jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Celia Sánchez | Juan C. Carretero | Inés Alberdi Alonso | Nuria Rodriguez | Javier Adrio
Source: Organic Chemistry Frontiers (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Cobalt-catalyzed C–H annulation of aliphatic amides with maleimides: chemodivergent (4 + 1) and (3 + 2) pathways Chemodivergent C–H annulation of aliphatic amides with maleimides has been achieved under cobalt-catalysis, enabling access to distinct (4 + 1) and (3 + 2) outcomes. Annulation ; Bicyclic molecule ; Carboxamide ; Reaction conditions Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis ; Synthesis and Catalytic Reactions
Authors: Katarina Pisačić | Srečko Glodež | Aleš Belšak
Source: Polymers (article, 2026-03-06)
Field: Materials Science — Materials Chemistry

Numerical Investigation of MWCNT Effects on Elastic Properties of PA6/POM Blends To ensure the viability of polymer materials, given the properties and limitations of polymers, hybrid materials have been developed that blend the features of all included components. Researchers have not explored the impacts of the length aspect ratio of nanofillers on the mechanical properties of hybrids in great detail previously. Multi-walled carbon nanotubes are a valuable option because they exhibit improved mechanical properties. Using numerical simulation, the impacts of nanofiller content and the size aspect ratio on two base materials-polyamide 6, polyoxymethylene-and their blends, were determined as a function of the volume ratio, the MWCNTs aspect ratio and the base material blend composition. Numerical analysis employed the ANSYS Material Designer. Random samples of chopped-fibre representative volume elements were generated, meshed and analysed by finite element analysis to obtain the Young's modulus and Poisson's ratio for each sample. The results showed a generally linear dependence. Rises in both aspect ratio and volume fraction of MWCNTs increased the Young's modulus up to 46% and decreased the Poisson's ratio up to 1.6%. The findings suggest that although the impact of the aspect ratio is not as large as that of the volume ratio, longer MWCNTs are preferable. Aspect ratio (aeronautics) ; Surface-area-to-volume ratio ; Volume fraction ; Carbon nanotube ; Volume (thermodynamics) ; Finite element method ; Material properties ; Modulus Carbon Nanotubes in Composites ; Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites
Authors: Xuening Zhao | Kangyu Liu | Jiaying Yuan | Yuming Li
Source: Micro (article, 2026-02-28)
Field: Materials Science — Materials Chemistry

The Influence of Structure-Directing Agent on Preparation and Regulation of Alumina Nanorods One-dimensional alumina nanorods have garnered significant attention due to their unique physical and chemical properties, which hold great promise for applications in catalysis, sensing, and other fields. However, the precise control over the morphology and properties of these nanorods remains a challenge, particularly in achieving a high specific surface area and desirable crystallinity. In this work, we explored the hydrothermal synthesis of alumina nanorods, focusing on the effects of structure-directing agents. It was observed that extending the hydrothermal time and optimizing the temperature led to the formation of nanorods with enhanced crystallinity and specific surface area. The addition of urea and different structure-directing agents significantly influenced the morphology and properties of the nanorods. Furthermore, density functional theory (DFT) calculations revealed the underlying mechanisms of how these structure-directing agents affect the adsorption and growth of alumina nanorods on different crystal planes. Our findings suggest that by carefully tuning these parameters, it is possible to achieve alumina nanorods with optimized properties. This work not only provides a systematic approach to the synthesis of alumina nanorods but also opens up new possibilities for the development of advanced materials with tailored properties for a wide range of applications. Nanorod ; Hydrothermal circulation ; Crystallinity ; Hydrothermal synthesis ; Adsorption ; Crystal (programming language) ; Specific surface area Anodic Oxide Films and Nanostructures ; Advanced ceramic materials synthesis ; Nanowire Synthesis and Applications
Authors: Honglei Xu | Alejandro Fuentes Beltrán | Raúl Hernández Sánchez
Source: Journal of the American Chemical Society (article, 2026-03-20)
Field: Chemistry — Inorganic Chemistry

