jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Aleksander R. Bena | Bartholomäus Pieber
Source: ACS Catalysis (article, 2025-12-24)
Field: Chemistry — Organic Chemistry

Advances in Ni <sup>I</sup> /Ni <sup>III</sup> -Catalyzed C(sp <sup>2</sup> )–Heteroatom Cross-Couplings C-(sp<sup>2</sup>)-heteroatom couplings operating via Ni<sup>I</sup>/Ni<sup>III</sup> catalysis have emerged as an alternative to canonical Pd<sup>0</sup>/Pd<sup>II</sup> systems that require complex ligand architectures. Despite intensive research efforts during the past decade, catalytic methods employing this approach are still mostly confined to activated starting materials and require high catalyst loadings due to the low catalytic activity of Ni<sup>I</sup> and undesired catalyst deactivation events. This article highlights recent advances in the field toward solving these long-standing challenges. We survey strategies that streamline the generation of catalytically competent Ni<sup>I</sup> species from bench-stable Ni<sup>II</sup> precatalysts, and discuss mechanistic studies that shed light on deactivation pathways and the rate-determining oxidative addition of aryl halides. In the final section, we highlight recently developed synthetic methodologies, which provide evidence that limitations can indeed be addressed by working at elevated temperatures, employing alternative electrophiles, harnessing the benefits of additives, or fine-tuning the metal's reactivity through the ligand field. Catalysis ; Reactivity (psychology) ; Ligand (biochemistry) ; Oxidative addition ; Field (mathematics) ; Aryl Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Nils Bäumer | Soichiro Ogi | Shigehiro Yamaguchi
Source: ChemRxiv (preprint, 2025-01-20)
Field: Materials Science — Materials Chemistry

Elucidating the Boundary of Intercalation vs. Sequestration in Supramolecular Polymers by Retrosynthetic Design Towards the Construction of Complex Supramolecular Systems Controlled social self-sorting by intercalation can offer distinct properties at the supramolecular level that go beyond the sum of its parts. Likewise, controlling narcissistic self-sorting by sequestration can induce unique system properties such as dilution-induced self-assembly. In contrast, the interface between the two extreme cases has hitherto remained underexplored and clear design rules remain elusive. Herein we demonstrate that by fine-tuning the molecular similarity of supramolecular synthons in a complex system, intricate control over concerted supramolecular equilibria can be achieved. By reducing the molecular similarity, a former intercalator can be tuned to become a strong or weak sequestrators. As a consequence, either uncommon dual supramolecular sequestration or an unprecedented competitive hybrid mechanism between sequestration and intercalation in tertiary mixtures could be demonstrated. We are hopeful that the results presented herein will contribute to the development and understanding of concerted processes in complex supramolecular systems. Supramolecular chemistry ; Intercalation (chemistry) ; Retrosynthetic analysis ; Boundary (topology) ; Materials science ; Chemistry ; Stereochemistry ; Organic chemistry ; Mathematics ; Molecule Silicone and Siloxane Chemistry ; Mesoporous Materials and Catalysis ; Supramolecular Self-Assembly in Materials
Authors: Shinichi Nishihaya | Malcolm J. A. Jardine | Hadass S. Inbar | Aranya Goswami | Jason T. Dong | Aaron N. Engel | Yu-Hao Chang | Connor P. Dempsey | Makoto Hashimoto | Dong-Hui Lu | Noa Marom | C. J. Palmstrøm
Source: Physical Review Materials (article, 2025-04-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Near-half-metallic state in the half-Heusler PtMnSb film on a III-V substrate The interplay between half-metallic ferromagnetism and spin-orbit coupling within the inversion-symmetry-broken structure of half-Heuslers provides an ideal platform for various spintronics functionalities. Taking advantage of good lattice matching, it is highly desired to epitaxially integrate promising Heuslers into III-V semiconductor-based devices. PtMnSb is one of the first half-Heuslers predicted to be an above-room-temperature half-metal with large spin orbit coupling, however, its half-metallicity and potential as a spintronics material has remained elusive due to lack of high quality samples. Here we demonstrate epitaxial growth of single crystal PtMnSb(001) film on GaSb(001) substrates using molecular beam epitaxy. Direct observation of the band structure via angle-resolved photoemission spectroscopy and many-body perturbation theory within the quasi-particle self-consistent GW approximation (QPGW) reveals that PtMnSb hosts rather a near-half-metallic state with both spin bands crossing the Fermi level and with high spin polarization over 90%. Temperature dependence of magnetization also shows an anomalous enhancement below 60 K, which can be associated with the development of such a near-half-metallic state at low temperatures. Epitaxial growth of high-crystalline PtMnSb on a III-V paves the way for systematic clarification of its spin transport properties with fine-tuning of strain in heterostructure devices. Materials science ; Substrate (aquarium) ; Metal ; State (computer science) ; Metallurgy ; Computer science Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Masoud Mohammadi | Mohammad Soleiman‐Beigi
Source: Inorganic Chemistry Communications (article, 2025-11-29)
Field: Chemistry — Organic Chemistry

