jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bhargavi Somapur | Puja Agarwal | Anusha Desouza | Sithara Radhakrishnan | Harish Sharma Akkera | Chandra Shekar Rout | Bramhaiah Kommula | Nagaiah Kambhala
Source: physica status solidi (a) (article, 2026-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Stoichiometry‐Tuned Ni <sub>17</sub> S <sub>18</sub> for High‐Performance Energy Storage Applications Transitional metal sulfides (TMSs) show good performance in energy storage systems, where nickel sulfide nanomaterials have exhibited high theoretical capacitance and good redox mechanism with numerous crystalline phases. One of the strategies used for further increasing the electrode performance is stoichiometry tuning, which directly controls the atomic structure, defect chemistry, and electrochemical properties of the material. Our work reports on the synthesis of the nickel sulfide phase Ni 17 S 18 using a simple hydrothermal route, designed by fine‐tuning the Ni: S stoichiometry with three compositional variants, namely, NiS‐1.95, NiS‐2.00, and NiS‐2.05. The samples were characterised using X‐ray diffraction (XRD), Raman spectrometer, field emission scanning electron microscope (FESEM), high‐resolution transmission electron microscope (HR‐TEM), and UV–vis‐NIR spectrophotometer. The variation in sulfur leads to vacancies that create lattice distortions affecting their electrochemical properties. NiS‐1.95 electrode, displayed remarkable charge‐storage performance with a specific capacitance of 868.36 F/g at 10 mV/s, an energy density of 16.95 Wh/kg, a power density of 2.6 kW/kg, and 92.4% capacitance retention for 10 000 cycles. The electrochemical impedance and kinetic study indicated a reduced charge–transfer resistance and a dominant diffusive, battery‐type response. NiS‐1.95 with a reduced sulfur ratio in the nickel‐deficient Ni 17 S 18 phase creates ambient conditions for increased energy storage performance, identifying as a promising electrode material for future energy‐storage devices. Capacitance ; Raman spectroscopy ; Sulfide ; Electrochemistry ; Nickel ; Scanning electron microscope ; Electrode ; Dielectric spectroscopy ; Analytical Chemistry (journal) Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Yufei Zhang | Taoyu Weng | Jun Xu | Zhe Sun | Xiaoqi Tian
Source: Organic Letters (article, 2026-03-07)
Field: Chemistry — Organic Chemistry

Triindenoolympicenyl Radical with High Reduction Potential Spin-1/2 open-shell polycyclic aromatic hydrocarbons (PAHs) typically exhibit pronounced redox amphotericity; however, accessing species with high reduction potentials (>-0.5 V) remains challenging. Herein, we report the synthesis and crystalline-state isolation of a stable triindenoolympicenyl radical (TIOR). Density functional theory (DFT) calculations and electrochemical analyses reveal that incorporation of three indeno units shifts the first reduction potential of TIOR by approximately 1.0 V toward more positive values relative to the triisopropylsilylethynyl (TIPSE)-substituted olympicenyl radical (OR1). These findings demonstrate that indeno annulation can serve as an effective strategy for fine-tuning the redox behavior of open-shell PAHs. Redox ; Reduction (mathematics) ; Density functional theory ; Oxidation reduction ; Electrochemistry ; Annulation Synthesis and Properties of Aromatic Compounds ; Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes
Authors: A. V. Churakov | Alexander G. Medvedev | Anastasia V. Shishkina | Nikita E. Frolov | Mikhail V. Vener
Source: Molecules (article, 2026-03-21)
Field: Chemistry — Physical and Theoretical Chemistry