Activation of Dioxygen via Neodymium-Alkali Metal Clusters The discovery of new dioxygen binding and activation modes is of paramount importance in biological and synthetic systems. Herein, we describe two rare earth-alkali metal clusters displaying unusual reactivity with dioxygen. We isolate a <i>trans</i>-end-on peroxo dineodymium tetrapotassium species, (LH<sub>4</sub>Nd)<sub>2</sub>(<i>trans</i>-μ-η<sup>1</sup>:η<sup>1</sup>-O<sub>2</sub>)K<sub>4</sub>(thf)<sub>4</sub> (<b>5</b>), from reduction reactions of LH<sub>5</sub>Nd (<b>1</b>) and K[LH<sub>4</sub>Nd] (<b>2</b>) employing KC<sub>8</sub> in dry O<sub>2</sub>. Cluster <b>5</b> contains the first end-on peroxo coordination to an f-block metal. Surprisingly, when the weaker reductant sodium naphthalenide (Na[C<sub>10</sub>H<sub>8</sub>]) is used, we isolate the cluster (LH<sub>4</sub>Nd)<sub>2</sub>(μ<sub>6</sub>-O)Na<sub>4</sub>(thf)<sub>4</sub> (<b>6</b>), indicating dioxygen's O-O bond has been cleaved. The typically weak π-backbonding interaction of 4f-block elements to stabilize the end-on binding mode of O<sub>2</sub> is realized in <b>5</b> through a Lewis acid-assisted support of the peroxo species. Cleaving of the O-O bond in <b>6</b> is attributed to an increased Lewis acid effect rather than a larger chemical potential driving force since |<i>E</i><sub><i>red</i></sub>(KC<sub>8</sub>)| > |<i>E</i><sub><i>red</i></sub> ([C<sub>10</sub>H<sub>8</sub>]<sup>-</sup>|. Lanthanide oxos are highly reactive; however, the oxo reactivity in <b>6</b> is tamed by dimerization and protection with four equatorial closely associated Na ions. This work demonstrates a synergistic effect between the rare earth and alkali metals in the binding and activation of dioxygen and provides a novel route to examine lanthanide peroxo/oxo chemistry. Metal ; Transition metal dioxygen complex ; Transition metal ; Oxygen ; Cluster (spacecraft) ; Reaction intermediate Inorganic Chemistry and Materials ; Magnetism in coordination complexes ; Organometallic Complex Synthesis and Catalysis
Authors: Gaurav Narasimhan
Source: arXiv (Cornell University) (article, 2026-04-06)
Field: Materials Science — Materials Chemistry

FLeX: Fourier-based Low-rank EXpansion for multilingual transfer Cross-lingual code generation is critical in enterprise environments where multiple programming languages coexist. However, fine-tuning large language models (LLMs) individually for each language is computationally prohibitive. This paper investigates whether parameter-efficient fine-tuning methods and optimizer enhancements can improve cross-lingual transfer from Python to languages like Java. We fine-tune the Code Llama 7B model using low-rank adaptation (LoRA) to optimize a small subset of parameters and compare Adam and Sophia optimizers, while exploring a novel Fourier-based regularization technique. Our contributions include: (1)demonstrating that LoRA fine-tuning on a small, high-quality dataset (MBPP) can exceed the pass@1 performance of the more broadly fine-tuned Code Llama-Python-7B model (40.1% vs. 38.4%); (2) showing that while Sophia achieves faster convergence than Adam, final pass@1 scores show marginal differences; and (3) presenting evidence that Fourier-based regularization during fine-tuning significantly improves cross-lingual transfer, achieving 42.1% pass@1 on Java tasks compared to the 34.2% baseline. These findings suggest that combining LoRA, optimized training methods, and frequency-domain regularization can efficiently adapt single-language LLMs to perform well across multiple programming languages. Python (programming language) ; Regularization (linguistics) ; Java ; Language model ; Code (set theory) ; Programming paradigm ; Linear programming Machine Learning in Materials Science ; Software Engineering Research ; Parallel Computing and Optimization Techniques
Authors: Zhihao Li | Sicong Hu | Taotao Li | Boxin Cheng | Jing Wu | Jun Du | Yongbing Xu | Xianyang Lu
Source: Small Methods (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

A CMOS‐Compatible Route to Wafer‐Scale Van der Waals Magnets The integration of two-dimensional (2D) magnetic materials with silicon-based semiconductor technology is a critical advance for next-generation electronics, yet it has been fundamentally hampered by the absence of synthesis methods that are simultaneously compatible with back-end-of-line (BEOL) thermal budgets and capable of direct growth on amorphous substrates. Here, we overcome this long-standing integration barrier by demonstrating, for the first time, the wafer-scale synthesis of the 2D van der Waals (vdW) magnet FePS<sub>3</sub>, and more broadly, other transition metal phosphorus trisulfides. Our Si-CMOS compatible, two-step strategy couples magnetron sputtering of a metal precursor with a precisely controlled phosphosulfurization process at a low temperature of 350°C, enabling the direct growth of high-quality, uniform crystalline films on amorphous SiO<sub>2</sub> and sapphire substrates. The synthesized films exhibit prominent ferromagnetism with perpendicular magnetic anisotropy and a Curie temperature of approximately 220 K. This work establishes a technologically viable materials platform, poised to accelerate the integration of 2D magnets into advanced spintronic and quantum computing architectures. van der Waals force ; Ferromagnetism ; Spintronics ; Curie temperature ; Magnet ; Sputter deposition ; Amorphous solid ; Sapphire 2D Materials and Applications ; Nanowire Synthesis and Applications ; Graphene research and applications
Authors: Mengyuan Cheng | Yali Li | Rongqing Tang | Yubin Ma | De-Liang Long | Leroy Cronin | Weimin Xuan
Source: Journal of the American Chemical Society (article, 2026-03-17)
Field: Materials Science — Materials Chemistry