Synthesis and characterization of a novel magnetic metal-organic framework supported palladium: a recoverable catalyst for biaryl synthesis Catalysis ; Aryl ; Palladium ; Phenylboronic acid ; Metal-organic framework ; Halide ; Steric effects ; Reusability ; Selectivity Catalytic Cross-Coupling Reactions ; Multicomponent Synthesis of Heterocycles ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Joan Cardona | Andrés Solé | Pablo Mella | Daniel Aravena | Javier Ruiz‐Hidalgo | Silvia Gómez‐Coca | Eliseo Ruíz
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring hyperfine coupling in molecular qubits Molecular qubits represent a promising avenue for advancing quantum sensing and computing technologies, yet significant challenges remain in optimising their performance. Hyperfine coupling has a critical influence on molecular qubit properties. While previous studies have exhaustively investigated this phenomenon, a comprehensive understanding of the underlying mechanisms across different systems remains elusive. A benchmark test was performed using DFT to assess which methodology worked best to accurately predict hyperfine coupling constants in molecular qubits predominantly composed of V<sup>IV</sup> and Cu<sup>II</sup>. We systematically analysed the decomposition of hyperfine coupling and examined how variations in coordination sphere and molecular geometry impact dipolar, isotropic and spin-orbit contributions. By modelling diverse systems, we demonstrate how molecular design can fine-tune hyperfine coupling contributions, either minimising overall interaction or enhancing coupling along specific axes. This study provides useful insights into the structure-property relationships governing hyperfine coupling mechanisms and assesses the accuracy of different choices of density functional, basis sets and relativistic corrections in the prediction of hyperfine coupling constants. Qubit ; Hyperfine structure ; Coupling (piping) ; Hyperfine coupling ; Physics ; Chemical physics ; Quantum mechanics ; Materials science ; Quantum Magnetism in coordination complexes ; Quantum and electron transport phenomena ; Quantum Information and Cryptography
Authors: Shangrong Tan | Zhuo Yao | Hong Huang | Zechen Liu | Shiqi Guo | Xilei Zhao
Source: Journal of Electronic Materials (article, 2025-01-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Performance Supercapacitor Electrode Materials: Cu/MnXx (X = O, S, C)-rGO Nanocomposites Derived from CuMn-BTC Metal–Organic Framework Supercapacitor ; Nanocomposite ; Materials science ; Graphene ; Carbonization ; Oxide ; Capacitance ; Electrochemistry ; Chemical engineering ; Nanotechnology ; Electrode ; Composite material ; Scanning electron microscope ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Conducting polymers and applications
Authors: Kayelvily Sadaiyandy | Shahid Bashir | M. Pershaanaa | V. N. Elill | K. R. Murali | Sachin Sharma Ashok Kumar | Khadija Hasan | Thibeorchews Prasankumar | S. Ramesh | K. Ramesh
Source: Ionics (review, 2025-08-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A review on redox hydrogel electrolyte for energy storage devices Energy storage ; Electrochemical energy storage ; Electrolyte ; Redox ; Electrochemistry ; Materials science ; Nanotechnology ; Supercapacitor ; Electrode ; Chemistry ; Metallurgy ; Physics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Conducting polymers and applications
Authors: Nenad Janković | Emilija Milović | Ana Rilak Simović | Sebastian Baloš | Nenad Ignjatović | Miroslav Cvetinov | Miroslav Hadnadjev | Dušan Milivojević
Source: Journal of Polymers and the Environment (article, 2025-04-10)
Field: Materials Science — Biomaterials

Synthesis of Organogels Loaded with Biginelli Twins Derived from Vanillin: Antioxidative Potential for Wound and Skin Protection Materials science ; Vanillin ; Biginelli reaction ; Thiourea ; Organic chemistry ; Combinatorial chemistry Supramolecular Self-Assembly in Materials ; Photochromic and Fluorescence Chemistry ; Polydiacetylene-based materials and applications
Authors: Sanjivani S. Panditkar | Anita Shekhawat | D. Saravanan | Prajakta Waghe | Wasudeo B. Gurnule
Source: Journal of Applied Polymer Science (article, 2025-07-18)
Field: Materials Science — Biomaterials