Tuning Supramolecular Structure in Trimethylglycine Cocrystals: Competition Between Hydrogen and Halogen Bonding upon Cl/Br Substitution Two novel cocrystals of zwitterionic trimethylglycine (TMG) with 2,6-dichlorophenol [TMG•2,6-dichlorophenol] (1:1) and 2,6-dibromophenol [TMG•2,6-dibromophenol] (1:2) are synthesized and structurally characterized using single crystal X-ray diffraction. To estimate the energy of various intermolecular interactions, periodic DFT calculations were performed followed by Bader analysis of the crystalline electron density. TMG molecules form dimers in [TMG•2,6-dichlorophenol] (1:1). Its supramolecular structure is governed by the primary charge-assisted H-bonds (~60 kJ/mol) and supported by C-H∙∙∙O contacts (~12 kJ/mol). Cl/Br substitution introduces a more potent halogen-bonding donor. The Br∙∙∙O<sup>-</sup> interaction (~10 kJ/mol) is strong enough to reorganize the packing into a catemeric motif. As a result, TMG molecules form infinite chains in [TMG•2,6-dibromophenol] (1:2). This illustrates that "fine tuning" is not merely about changing distances, but about shifting the entire energy hierarchy of the crystal. Two-dimensional fingerprint diagrams (2D diagrams) obtained from the Hirshfeld surface and Bader's analysis of the crystalline electron density give significantly different values of the contributions of the H∙∙∙H contacts, 28% vs. 5% respectively. The main reason for this discrepancy is the large number of relatively short intermolecular H∙∙∙H contacts without a critical bond point in trimethylglycine cocrystals. Intermolecular force ; Supramolecular chemistry ; Molecule ; Hydrogen bond ; Halogen bond ; Electron density ; Atoms in molecules ; Supramolecular assembly ; Crystal engineering Crystallography and molecular interactions ; Luminescence and Fluorescent Materials ; Crystallization and Solubility Studies
Authors: Jie Li | Huitao Guo | Yuxin Chen | Guifen Fan | Fangfang Zeng
Source: Ceramics (article, 2026-02-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Piezoelectric Properties of BF-BST High Curie Temperature Lead-Free Ceramics via Fine Tuning the Composition As the operational demands on piezoelectric devices grow increasingly stringent, there is an urgent need for materials capable of delivering stable performance at elevated temperatures. BiFeO3 (BF), a lead-free piezoelectric oxide with high-temperature resilience, is characterized by its notably high Curie temperature (Tc ∼ 835 °C), rendering it a promising candidate for high-temperature applications. However, its piezoelectric coefficients remain inadequate to satisfy practical requirements. The 0.7BiFeO3-0.3Ba(1-x) SrxTiO3 system (abbreviated as BF-BSxT) was designed to elucidate the roles of chemical disorder and local structural heterogeneities in the enhancement of functional properties through fine-tuning of the Sr content. The phase structure of the samples was carefully examined by X-ray diffraction. Rietveld refinement of the XRD data revealed that all BF-BSxT ceramics consist of coexisting R and PC phases. Optimized compositional disorder and local heterogeneities led to a moderate enhancement in the piezoelectric coefficient d33 value of 160 pC/N, a high Tc of 495 °C, and a remanent polarization Pr ≈ 22.1 μC/cm2 -were achieved in the BF-BSxT system at x = 0.06. These results indicate that BF-BSxT ceramics hold good potential for use in high-temperature piezoelectric devices. Piezoelectricity ; Curie temperature ; Ceramic ; Rietveld refinement ; Piezoelectric coefficient ; Polarization (electrochemistry) ; Curie Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Chemical and Physical Properties of Materials
Authors: Alexander Pöthig
Source: Acta Crystallographica Section A Foundations and Advances (article, 2026-03-30)
Field: Chemistry — Organic Chemistry

Exploring endohedral and exohedral weak interactions of pillarplex-based nanotubes Pillarplexes represent a distinct class of porous organometallic nanotubes [1], able to encapsulate linear molecules in their hydrophobic pore [2].They can also be used as functional ring components in rotaxanes.Structurally, they are characterized by their extended aromatic surfaces, centrally coordinated metal ions, and C-H acidic rims, enabling a manyfold of weak intermolecular interactions [3] including recognition of non-canonical DNA structures [4].Recent SC-XRD studies have demonstrated the possibility of metal coordination within pillarplex cavities.Endohedral interactions facilitate substrate insertion, with Cu-O binding motifs stabilizing sterically mismatched guests, exemplified by the coordination of tetrahydrofuran (THF) [5].Beyond coordination chemistry, mechanically interlocked pillarplex [2]rotaxanes showcase how noncovalent interactions-particularly CH- interactions and hydrogen bonding-can actively enhance functional group reactivity [6].Instead of sterically hindering reactions, the macrocyclic framework preorganizes reactive sites, drastically accelerating Fmoc* deprotection.These findings challenge the conventional view of mechanical bonds as steric barriers, demonstrating their ability to fine-tune molecular reactivity through spatial control.By integrating crystallographic insights with complementary spectroscopic and computational studies, this contribution will highlight endohedral metal coordination and exohedral noncovalent interactions in pillarplex-based nanotubes, offering new perspectives for catalysis, molecular machines, and supramolecular design. Steric effects ; Non-covalent interactions ; Intermolecular force ; Supramolecular chemistry ; Hydrogen bond ; Reactivity (psychology) ; Molecule ; Coordination complex Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds ; Nanopore and Nanochannel Transport Studies
Authors: Imola Cs. Szigyártó | Kristóf Ferentzi | András Wacha | Kamal el Battioui | Olivér Pavela | Vignesh Udyavara Nagaraj | Viktor Farkas | Tamás Beke‐Somfai
Source: Aggregate (article, 2026-02-01)
Field: Materials Science — Biomaterials

