jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhenzhong Wang | Yuhan Hou | Chenggong Huang | Yuxuan Du | Dacheng Tao | Min Jiang
Source: arXiv (Cornell University) (preprint, 2026-01-22)
Field: Materials Science — Materials Chemistry

Endowing Molecular Language with Geometry Perception via Modality Compensation for High-Throughput Quantum Hamiltonian Prediction The quantum Hamiltonian is a fundamental property that governs a molecule's electronic structure and behavior, and its calculation and prediction are paramount in computational chemistry and materials science. Accurate prediction is highly reliant on extensive training data, including precise molecular geometries and the Hamiltonian matrices, which are expensive to acquire via either experimental or computational methods. Towards a fast yet accurate method for Hamiltonian prediction, we first introduce a geometry information-aware molecular language model to bypass the use of expensive molecular geometries by only using the readily available molecular language -- simplified molecular input line entry system (SMILES). Our method employs multimodal alignment to bridge the relationship between SMILES strings and their corresponding molecular geometries. Recognizing that the molecular language inherently lacks explicit geometric information, we propose a geometry modality compensation strategy to imbue molecular language representations with essential geometric features, thereby enabling accurate predictions using SMILES. In addition, given the high cost of acquiring Hamiltonian data, we devise a weakly supervised strategy to fine-tune the molecular language model, thus improving the data efficiency. Theoretically, we prove that the prediction generalization error without explicit molecular geometry can be bounded through our modality compensation scheme. Empirically, our method achieves superior computational efficiency, providing up to 100x speedup over conventional quantum mechanical methods while maintaining comparable prediction accuracy. We further demonstrate the practical case study of our approach in the screening of electrolyte formulations. Hamiltonian (control theory) ; Quantum ; Bounded function ; Hamiltonian mechanics ; Generalization ; Geometric modeling ; Hamiltonian system Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Computational Drug Discovery Methods
Authors: Susumu Saito | C. Murata | Taku Wakabayashi | Naoki Noto | Mineto Uchiyama | Arash Ghaderi | Masami Kamigaito
Source: Research Square (preprint, 2026-01-19)
Field: Chemistry — Inorganic Chemistry

PNNP-iridium: A prototypical catalyst framework tailored for diverse hydrogenative depolymerization of polyesters Depolymerization ; Polyester ; Catalysis ; Iridium ; Polymer ; Phosphine ; Commodity chemicals Asymmetric Hydrogenation and Catalysis ; Organometallic Complex Synthesis and Catalysis ; Advanced Polymer Synthesis and Characterization
Authors: Marco Taddei
Source: Dalton Transactions (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Aliovalent solid solutions of metal–organic frameworks Metal-organic frameworks (MOFs) are amenable to the formation of solid solutions by the isomorphous substitution of the organic linker and/or the metal ion. In the case of metal substitution, the incorporation of aliovalent species, <i>i.e.</i>, species having a different oxidation state than the original ion, leads to the generation of excess charges in the framework, which must be compensated. Depending on the charge compensation mechanism, new properties can emerge. Although limited work has been done so far in this research area, aliovalent substitution has the potential to become an important tool to fine-tune the physico-chemical properties of MOFs and should be investigated more systematically. Here, the available literature on the aliovalent solid solutions of MOFs is critically analysed under the lens of inorganic solid-state chemistry. Solid solution ; Linker ; Solid-state ; Work (physics) ; Metal-organic framework ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; X-ray Diffraction in Crystallography
Authors: Zh.K. Kalkozova | L. V. Gritsenko | Kh.A. Abdullin | D.T. Tastaibek | S.Y. Sarvadiy | Zh.U. Paltusheva | M.B. Aitzhanov
Source: Recent Contributions to Physics (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Hydrothermal synthesis and characterization of ZnCo₂O₄ nanostructures In this work, three types of zinc cobaltite ZnCo2O4 structures, namely, nanorods, nanowires, and plates, were synthesized on nickel foam using a simple hydrothermal method. The morphology and structural characteristics of the synthesized samples were studied. The grown structures can be used as a basis for enzyme-free electrochemical biosensors. A detailed analysis of a series of six samples synthesized at different Zn:Co ratios (1:1, 1:10, and 10:1) was performed using scanning electron microscopy. The results of the study of the elemental composition of ZnCo₂O₄ nanostructures synthesized by the hydrothermal method on nickel foam showed that the composition of the obtained materials correlates with the composition of the initial growth solution, confirming the controllability of the doping process. The absence of any impurities indicates a high purity of the synthesized samples. The data obtained confirm the possibility of precise control of the stoichiometry of zinc cobaltite. It is shown that the morphology of the grown samples depends on the stoichiometry of the precursors, providing controlled growth of nanostructured materials. It is shown that the hydrothermal method for the synthesis of ZnCo₂O₄ nanostructures allows obtaining materials with a wide range of stoichiometry from cobalt- to zinc-containing phases, which opens up opportunities for fine-tuning the effective, functional properties of ZnCo₂O₄. Hydrothermal circulation ; Stoichiometry ; Hydrothermal synthesis ; Cobaltite ; Nanostructure ; Zinc ; Characterization (materials science) ; Nickel Supercapacitor Materials and Fabrication ; Magnetic Properties and Synthesis of Ferrites ; Copper-based nanomaterials and applications
Authors: Sebastijan Ričko | Valdemar J. Enemærke | Finn Hagen | Karl Anker Jørgensen
Source: Organometallics (article, 2026-02-10)
Field: Chemistry — Inorganic Chemistry