Cefixime‐Loaded Fibrous Composite of Polyvinyl Alcohol and Dextran for Pharmaceutical Applications ABSTRACT Bacterial infections, including sepsis, pose a significant challenge to healthcare systems worldwide due to the risks of antibiotic resistance and treatment inefficacy associated with improper dosing. Cefixime, a broad‐spectrum antibiotic, can potentially treat various bacterial infections, but its clinical application is limited by rapid degradation and low solubility. This study aimed to fabricate and evaluate nanofibers containing cefixime through electrospinning of polyvinyl alcohol (PVA) and dextran emulsion for use in controlled drug delivery. The PVA‐dextran nanofiber matrix was synthesized using electrospinning, which enables fine‐tuned drug release by creating nanofibers with high surface area and porosity. Characterization of the nanofibers is performed using FT‐IR, XRD, and SEM to confirm drug encapsulation, and thermogravimetric analysis is utilized to assess thermal stability. Antibacterial studies are performed which show effective results in the form of inhibition zones. The zone of inhibition (ZOI) for E. coli was measured to be 3.0 ± 0.05 cm. Preliminary results indicate that cefixime‐loaded PVA/dextran nanofibers demonstrate enhanced drug stability up to 200°C, offering potential as an efficient delivery system that could minimize dosing frequency and potentially reduce antibiotic resistance development with a drug dose of 0.1 mg/mL of the solution used for synthesis. This study contributed to the advancement of nanofiber‐based drug delivery systems, offering a promising approach for localized and sustained antibiotic release. Polyvinyl alcohol ; Thermogravimetric analysis ; Nanofiber ; Cefixime ; Electrospinning ; Materials science ; Dextran ; Drug delivery ; Thermal stability ; Vinyl alcohol ; Chemical engineering ; Biomedical engineering ; Cephalosporin ; Antibiotics ; Chemistry ; Polymer ; Composite material ; Nanotechnology ; Chromatography ; Medicine Electrospun Nanofibers in Biomedical Applications ; Membrane Separation Technologies ; Advanced Sensor and Energy Harvesting Materials
Authors: D. Yi | Zhou Zuo | Kai Wang | R. Pan | Xiaomeng Chu | Zhijiang Li | Shaojie Liu | Zhenhua Shang
Source: ChemistrySelect (article, 2025-10-01)
Field: Materials Science — Polymers and Plastics

High Transparency and Colorless Polyimide Films Derived from Aliphatic‐Chain Containing Diamine for Display Technology Abstract The transparent flexible substrate is vital for flexible displays, acting as both a carrier and a support. This study presents a molecular design strategy to enhance the optical and dielectric properties of colourless polyimide (CPI) films by incorporating flexible alkyl segments. First, we designed and synthesized three diamine monomers with varying alkyl chain lengths, and then polymerized them with commercially available 6FDA (2,2′‐bis(3,4‐dicarboxyphenyl) hexafluoropropane dianhydride) via solution polycondensation to produce a series of colorless polyimide films. To further fine‐tune the material properties, controlled copolymerization with fluorinated diamine TFMB (2,2′‐bis(trifluoromethyl)‐4,4′‐diaminobiphenyl) was performed, resulting in advanced CPIs with superior optical clarity and dielectric properties (ε = 2.8 ∼ 3.5, tanδ = 0.01 ∼ 0.02 at 1 MHz). The TDA‐CPI‐2 film (18 µm) demonstrated high optical transparency ( T 400 = 82.9%, haze = 0.28, YI = 0.73) with a UV cut‐off at 340 nm. It exhibited low water absorption (1.89%) and a hydrophobic surface (contact angle of 80.84°), ensuring stable dielectric performance under varying humidity conditions. The film maintained excellent thermal ( T g = 172.4 °C, Td5% = 491.4 °C) and mechanical properties (tensile strength of 74.5 MPa, modulus of 1.37 GPa), while being solution‐processable for practical applications. This work offers a versatile approach to developing high‐performance CPI films for advanced optoelectronic flexible display devices. Polyimide ; Diamine ; Dielectric ; Alkyl ; Monomer ; Condensation polymer ; Polymer ; Substrate (aquarium) ; Copolymer Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Silicone and Siloxane Chemistry
Authors: Yuting Song | Zibo Wei | Cheng Liu | Beili Lu | Jiuxuan Zhang | Jiuzhou Cui | Jian Liu | Biao Huang | Jiayu Tao
Source: Synthetic Metals (article, 2025-09-16)
Field: Materials Science — Polymers and Plastics

