaceted reactivity of the copper(III) hydroxide tetramer [Cu(OH)(CF3)2]4 with amide or phosphine oxide Lewis bases to give dimeric adducts with different types of metal-ligand coordination. Addition of weak Lewis bases (solvents) leads to the formation of adducts with µ2-coordination of the ...

— Alexandre, Millanvois 2026-01-16 00:00:00

From Cation Order to Disorder: Unlocking Ion Transport Pathways in Li-Zn-Zr-Cl Halospinels

Lithium metal chloride halospinels of the general formula Li2MCl4 are a promising class of earth-abundant ion conductors for all-solid-state batteries. However, poor room-temperature ionic conductivity has historically limited their use in practical applications. Here, we substitute Zr4+ into Li2ZnCl4 along the series Li2−2x/3Zn1−xZr2x/3Cl4 (x = 0, 0.1, 0.3, 0.6, 0.9, and 1.0) to understand how cation disorder and vacancy tuning impacts ion transport in “normal” halospinels. Aliovalen...

— Annalise, Maughan 2026-01-16 00:00:00

The nodal structure of π-orbitals is mapped in the interaction energy of π-stacked acene dimers

We explain that the repulsive contributions to intermolecular interactions have a decisive influence on the energetic preference on prototypical π-stacked structures of acene dimers. Remarkably, this results from the wave nature of the respective π- orbitals which is rationalized by a partitioning of the exchange repulsion energy, Exr, into orbital-orbital contributions. The latter was recently proposed as the Molecular Orbital-Pair Contributions to the Exchange repulsion (MOPCE) approach. ...

— Andrea, Buchwald 2026-01-16 00:00:00

Ab Initio Polariton Transport Dynamics with the Classical Path Approximation

We present an ab initio framework for simulating polariton transport dynamics based on the classical path approximation (CPA). The quantum dynamics of polariton transport involves simulating many electronic degrees of freedom—often numbering in the hundreds to thousands—making a fully ab initio treatment of the dynamics computationally expensive. We demonstrate that the CPA, which reduces the number of electronic structure computations needed, is well-suited for polaritonic systems becaus...

— Elious , Mondal 2026-01-16 00:00:00

Repurposing Dna-Binding Proteins as Molecular Actuators in Synthetic Systems Through Proximity-Driven DNA Reactions

DNA-binding proteins (DBPs) play central roles in gene regulation by recognizing specific DNA sequences, yet their function in synthetic molecular systems is typically limited to transcriptional control or sequence-specific binding. Here we describe a proximity-driven molecular framework that couples DBP–DNA recognition to DNA strand displacement reactions, enabling DNA-binding proteins to act as sequence-selective inputs for synthetic nucleic acid reaction pathways without modification of ...

— Sofia, Marzari 2026-01-16 00:00:00

Synthesis of microbial-derived octadecanoids

The gut microbiome is increasingly being shown to exert multiple biological effects upon the host. This activity can occur via the production of microbial-derived metabolites. Gut bacteria have been demonstrated to convert dietary polyunsaturated fatty acids (PUFAs) into oxygenated metabolites called oxylipins, which can exert potent lipid mediator functions. The products derived from C-18 fatty acids are collectively known as octadecanoids and have been shown to associate with multiple disor...

— Mats, Hamberg 2026-01-16 00:00:00

N2O as reactant rather than pollutant at wastewater treatment plants: Life Cycle Assessment and Techno-Economic Analysis of N2O-to-phenol

N2O emissions-reducing technologies are essential to reduce wastewater treatment plant (WWTP) greenhouse gas (GHG) emissions. In this study, we perform a life cycle assessment (LCA) and techno-economic analysis (TEA) of a technology that intentionally produces N2O from WWTP N and uses this gas as an oxidant in the production of phenol and co-product N2. We compare the cost and sustainability of producing phenol and N2 with this technology and via conventional routes (cumene-to-phenol, cryogen...