Organophosphonate Ligation Approach for the Controlled Assembly of Gigantic Polyoxometalate Clusters The controlled assembly of gigantic polyoxometalate (POM) clusters remains one of the most formidable challenges in molecular self-assembly, as it is highly dependent on delicate synthesis parameters that can yield a wide variety of products. In this study, we report the synthesis of a series of unprecedented wheel-shaped molybdenum-blue (MB) clusters directed by organophosphonate (L) and acetate ligands, resulting in a new range of giant MB-type POMs: {Mo<sub>136</sub>Na<sub>4</sub>}, {Mo<sub>120</sub>}, {Mo<sub>118</sub>Na<sub>2</sub>}, {Mo<sub>118</sub>}, and {Mo<sub>157</sub>}. These structures, constructed from fundamental {Mo<sub>1</sub>}, {Mo<sub>2</sub>}, and {Mo<sub>8</sub>} building blocks, exhibit new features of organic ligand coordination on their exterior surfaces. Notably, the {Mo<sub>157</sub>} framework acts as a host capable of capturing the fully reduced ε-Keggin-based {Mo<sub>16</sub>} guest. It represents the first pure dodecameric Mo wheel reported to date. Systematic variation of reaction parameters─including ligand type, concentration, solvent composition, and precursor identity─enabled precise control over cluster topology, revealing competitive coordination between organophosphonate and acetate ligands. Structural analyses unveiled new connection modes involving reduced edge-sharing {e-Mo<sub>2</sub>} units and their derivative {Mo<sub>3</sub>L<sub>2</sub>} motifs, which reinforce the overall cage architecture. Mass spectrometry and NMR spectroscopy confirmed the structural integrity of these assemblies in solution. This work not only expands the library of gigantic MB clusters but also establishes a new strategy for their controlled construction using anchored organophosphonate ligands. The resulting clusters exhibit significantly enhanced solubility in organic solvents compared with traditional MB species, offering new opportunities for postsynthetic modification, improved interactions with biomolecules, and diverse applications. Polyoxometalate ; Ligand (biochemistry) ; Yield (engineering) ; Cluster (spacecraft) ; Solubility ; Nuclear magnetic resonance spectroscopy ; Solvent Polyoxometalates: Synthesis and Applications ; Metalloenzymes and iron-sulfur proteins ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Zhenghong Chen | Xinyuan Lv | Nan Xue | Weihao Wang | Lihua Chen | Shaodong Zhang
Source: Nature Communications (article, 2026-01-23)
Field: Materials Science — Biomaterials