Sequence‐Driven Modulation of the Multistage Self‐Assembly Process in Lamellin‐Type β‐Peptides ABSTRACT Peptide‐based assemblies have gained increasing attention in different areas of nanotechnology, drug delivery and molecular biology. Among these, non‐natural β‐peptide scaffolds are particularly promising, as their programmable and diverse secondary structures, high metabolic stability and strong self‐association propensity can be easily exploited to create variable constructs. We have recently demonstrated that heterochiral, acyclic β 3 ‐peptides assembled into striped lamellar nanostructures that induced antibacterial activity. The process of this assembly formation could be exploited in diverse areas, however identifying oligomerisation stages, and more importantly, controlling the spontaneous process at different levels is still lacking. In this study, a set of analogues heterochiral hexameric β 3 ‐peptide sequences was investigated to understand how systematic, small variations of the sequences, such as single point mutation or N‐terminal chemical modification, can influence the resulting assemblies and allow the control of formed morphologies. TEM and cryo‐EM combined with molecular dynamics simulation enabled the identification and differentiation of morphological stages throughout the entire multi‐step process. Depending on the position of the sequence modifications, the self‐assembled structures formed small oligomers, individual protofibrils, extended, flat lamellae, bundles and macroscopic clusters. These results outline how the self‐assembly process of short heterochiral β‐peptides can be qualitatively fine‐tuned by sequence modifications, which contribute to understanding the general peptide assembly processes for their fibrillar morphologies. Process (computing) ; Sequence (biology) ; Lamellar structure ; Modulation (music) ; Nanostructure ; Molecular dynamics ; Set (abstract data type) ; Identification (biology) ; Position (finance) Supramolecular Self-Assembly in Materials ; Supramolecular Chemistry and Complexes ; Polydiacetylene-based materials and applications
Authors: Jun Seong Park | Trinh Thuan Khiet Nguyen | Lam Van Nguyen | Na Yeong Lee | Oh Sung Lim | Sungjoon Kweon | Min Bum Park
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Precise control of framework composition in Beta-type titanoaluminosilicates and their catalytic activity in glucose conversion Catalysis ; Dispersion (optics) ; Aluminosilicate ; Molar ratio ; Nanoporous ; Kinetics ; Composition (language) Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion
Authors: P. G. WANG | Mengxue Zhang | Jun Cai | Zhixuan Chen
Source: Chemical Papers (article, 2026-01-30)
Field: Materials Science — Polymers and Plastics

Structure and optical properties of polypyrrole oligomers prepared by solution polycondensation Polypyrrole ; Condensation polymer ; Substituent ; Crystallinity ; Polymer ; Electrochemistry Conducting polymers and applications ; Covalent Organic Framework Applications ; Synthesis and Properties of Aromatic Compounds
Authors: Risya Fahira Lubis | Esaka Juan Cessa | Helena Listiarini | Nanik Purwanti | Nadine Kurniadi | Vallerina Armetha | Endang Prangdimurti | Slamet Budijanto | Anja Drews | Joncer Naibaho | Azis Boing Sitanggang
Source: Chemie Ingenieur Technik (article, 2026-01-21)
Field: Materials Science — Materials Chemistry

Palm Oil Pickering Emulsions Stabilized by Zinc Oxide Nanoparticles and Glycerol Monostearate Abstract In recent years, Pickering emulsions (PE) and particle‐stabilized emulsions have attracted considerable interest owing to their biocompatibility, tunable properties, and their ability to resist coalescence. In this study, we investigated the use of generally recognized as safe (GRAS) ZnO nanoparticles and glycerol monostearate (GMS) as co‐emulsifiers to fine‐tune the stability of red palm oil‐based PE. The combination of both ZnO and GMS had a positive effect on the chemical stability and physical (static) stability of the emulsions. The difference in emulsifier ratio did not show a significant effect. Every emulsion prepared in this study showed unique rheological properties, which can be a potent replacer for hydrogenation process in margarine production. Pickering emulsion ; Emulsion ; Nanoparticle ; Rheology ; Palm oil ; Glycerol Pickering emulsions and particle stabilization ; Proteins in Food Systems ; Food Chemistry and Fat Analysis
Authors: Yana Redko | NATALIIA HUDZENKO
Source: Fibres and Textiles (article, 2026-03-01)
Field: Materials Science — Polymers and Plastics