Mechanistic Insights in Cobalt-Salen Complexes in Oxa-6π Electrocyclizations The present work studies the role half-salen cobalt-complexes in the oxa-6π electrocyclizations of O’Donnell’s Schiff bases. Based on chemical modulations of the electronic nature of half-salen cobalt complexes catalyzing the oxa-6π electrocyclization of Schiff bases to benzoxazines, a series of mechanistic investigations, including reaction rate measurements, deuterium-labeling studies, and linear-free energy relationships, reveal a fine-tuned mechanism consisting of three fundamental chemical steps. These chemical steps resembles the operating mechanism in the galactose oxidase enzyme. Galactose oxidase ; Mechanism (biology) ; Chemical reaction ; Reaction mechanism ; Cobalt ; Schiff base ; Chemical energy Metal-Catalyzed Oxygenation Mechanisms ; Carbohydrate Chemistry and Synthesis ; Axial and Atropisomeric Chirality Synthesis
Authors: Laraib Kiran | Sumaira Naeem | Khuram Shahzad | Abdul Haleem | Awais Ahmad | Afrasiab khan | Uzair Naeem | Abdul Rehman | Muhammad Imran Shahzad
Source: International Journal of Energy Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

A Review on the Recent Progress of Two‐Dimensional (2D) MXenes and Graphene‐Based Anode Materials for Advanced Sodium‐Ion Batteries The performance of sodium‐ion battery (SIB) is dependent on the inherent characteristics of materials. Extensive research has been done on two‐dimensional (2D) materials due to their exceptional features. MXenes, which are 2D transition metal carbides and nitrides, exhibit outstanding performance in Na + ion batteries due to their high stability, hydrophilic surface, and good conductivity. However, MXenes’ limited capacity and tendency to restack hindered their electrochemical effectiveness. A good approach to address these problems is to design a heterolayered structure using other metal oxides. The electrode synergistically integrated the metallic conductivity of MXene. The recent advancement of MXene layers offers possibilities for the development of numerous novel structures. The versatile chemistry of MXene enables fine‐tuning of its performance in the realm of energy storage. Furthermore, certain unique characteristics of electrochemical energy storage (EES) have been uncovered. Likewise, graphene has gained significant interest as an anode material for SIBs because of its outstanding physical and chemical capabilities. Graphene can enhance electrodes; when paired with other nanomaterials, reaction kinetics can reduce large volume changes and increase electrical conductivity. This review shows a comprehensive analysis of the latest developments in using graphene‐ and MXene‐based anodes for SIBs. MXenes ; Anode ; Battery (electricity) ; Graphene ; Energy storage ; Electrochemistry ; Nanoarchitectures for lithium-ion batteries MXene and MAX Phase Materials ; Advancements in Battery Materials ; Advanced Battery Materials and Technologies
Authors: Armando Mandlule | Yue Liu | Susanne Schwanz | Yvonne Pieper | Heike Scharf | Kamila Iskhakova | Andre Luiz Coelho Conceicao | D. C. Florian Wieland | Berit Zeller-Plumhoff | Francesca M. Toma | Axel T. Neffe
Source: Desy Publications Database (Deutsches Elektronen-Synchrotron DESY) (article, 2026-01-01)
Field: Materials Science — Biomaterials