Unravelling the nucleation–elongation mechanism of one-pot catenation The formation of catenanes through dynamic covalent reaction of self-assembling precursors in one pot offers a powerful route to complex interlocked architectures, yet the mechanistic insight remains underexplored. Here, we elucidate the nucleation-elongation mechanism in the one-pot synthesis of topologically distinct catenanes, using dimeric (DCC) and trimeric cage-catenanes (TCC) as model systems. Unlike conventional supramolecular polymerization, catenation exhibits topology-dependent pathways: DCC formation is driven by the strong templating effect of its monomeric unit MC-1, while TCC assembly proceeds with several pathways in parallel, via cooperative binding of partially catenated intermediates. Kinetic profiling of the catenation reveals sigmoidal growth with distinct induction periods, where longer induction period correlates with more challenging nucleation. Seeded growth experiments demonstrate that preformed nuclei (e.g., MC-1 for DCC) bypass kinetic barriers, remarkably reducing its induction period, akin to seeded supramolecular polymerization. Our work bridges the gap between supramolecular polymerization and mechanical bonding for interlocked structures, offering a hint for the rational synthesis of structures with sophisticated topology. Catenation ; Supramolecular chemistry ; Catenane ; Monomer ; Mechanism (biology) ; Polymerization ; Covalent bond Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Surface Chemistry and Catalysis
Authors: Wenpeng Ye | Chao Huang | Anqi Lv | Yanhua Gao | Yanfei Li | Huili Ma | Zhengong Meng | Huifang Shi | Long Gu | ZhongFu An | Wei Huang
Source: Nature Communications (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Rigid ionic-bonding networks boosting organic room temperature phosphorescence Ionic bonds possess excellent advantages in organic phosphorescence enhancement due to their intense electrostatic interactions, non-directional, and unsaturated characteristics. Nowadays, host-guest doping is the mainstream strategy for synthesizing room-temperature phosphorescent materials. While this strategy may suffer from compatible molecular configurations between host and guest, it needs precise molecular design and synthesis. Herein, ionic alkyl chain molecules are selected as hosts to prepare ionic phosphorescent materials handily. The host materials are suitable for diverse guests, simply attaching quaternary ammonium groups to chromophores. By altering the isolated chromophores, diverse phosphorescence colors from blue to orange-red can be emitted with long-lived lifetimes up to 572.27 ms. Consecutive ionic bonds can be formed in host-guest materials to construct ionic-bonding networks, thereby effectively restricting the movement of guest molecules and minimizing non-radiative transitions. Notably, the matching principle of the alkyl chain in the ionic host-guest system not only provides an ordered and rigid environment but also stimulates the external heavy-atom effect effectively, thus riveting chromophores for shining phosphorescence. This strategy, through the synergistic effects of host-guest doping and ionic-bonding networks, provides a reference for studying isolated-molecular phosphorescence with non-conjugated hosts. Phosphorescence ; Ionic bonding ; Chromophore ; Molecule ; Alkyl ; Doping ; Molecular engineering Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Inorganic Chemistry and Materials
Authors: Margherita Gazzotti | Vincenzo Mirco Abbinante | Fabrizio Medici | Sara Ghirardi | Sergio Rossi | Tiziana Benincori | Roberto Cirilli | Maurizio Benaglia
Source: Organic & Biomolecular Chemistry (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Design and synthesis of thiophene-based <i>C</i> <sub>2</sub> -symmetric chiral phosphoric acids on a decahydroquinoxaline scaffold for stereoselective transformations In this study, the design and the synthesis of a thiophene-based phosphoric acid based on a chiral decahydroquinoxaline scaffold derived from enantiopure <i>trans</i>-1,2-diaminocyclohexane was reported. This catalyst was then employed in stereoselective transformations such as the enantioselective Friedel-Crafts reaction of indoles with imines to afford 3-indolyl methanamines. High yields (up to 98%) and high enantioselectivities (up to 98% ee) were obtained. DFT calculations were performed to investigate the key transition states, providing mechanistic insight and confirming the origin and sense of the observed stereochemical outcome. Enantiopure drug ; Scaffold ; Phosphoric acid ; Stereoselectivity ; Catalysis Asymmetric Hydrogenation and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Asymmetric Synthesis and Catalysis
Authors: Madeleine Alexandra Schaefer | Sebastian Polarz | Irene Morales
Source: Materials Advances (article, 2026-01-01)
Field: Materials Science — Biomaterials

Nanoparticle-based superchain networks formed by the side-by-side self-assembly of soft magnetite nanorods A versatile method for the synthesis of magnetite nanorods of adjustable size and their self-assembly into superchain networks in a side-by-side arrangement. Nanorod ; Magnetite ; Magnetite Nanoparticles ; Nanoparticle ; Nanowire Nanoparticle-Based Drug Delivery ; Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications
Authors: Ashes Roy | Christian Hilty
Source: Analytical Chemistry (article, 2026-03-10)
Field: Chemistry — Spectroscopy