— George, Wells 2026-01-16 00:00:00

Molecular Simulation Study of Penetrant Diffusion in Vitrimer Networks

The diffusivity of penetrants in polymer networks can be tailored by network topology, which is relevant to applications such as chemical separation membranes or the design of barrier coatings. Recent studies on permanent polymer networks have revealed that how crosslinking affects both segmental relaxation and the entropic mesh confinement, and consequently both physical phenomena affect penetrant diffusive dynamics. We build on this finding and investigate how penetrant diffusion occurs in ...

— Tsai-Wei, Lin 2026-01-16 00:00:00

Cellular Target Engagement and Dissociation Kinetics of Class I Selective HDAC Inhibitors

Histone deacetylases (HDACs) 1-3 are key regulators of gene expression and represent important therapeutic targets in cancer, neurodegenerative, and immune disorders. Many potent class I HDAC inhibitors display slow- and tight-binding kinetics, which profoundly influence their efficacy and pharmacodynamics. In particular, their dissociation rate (off kinetic) is critical, since prolonged target engagement greatly influences drug efficacy in vivo. However, the off-kinetics of HDAC inhibitors a...

— Linda, Schäker-Hübner 2026-01-16 00:00:00

YBi₂O_3.5+δSe_1-xCl_x: A family of semiconductors with a charge- and defect-tunable triple fluorite layer

Abstract: The design and development of new materials is crucial for advanced next-generation technologies, necessitating the modification of materials with tuneable atomic and electronic frameworks. This is often achieved by addition or replacement of metals and cations. Substitution of anions is also possible; here, we present the YBi₂O_3.5+δSe_1-xCl_x family which represent a new class of layered mixed anionic semiconductor materials with complete substitution of Cl by Se charge balanced by ...

— Ieuan, Seymour 2026-01-16 00:00:00

K5Ir: Reduced Iridium Stabilized in a High-Pressure Semimetal

Alkali binary compounds offer a way to expand our understanding of the periodic table. Specifically, the redox inert nature of these cations, even within some intermetallic compounds, enables one to access exotic oxidation states. Prior work on semiconducting alkali aurides(I-) and platinides(II-) containing transition metal anions stimulated theoretical predictions of the monatomic iridide(III-) anion by reduction of iridium with alkali metals under pressure. We tested these predictions by r...

— Danna, Freedman 2026-01-16 00:00:00

Metabolic glycoengineering enables fluorine-18 radiolabeling of T lymphocytes via dual-bioorthgonal chemistry

The ability to track therapeutic cells is critical for advancing adoptive cell therapy (ACT). Positron emission tomography (PET) offers sensitive and quantitative imaging, yet improved cell radiolabeling strategies are sorely needed. We report a metabolic glycoengineering (MGE) approach that installs azide moieties on Jurkat T lymphocyte surface using the canonical derivative Ac₄ManNAz, enabling bioorthogonal radiolabeling via strain-promoted azide– alkyne cycloaddition (SPAAC) and invers...

— Susanna, Fagerholm 2026-01-16 00:00:00

Switchable N–H vs C3–H Carboxylation of Indoles using Dual-Function Reagents

The carboxylation of indoles through a CO2 transfer reaction with carboxylate salts is described. By altering the reaction conditions either N–H or C3–H carboxylation can occur. The reaction is also applicable to the carboxylation of other indole derivatives and amines. The relevance of this procedure is further demonstrated through the preparation and carbon isotope labeling of several biologically relevant carboxylated indoles/amines.

— Charles, Elmore 2026-01-16 00:00:00

Regiodivergent N1- and C3- Carboxylation of Indoles

Regioselective carboxylation of indoles using CO₂ remains a long-standing challenge, particularly for achieving controllable access to both N1- and C3-carboxylated products under unified conditions. Herein, we report a temperature-controlled, regiodivergent strategy for indole carboxylation enabled by cesium triphenylacetate as a benign CO₂-transfer reagent. This metal-free protocol allows selective N1- or C3-carboxylation from the same indole substrates simply by adjusting the reaction t...

— Guiqing, Xu 2026-01-16 00:00:00