PERCOLATION-GOVERNED FORMATION OF CONDUCTIVE NETWORKS IN POLYANILINE-FUNCTIONALIZED TEXTILE COMPOSITES Conductive polyaniline (PANI)-based textiles are developed using a heterocoagulation-controlled deposition mechanism. In contrast to conventional in situ polymerization, this approach exploits the interaction between oppositely charged PANI particles and textile substrates to form specialized percolation networks. Polyamide substrates form highly interconnected networks with excellent conductivity, while cotton nonwovens exhibit less regular pathways. The heterocoagulation approach allows for fine-tuning of the layer structure, lowers the percolation threshold, achieves high conductivity while maintaining textile flexibility, and enhances durability against washing, dry, and wet rubbing. This methodology presents a systematic approach for controlling the structure–property–percolation relationship in conductive textiles, enabling potential applications in sensors, antistatic fabrics, and flexible electronics. Antistatic agent ; Polyaniline ; Electrical conductor ; Textile ; Polyamide ; Durability ; Percolation (cognitive psychology) ; Conductivity Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Nanomaterials and Printing Technologies
Authors: Maxim Shmelev | Alena  E. Bolot&apos;ko | Yulia  K. Voronina | Evgeniya  A. Varaksina | Aleksandr  S. Chistyakov | Anna A. Bovkunova | Alexey  A. Anisimov | Anastasia  A. Levina | Andrey  V. Lalov | Natalia V. Gogoleva | Aleksandr  S. Novoselov | Ilya  V. Taydakov | Sergey  S. Shapovalov | Igor  L. Eremenko
Source: SSRN Electronic Journal (preprint, 2026-01-01)
Field: Materials Science — Materials Chemistry

Tuning the structure and photoluminescent properties of mixed-anionic compounds of Eu(III) and Tb(III) by varying the ratio of benzoate and 3,5-difluorobenzoate anions in the composition Photoluminescence ; Carboxylate ; Supramolecular chemistry ; Powder diffraction ; Ion ; Infrared spectroscopy ; Infrared ; Diffraction Lanthanide and Transition Metal Complexes ; Inorganic Chemistry and Materials ; Luminescence Properties of Advanced Materials
Authors: Tongyu Shi | Yutang Li | Zhanyuan Li | Qian Liu | Jie Zhou | Wenhe Xu | Yang Li | Dawei Dai | Rui He | Wenhua Zhou | Jiahong Wang | Xue-Feng Yu
Source: arXiv (Cornell University) (preprint, 2026-04-13)
Field: Materials Science — Materials Chemistry

A collaborative agent with two lightweight synergistic models for autonomous crystal materials research Current large language models require hundreds of billions of parameters yet struggle with domain-specific reasoning and tool coordination in materials science. Here, we present MatBrain, a lightweight collaborative agent system with two synergistic models specialization for crystal materials research. MatBrain employs a dual-model architecture: Mat-R1 (30B parameters) as the analytical model providing expert-level domain reasoning, and Mat-T1 (14B parameters) as the executive model orchestrating tool-based actions. Entropy analysis confirms that this architecture resolves the conflict between tool planning and analytical reasoning by decoupling their distinct entropy dynamics. Enabled by this dual-model architecture and structural efficiency, MatBrain significantly outperforms larger general-purpose models while reducing the hardware deployment barrier by over 95%. MatBrain exhibits versatility across structure generation, property prediction, and synthesis planning tasks. Applied to catalyst design, MatBrain generated 30,000 candidate structures and identified 38 promising materials within 48 hours, achieving approximately 100-fold acceleration over traditional approaches. These results demonstrate the potential of lightweight collaborative intelligence for advancing materials research capabilities. Architecture ; Software deployment ; Decoupling (probability) ; Entropy (arrow of time) ; Domain (mathematical analysis) ; Autonomous agent Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Electronic and Structural Properties of Oxides
Authors: Mohan Jiang | Dayuan Fu | Junhao Shi | Ji Zeng | Weiye Si | Keyu Li | Xuefeng Li | Yang Xiao | Wenjie Li | Dequan Wang | Pengfei Liu
Source: arXiv (Cornell University) (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