Correlative characterization of stereocomplex formation in blends of aliphatic polyester P(PCL m - b -PLLA n ) multiblock-copolymers and PDLA In phase-separating multiblock copolymers it is a challenge to quantify the relationship between molecular structure and functional properties, yet this quantification is crucial for processing and applications. Here, we describe the molecular structure and phase behavior-properties relationships for a modular system of poly[(ε-caprolactone)-b-poly(L-lactide)] multiblock copolymers with well-defined long/short block lengths and their blends with poly(D-lactide) (PDLA) of varying lengths. The formation of crystallite types and sizes as well as absolute and relative crystallinities of PCL, PLA homocrystallites (HC), and PLA stereocrystallites (SC) were studied by DSC and WAXS, and visualized by TEM, POM, and AFM. We reveal that SC formation occurs in blends containing a ratio between 1 : 1 and 1 : 4 ratio of PDLA and PLLA. In systems with much longer PCL than PLLA sequence length (113 : 18), SC formation is inhibited. Blend crystallinity was highest for a medium PDLA length. SC formation is preferred over HC formation, and SCs act as nucleation points for PCL crystallization. In our work the segment length had a trend to correlate with crystallite sizes. Tensile strength (from 0.5 to 8 MPa) and elongation at break (from 10% to &gt;750% at room temperature) could be increased simultaneously by allowing SC formation, which in the studied blends correlated with low overall crystallinity. Our study shows strategic polymer synthesis and blending for the precise control of stereocomplex formation and fine-tuning in high-performance PLA-based materials. These findings support the knowledge-based choice of blend composition and segment length to tailor versatile materials with tunable mechanical and thermal properties. Crystallite ; Crystallinity ; Nucleation ; Copolymer ; Polymer ; Ultimate tensile strength ; Characterization (materials science) ; Polyester biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Catalysis for Biomass Conversion
Authors: Litao Liu | Lei Huang | Youliang Wu | Chenyang Ling | Yiping Jiang | Meichao Li | Zhenlu Shen
Source: Chemical Communications (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Light-induced controlled synthesis of arylsulfonyl oxindoles and arylsulfonyl amides under catalyst- and oxidant-free conditions We report a highly efficient and mild light-induced Truce-Smiles rearrangement (TSR) reaction. Starting from a common <i>N</i>-arylsulfonyl acrylamide, the reaction products can be strategically switched by fine-tuning the reaction parameters, enabling the selective generation of either arylsulfonyl oxindoles or arylsulfonyl amides. This method operates under mild reaction conditions without the need for metal catalysts, photocatalysts, or oxidants. It offers high controllability and a broad substrate scope, thereby presenting significant potential for applications. Reaction conditions ; Substrate (aquarium) ; Controllability ; Degradation (telecommunications) ; Sulfone Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Nattapol Ma | Hideka Ando | Renzhi Ma | Takashi Nakanishi
Source: Small (article, 2026-02-13)
Field: Chemistry — Inorganic Chemistry