Binary-encoded conjugated polythiophenes with alternating carbon–carbon single and triple bonds for tunable electrochromic and energy storage applications Electrochromism ; Conjugated system ; Polythiophene ; Triple bond ; Electrochemistry ; Polymer ; Polymerization ; Capacitance Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Organic Electronics and Photovoltaics
Authors: Jesús G. Puente-Córdova | Flor Y. Rentería-Baltiérrez | Isaac Y. Miranda-Valdez
Source: Cellulose (article, 2025-03-18)
Field: Materials Science — Biomaterials

Fractional rheology as a tool for modeling viscoelasticity in cellulose-based hydrogels Rheology ; Self-healing hydrogels ; Viscoelasticity ; Materials science ; Cellulose ; Polymer science ; Composite material ; Fractional calculus ; Chemical engineering ; Polymer chemistry ; Mathematics ; Engineering ; Applied mathematics Advanced Cellulose Research Studies ; Polysaccharides Composition and Applications ; Rheology and Fluid Dynamics Studies
Authors: Gil van Wissen | Joseph W. Lowdon | Thomas J. Cleij | Hanne Diliën | Kasper Eersels | Bart van Grinsven
Source: Microchemical Journal (article, 2025-02-27)
Field: Chemistry — Analytical Chemistry

Thermal detection of Riboflavin in Almond Milk Using Molecularly Imprinted Polymers • Riboflavin (vit. B2) is a key indicator of food quality and freshness. • Thermal sensing enables accurate and direct detection of vit. B2 in almond milk. • Heat-transfer method (HTM) employs low-cost recognition layer and transducer. • Minimal pretreatment needed for vit. B2 determination by HTM. Riboflavin is an essential vitamin in our diet, mitigating many crucial cellular processes, while simultaneously being a powerful freshness indicator in food quality control. Given its significance, accurate riboflavin determination in complex food samples is indispensable and predominantly based on HPLC. A promising alternative are chemically stable molecularly imprinted polymers (MIPs), which are coupled to a low-cost thermal readout device to detect riboflavin in almond milk with minimal pretreatment steps. To this end, the MIP composition was optimized by fine-tuning the choice of monomer, crosslinker and solvent amount with the optimizations yielding a MIP with an IF of 2.61 and a maximal binding capacity of 8.34 µmol/g. Subsequently, the optimized MIP was used as a functional recognition layer in the HTM setup and characterized by SEM and contact angle measurements. The sensor performance was assessed by loading assays with aqueous riboflavin solutions, selectivity studies with nutrients commonly found in almond milk and real-life applicability by determination of riboflavin in almond milk. The sensor exhibits a LOD of 3.1 µM in almond milk and the riboflavin content can be determined with an accuracy of 98.6 %. These results highlight the sensor’s straightforward capability of quantifying riboflavin in complex samples with minimal pretreatment. Molecularly imprinted polymer ; Riboflavin ; Chemistry ; Polymer ; Chromatography ; Food science ; Organic chemistry ; Selectivity Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety
Authors: Jake M. Seymour | Ekaterina Gousseva | Lewis G. Parker | Frances Towers Tompkins | Richard M. Fogarty | Lennart Frankemoelle | Rebecca Rowe | Coby J. Clarke | David A. Duncan | Robert G. Palgrave | Roger A. Bennett | Patricia A. Hunt | Kevin R. J. Lovelock
Source: The Journal of Physical Chemistry Letters (article, 2025-03-10)
Field: Chemistry — Inorganic Chemistry

d<sup>10</sup>s<sup>2</sup> Post-Transition Metal Anions: Identifying and Analyzing Their Dual-Mode Lewis Basicity Liquid-phase d<sup>10</sup>s<sup>2</sup> post-transition metal anions, such as [SnCl<sub>3</sub>]<sup>-</sup>, appear in a range of applications with a focus on catalysis and material preparation. However, little is known about their electronic structure and how it relates to reactivity. Using X-ray photoelectron spectroscopy and <i>ab initio</i> calculations, we demonstrate that liquid-phase d<sup>10</sup>s<sup>2</sup> post-transition metal anions can act as dual-mode Lewis bases, interacting through the metal center and/or the ligands, with the interaction mode depending on the identity of the Lewis acid/electron acceptor. The Lewis basicity of the metal donor atom is controlled mainly by the metal identity; the ligand can be used for fine-tuning. Changing the metal center has a strong effect on the ligand basicity. These findings provide insight into d<sup>10</sup>s<sup>2</sup> post-transition metal anion electronic structure, which will enable better molecular-level design of catalytic systems. Transition metal ; Chemistry ; Lewis acids and bases ; Dual mode ; Inorganic chemistry ; Organic chemistry Inorganic Chemistry and Materials ; Inorganic Fluorides and Related Compounds ; Crystallography and molecular interactions
Authors: Paula Ponce | Edward E. Ávila | Zaillmar Morales | Carlos Reinoso | Antonio Díaz‐Barrios | Carlos Loyo | Juan Pablo Saucedo-Vázquez | Thibault Terencio | José R. Mora | Floralba López
Source: Carbon Trends (article, 2025-09-27)
Field: Materials Science — Biomaterials