daVinci-Agency: Unlocking Long-Horizon Agency Data-Efficiently While Large Language Models (LLMs) excel at short-term tasks, scaling them to long-horizon agentic workflows remains challenging. The core bottleneck lies in the scarcity of training data that captures authentic long-dependency structures and cross-stage evolutionary dynamics--existing synthesis methods either confine to single-feature scenarios constrained by model distribution, or incur prohibitive human annotation costs, failing to provide scalable, high-quality supervision. We address this by reconceptualizing data synthesis through the lens of real-world software evolution. Our key insight: Pull Request (PR) sequences naturally embody the supervision signals for long-horizon learning. They decompose complex objectives into verifiable submission units, maintain functional coherence across iterations, and encode authentic refinement patterns through bug-fix histories. Building on this, we propose daVinci-Agency, which systematically mines structured supervision from chain-of-PRs through three interlocking mechanisms: (1) progressive task decomposition via continuous commits, (2) long-term consistency enforcement through unified functional objectives, and (3) verifiable refinement from authentic bug-fix trajectories. Unlike synthetic trajectories that treat each step independently, daVinci-Agency's PR-grounded structure inherently preserves the causal dependencies and iterative refinements essential for teaching persistent goal-directed behavior and enables natural alignment with project-level, full-cycle task modeling. The resulting trajectories are substantial--averaging 85k tokens and 116 tool calls--yet remarkably data-efficient: fine-tuning GLM-4.6 on 239 daVinci-Agency samples yields broad improvements across benchmarks, notably achieving a 47% relative gain on Toolathlon. Beyond benchmark performance, our analysis confirms... Workflow ; Verifiable secret sharing ; Task (project management) ; Agency (philosophy) ; Bottleneck ; Benchmark (surveying) ; Key (lock) ; Software ; Consistency (knowledge bases) ; Coherence (philosophical gambling strategy) Machine Learning in Materials Science ; Scientific Computing and Data Management ; Software Engineering Research
Authors: Mohan Jiang | Dayuan Fu | Junhao Shi | Ji Zeng | Weiye Si | Keyu Li | Xuefeng Li | Yang Xiao | Wenjie Li | Dequan Wang | Pengfei Liu
Source: Open MIND (preprint, 2026-02-02)
Field: Materials Science — Materials Chemistry

daVinci-Agency: Unlocking Long-Horizon Agency Data-Efficiently While Large Language Models (LLMs) excel at short-term tasks, scaling them to long-horizon agentic workflows remains challenging. The core bottleneck lies in the scarcity of training data that captures authentic long-dependency structures and cross-stage evolutionary dynamics--existing synthesis methods either confine to single-feature scenarios constrained by model distribution, or incur prohibitive human annotation costs, failing to provide scalable, high-quality supervision. We address this by reconceptualizing data synthesis through the lens of real-world software evolution. Our key insight: Pull Request (PR) sequences naturally embody the supervision signals for long-horizon learning. They decompose complex objectives into verifiable submission units, maintain functional coherence across iterations, and encode authentic refinement patterns through bug-fix histories. Building on this, we propose daVinci-Agency, which systematically mines structured supervision from chain-of-PRs through three interlocking mechanisms: (1) progressive task decomposition via continuous commits, (2) long-term consistency enforcement through unified functional objectives, and (3) verifiable refinement from authentic bug-fix trajectories. Unlike synthetic trajectories that treat each step independently, daVinci-Agency's PR-grounded structure inherently preserves the causal dependencies and iterative refinements essential for teaching persistent goal-directed behavior and enables natural alignment with project-level, full-cycle task modeling. The resulting trajectories are substantial--averaging 85k tokens and 116 tool calls--yet remarkably data-efficient: fine-tuning GLM-4.6 on 239 daVinci-Agency samples yields broad improvements across benchmarks, notably achieving a 47% relative gain on Toolathlon. Beyond benchmark performance, our analysis confirms... Workflow ; Verifiable secret sharing ; Task (project management) ; Agency (philosophy) ; Bottleneck ; Benchmark (surveying) ; Key (lock) ; Software ; Consistency (knowledge bases) ; Coherence (philosophical gambling strategy) Machine Learning in Materials Science ; Scientific Computing and Data Management ; Software Engineering Research