Label-Free Measurement of Ligand Interactions Using SABRE Hyperpolarization at Low Magnetic Fields The protein-ligand binding affinity is evaluated using low-cost, low-field nuclear magnetic resonance (NMR) spectroscopy at 0.85 mT. Strong signals are achieved through the hyperpolarization of <sup>1</sup>H nuclei by parahydrogen-based signal amplification by reversible exchange (SABRE). The interaction is monitored by tracking the ubiquitous hydrogen signal. Despite the hyperpolarization, a key challenge of the label-free detection at low field is the distinction of signals in the absence of chemical shift. <sup>1</sup>H signals of ligands are measured after deuterating the coligand and solvent and numerically accounting for orthohydrogen signal, which is produced during the hyperpolarization process. Spin-spin (<i>R</i><sub>2</sub>) relaxation rates quantify the protein-ligand interaction. Since <i>R</i><sub>2</sub> in a milli-Tesla field does not include an exchange contribution, the calculation of the ligand dissociation constant <i>K</i><sub>D</sub> is simplified compared to traditional high-field NMR. The technique for monitoring <sup>1</sup>H signals is generalizable to detect any ligand that is competitively binding to the protein. It expands the application of low-field NMR for high-throughput screening and for studies of biochemical processes that involve ligand interactions. Hyperpolarization (physics) ; Ligand (biochemistry) ; Spin isomers of hydrogen ; Nuclear magnetic resonance spectroscopy ; Dissociation constant ; Dissociation (chemistry) ; Dissociation rate ; Spectroscopy Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Atomic and Subatomic Physics Research
Authors: Jinesha Sandeepani Jalathge | Anne D. Fernandopulle | Anuj Maheshwari | Deshani Fernando | Frank D. Blum | Madhubhashini Maddumaarachchi
Source: Research Square (preprint, 2026-03-12)
Field: Chemistry — Organic Chemistry

Investigation of emulsion gel polymerization of polystyrene using Saponin-based biosurfactants Polystyrene ; Polymerization ; Emulsion polymerization ; Emulsion ; Pulmonary surfactant ; Styrene ; Fumed silica ; Differential scanning calorimetry Advanced Polymer Synthesis and Characterization ; Nanocomposite Films for Food Packaging ; Microbial bioremediation and biosurfactants
Authors: N. I. Abu-Elsaad | Reda E. Abdelhameed | A. S. Nawara
Source: Applied Physics A (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Optimizing structural, and optical characteristic of Ni-doped Co-Zn nanoferrites: insights for biological evaluation on maize seed germination This study aimed to synthesize nickel-doped cobalt–zinc spinel ferrite (Co0.5Zn0.5−xNixFe2O4) nanoparticles and to investigate the influence of Ni²⁺ substitution on their structural, optical, and biological properties, with particular emphasis on their potential application in seed nano-priming. Spinel ferrites with different Ni concentrations (x = 0.0–0.5) were synthesized via the citrate–nitrate auto-combustion method. X-ray diffraction and Rietveld refinement confirmed the formation of a single-phase cubic spinel structure with a prominent (311) reflection, indicating high crystallinity. Increasing Ni²⁺ substitution up to x = 0.3 caused a slight increase in the lattice parameter from 8.397 to 8.398 Å, followed by a decrease to 8.390 Å at x = 0.5, accompanied by variations in crystallite size (42.57–55.63 nm). X-ray density showed a marginal decrease with increasing Ni content, while porosity decreased up to x = 0.3 and then slightly increased. Several structural parameters, including site radii, bond lengths, hopping lengths, and edge lengths, were derived from XRD data. HR-TEM analysis revealed mostly spherical, aggregated nanoparticles, consistent with their magnetic behavior. UV–Vis spectroscopy confirmed semiconducting characteristics, with optical band gaps ranging from 1.44 to 1.59 eV, placing all compositions within the visible-light region and indicating potential photocatalytic applicability. Germination assays on Zea mays seeds demonstrated that low concentrations of Ni-doped nanoferrite (x ≤ 0.3) significantly enhanced germination percentage, seedling length, fresh and dry biomass, and vigor index, whereas higher concentrations exerted negligible effects. Notably, Co0.5Zn0.3Ni0.2Fe2O4 produced the greatest stimulation, increasing seedling length, fresh weight, and dry weight by 45.5, 51.2 and 21.63%, respectively, compared with the control. These results highlight the potential of engineered spinel nanoferrites in agro-nanotechnology and emphasize the importance of optimizing concentrations for effective seed nano-priming and growth enhancement under controlled conditions. Germination ; Spinel ; Seedling ; Crystallite ; Rietveld refinement ; Zea mays Magnetic Properties and Synthesis of Ferrites ; Iron Metabolism and Disorders ; Carbon and Quantum Dots Applications
Authors: Xuanwei Zhang | Siyu Guo | Xiaopei Li | Yongjie Zhang
Source: RSC Applied Polymers (article, 2026-01-01)
Field: Materials Science — Polymers and Plastics

Polyethylene (PE) vitrimer by cross-linking two mass-produced ethylene-based polymers through one-step reactive blending PE vitrimers derived from two large-scale commercial polyolefins show excellent properties and thermal dynamic exchange capability. Polyethylene ; Polymer ; High-density polyethylene ; Ideal (ethics) Polymer crystallization and properties ; Graphene research and applications ; Polymer composites and self-healing