Mechanical parameters of chitosan film with glycerol and propylene carbonate Chitosan films were prepared by incorporating glycerol (GLY) and propylene carbonate (PC) to enhance their mechanical performance for applications in which material conformability is prioritized over mechanical strength. The addition of GLY significantly increased the flexibility of films, with the elongation at break reaching values approximately four times higher than those of unplasticized chitosan. Although PC is not an effective plasticizer as GLY when used alone, its combination with GLY produced a synergistic effect that further enhanced film flexibility, achieving elongation values up to six times greater than the unmodified chitosan. This improvement was accompanied by a marked decrease in tensile strength and elastic modulus, not only due to the individual plasticizing effects of GLY and PC, but also as a result of their combined interaction, which disrupts interchain hydrogen bonding and increases polymer chain mobility. The optimal mechanical profile was observed at a composition of 30% GLY and 15% PC, yielding an elongation at break about 66%, an elastic modulus of 24 MPa, and a tensile strength of 17 MPa. In addition, thermal analysis revealed improved thermal stability, attributed to structural changes induced by the incorporation of both plasticizers. Overall, the results highlight the potential of using a GLY–PC blend to fine-tune the mechanical and thermal properties of chitosan films, making them promising candidates for sustainable and conformable environmentally friendly materials. Elongation ; Ultimate tensile strength ; Propylene carbonate ; Plasticizer ; Chitosan ; Glycerol ; Polymer ; Elastic modulus ; Modulus Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Antimicrobial agents and applications
Authors: Mohit Yadav | Anvi Sangwan | Reek Mahapatra | Nidhi Bhardwaj | Kaushik Mondal | Debabrata Patra
Source: Langmuir (article, 2025-01-23)
Field: Chemistry — Organic Chemistry

Enzyme-Instructed Interfacial Jamming of Pillar[5]arenes for Macroscopic Signal Amplification Enzyme-instructed signal generation at liquid-liquid interfaces presents a novel strategy for controlling and detecting biochemical processes on macroscopic scales. Here, we explore the self-assembly and jamming of pillar[5]arene (P[5]A) derivatives at the oil-water interface via a copper-mediated "click" reaction, providing a versatile platform for generating observable signals. The formation of a pillar[5]arenes network at the droplet interface reduces interfacial tension, allowing droplets to adopt various nonequilibrium shapes based on the interfacial jamming process. By varying concentrations of P[5]A derivatives and ascorbic acid (AA), we fine-tune the surface coverage of droplets, offering control over the jamming dynamics. Additionally, we introduce a signal amplification mechanism where the dephosphorylation of a dormant reductant by alkaline phosphatase (ALP) triggers the "click" reaction at the interface. This system enables the quantification of ALP activity through macroscopic surface changes with inhibition of ALP by heavy metals and metal chelators reducing surface coverage. This approach represents a promising method for amplifying molecular signals into detectable macroscopic outputs with potential applications in biochemical sensing and materials science. Pillar ; Jamming ; Materials science ; SIGNAL (programming language) ; Chemistry ; Enzyme ; Chemical physics ; Nanotechnology ; Chemical engineering ; Thermodynamics ; Organic chemistry ; Physics ; Engineering ; Computer science ; Mechanical engineering Supramolecular Chemistry and Complexes ; Photoreceptor and optogenetics research ; Supramolecular Self-Assembly in Materials
Authors: Mahmoud A.S. Sakr | M. Abdel Rafea | Omar H. Abd‐Elkader | Hazem Abdelsalam
Source: Chinese Journal of Physics (article, 2025-10-01)
Field: Chemistry — Organic Chemistry

Enhanced adsorption of pharmaceutical pollutants in aqueous solutions using pristine and halogenated cyclic[3]tetracene: a DFT study Physisorption ; Adsorption ; Aqueous solution ; van der Waals force ; Pollutant ; Imidazolate Nanomaterials for catalytic reactions ; Graphene research and applications ; Advanced Photocatalysis Techniques