Engineering Proton Conductive Metal–Organic Glasses Through Secondary Network Formers Crystal-liquid-glass phase transitions in coordination polymers (CPs) and metal-organic frameworks (MOFs) have opened new opportunities for materials processing and for accessing novel or enhanced functionalities inherited from their crystalline precursors. However, strategies to modulate the properties of the resulting glassy states, collectively referred to as metal-organic glasses (MOGs), have primarily relied on crystal engineering. Such approaches face intrinsic limitations, as the rare occurrence of melting behavior in CPs/MOFs and the narrow compositional windows that sustain a stable liquid phase restrict access to new structures and properties. Inspired by the compositional tunability of conventional oxide glass, this work explores a strategy to modulate MOG properties by incorporating inorganic zirconium hydrogen phosphate as a secondary network former. We hypothesize that the mismatch between tetrahedrally coordinated Zn<sup>2+</sup> in the parent MOG and octahedrally coordinated Zr<sup>4+</sup> in the additive induces distinct structural and functional modifications. By systematically varying the content of the zirconium hydrogen phosphate, we demonstrate a linear increase in the glass transition temperature, viscosity, and anhydrous proton conductivity, reaching 2.6 mS cm<sup>-1</sup> at 150°C. These results highlight the potential of translating design principles from inorganic glass science to fine-tune the properties of MOGs. Proton ; Phase (matter) ; Zirconium ; Electrical conductor ; Zirconium phosphate ; Glass transition ; Polymer ; Phase transition Metal-Organic Frameworks: Synthesis and Applications ; Thermal Expansion and Ionic Conductivity ; Zeolite Catalysis and Synthesis
Authors: Jinhua Wang | Tiantian Shao | Ruiling Huang | Ruhai Zuo | Qiaoling Zhang | Chengfeng Xiong | Zhiping Le
Source: European Journal of Organic Chemistry (article, 2026-01-24)
Field: Chemistry — Organic Chemistry

Confinement‐Induced [2 + 2] Photodimerization of Vinylenes Within a Flexible Metal–Organic Cage Molecular confinement is a viable method to fine‐tune the reactivity of chemical species. Metal–organic cages, which have large void spaces within, are especially attractive entities for encapsulating various guests. Here, a water‐soluble flexible metal–organic cage was used to confine two guest molecules, as either homo‐ or heterodimers with a high uptake efficiency. Photo irradiation of the inclusion complexes results in a smooth photo [2 + 2] dimerization reaction in aqueous solution despite the flexibility of this metal–organic cage. The preorganization of two molecules within the cage was responsible for the smooth photo‐dimerization, both for the homodimer and heterodimer. Kinetic study of the photoreaction revealed a pseudo‐first‐order reaction, implying a preformed dimer of guests within the cage was responsible for the reaction. Cage ; Dimer ; Molecule ; Aqueous solution ; Irradiation ; Reactivity (psychology) ; Cage effect Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Minglei Zhang | Jacqueline M. Cole
Source: Journal of Chemical Information and Modeling (article, 2026-03-27)
Field: Materials Science — Materials Chemistry

Automatic Generation of a Mechanical Properties Question-Answering Data Set for Language Model Benchmarking: A Comparative Study of BERT, XLNet, and LLaMA Models Contextualized language models offer new opportunities for mining materials-science information from literature, but progress is limited by the absence of domain-specific question-answering (QA) data sets. This study addresses this by introducing MechQA, a data set of 202,068 pairs of questions and answers about mechanical properties that have been automatically distilled from 125,967 articles in the literature. Unlike small manually curated QA benchmarks or approaches that rely on domain-specific pretraining, MechQA provides a large-scale, automatically generated training resource derived directly from the primary literature. It covers five fundamental mechanical properties of materials: ultimate tensile strength, yield strength, fracture strength, Young's modulus, and ductility. Manual evaluation of this data set confirmed its high quality (precision 83.76%, recall 89.09%, F1 score 86.34%). We apply MechQA to fine-tune three representative transformer models: two extractive models, BERT-base and XLNet-base, each with 110 M parameters, and a generative LLaMA-3.1-Instruct model with 8B parameters fine-tuned using low-rank adaptation (LoRA). The MechQA data set was partitioned into 181,722 training and 20,346 validation QA pairs for this application. On the validation set, domain-specific extractive models achieve strong Exact Match (EM) and F1 score performance (BERT: 78.03% EM/84.50% F1; XLNet: 78.21% EM/84.70% F1) with improved expected calibration error (ECE) of 7.98% and 6.25%, respectively, while the LLaMA-domain model achieves 80.48% EM/86.25% F1 with an ECE of 8.08%. Notably, the two extractive models exhibit competitive performance despite their significantly smaller parameter size compared to the LLaMA model. These results demonstrate that automatic QA data set generation, coupled with targeted fine-tuning, provides an effective data-centric method for domain adaptation of language models for materials science. Transformer ; Set (abstract data type) ; Language model ; Calibration ; Data set ; F1 score ; Training set ; Data modeling ; Machine translation Machine Learning in Materials Science ; Topic Modeling ; Artificial Intelligence in Healthcare and Education
Authors: Tianren Zhang | Yi Shi | Jacob R Schwartz | Zihan Zhang | Sabrina E. Liskey | Christopher J Kloxin | Jeffery G. Saven | Darrin J. Pochan
Source: ACS Nano (article, 2026-02-09)
Field: Materials Science — Biomaterials

Terminal-Directed Supramolecular Liquid Crystal Formation by Designed Coiled-Coil Interparticle Stacking Elucidation of the sequence-level dynamics that direct the hierarchical assembly of peptides remains a challenge. Herein, a simulation-guided experimental framework demonstrates that computationally designed, single charge-type (SC), coiled-coil peptides exhibit multiple lyotropic liquid-crystalline (LC) phases via programmable, robust, nonionic, end-to-end stacking. This macroscopic phase behavior is encoded directly in the molecular interaction among terminal residues of the coiled-coil constituent peptides. Specifically, the conformational flexibility of the N-terminus and attractive interactions at the C-terminus promote end-to-end stacking between adjacent coiled coils, providing a lever for fine-tuning of interfacial interactions and, thus, the critical LC-forming concentration (CLC). The phase behavior of SC particles is presented with variation of added salt as well as peptide particle concentration, revealing a rich lyotropic behavior spanning nematic, hexagonal columnar, smectic A, and smectic B phases. Harnessing the molecular control over the stacked interface, tryptophan-mediated cross-linking at the terminal residues was performed, which significantly enhanced the mechanical properties of the liquid crystal system. These findings establish a clear strategy for encoding macroscopic material properties at the molecular level, offering a versatile blueprint for future <i>de novo</i> peptide design with coiled-coil building blocks. Stacking ; Lyotropic ; Supramolecular chemistry ; Lyotropic liquid crystal ; Liquid crystal ; Molecular dynamics ; Phase (matter) ; Hexagonal crystal system ; Peptide ; Flexibility (engineering) Supramolecular Self-Assembly in Materials ; Liquid Crystal Research Advancements ; Lipid Membrane Structure and Behavior
Authors: Constantin Schreck | Frank W. Heinemann | P. Kohler | Gerald Hörner | Birgit Weber
Source: EPub Bayreuth (University of Bayreuth) (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fine-Tuned Magnetic and Electrochemical Properties of a Series of Fe(II) Complexes with Asymmetric Jäger-Type (N₂O₂)²⁻ Ligands A series of seven new asymmetrically substituted Jäger-type (N2O2)2− ligands and their iron(II) complexes is reported, designed to probe how mixed substitution influences molecular and material properties. Comprehensive characterization—including magnetic measurements, X-ray diffraction, spectroscopy, electrochemistry, and density functional theory (DFT) calculations—shows that many optical and redox properties of the asymmetric ligands and complexes follow additive trends from their symmetric counterparts. Cyclic voltammetry reveals predictable fine-tuning of the Fe3+/2+ redox potential, while DFT calculations confirm the decisive role of carbonyl coordination: ketone donors enable spin-crossover (SCO), whereas ester donors stabilize the high-spin state. However, the SCO behavior of the bulk iron(II) materials often deviates; in some cases, SCO is suppressed, while in others, entirely new transition profiles appear. These findings highlight the decisive role of molecular symmetry and intermolecular packing in governing cooperativity in SCO materials. Cooperativity ; Density functional theory ; Intermolecular force ; Redox ; Electrochemistry ; Series (stratigraphy) ; Cyclic voltammetry Magnetism in coordination complexes ; Metal-Catalyzed Oxygenation Mechanisms ; Porphyrin and Phthalocyanine Chemistry
Authors: Mouna Derbali | A Guesmi | Atef Mayoufi | Habib Ayeb | Naoufel Ben HAMADI | Youssef Arfaoui | J. Thibonnet | Taoufik Soltani
Source: Journal of Molecular Structure (article, 2026-01-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Phase behavior and thermal analysis of asymmetric supramolecular liquid crystals with enhanced dielectric properties Liquid crystal ; Mesogen ; Dielectric ; Supramolecular chemistry ; Phase (matter) ; Alkoxy group ; Relaxation (psychology) ; Thermal stability ; Anisotropy Liquid Crystal Research Advancements ; Synthesis and properties of polymers ; Dielectric materials and actuators