jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Simon Fernbach | Egbert Zojer | Natalia Bedoya-Martínez
Source: Preprints.org (preprint, 2026-03-27)
Field: Materials Science — Materials Chemistry

Using Machine-Learned Force Fields for Describing Heat-Transport Related Quantities in AlGaN and Derived Materials In this work, we develop machine-learned moment tensor potentials (MTPs) to simulate the static and dynamic structural properties in AlxGa1−xN and related materials. The potentials are trained on DFT-calculated data for forces, stresses, and energies obtained from random atomic displacements and cell deformations. MTP-calculated physical properties, including lattice and elastic constants, thermal expansion, harmonic and anharmonic vibrational properties, and the thermal conductivity, are benchmarked against first-principles results and experimental data. The comparisons testify to the very high accuracy achieved by the machine-learned potentials despite the massively reduced computational effort. Additionally, the impact of various aspects of the MTP training procedure is examined. Anharmonicity ; Thermal ; Tensor (intrinsic definition) ; Harmonic ; Moment (physics) ; Lattice (music) ; Experimental data Machine Learning in Materials Science ; Thermal properties of materials ; GaN-based semiconductor devices and materials
Authors: Yinyan Su | Duoqing Wang | K. Chen | Yan Xu
Source: ChemRxiv (article, 2026-03-27)
Field: Chemistry — Organic Chemistry

1,2-Migration of Oxamoyl-Protected Alcohols via Reversible C–H Sampling Alcohols are ubiquitous in natural products and serve as versatile synthetic handles; however, the relocation of a hydroxyl group to an adjacent C–H site remains an underdeveloped yet highly valuable transformation. Herein, we report a photocatalytic 1,2-translocation of oxamoyl-protected alcohols enabled by a reversible C–H sampling strategy. Utilizing a cooperative hydrogen atom transfer catalytic system, a range of carbon radicals are transiently generated, while the β-acyloxy alkyl radical selectively undergoes a 1,2-acyloxy shift to afford the rearranged product. The oxamoyl protecting group exhibits superior performance, likely accelerating the radical-acyloxy rearrangement while simultaneously enhancing β-HAA probability. This redox-neutral methodology accommodates a broad substrate scope with predictable regio- and stereoselectivity, including the late-stage modification of complex bioactive molecules. Beyond facile hydrolytic removal, the oxamoyloxy handle can be directly converted into alkyl iodides, providing an additional entry point for further diverse functionalizations. Alkyl ; Catalysis ; Substrate (aquarium) ; Radical ; Hydrolysis ; Sampling (signal processing) ; Hydrogen ; Hydrogen atom Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Yusuke Hibi | Yasuyuki Nakamura | Shiho Uesaka | Masanobu Naito
Source: Macromolecules (article, 2026-01-19)
Field: Materials Science — Materials Chemistry

Reference-Free Quantitative Mass Spectrometry Enables Sequencing of Resist Copolymers and Reveals Sequence-Dependent Deprotection Sensitivity The influence of monomer sequence in resist polymers on line-edge roughness (LER) has long remained elusive in semiconductor lithography. Although the arrangement of degradable and nondegradable monomers should affect polymer solubility in developer solutions, the lack of sequencing methods has prevented analysis of sequence-LER correlations. Here, we present a sequencing approach for resist polymers using pyrolysis mass spectrometry (pyrolysis-MS), which quantifies short-sequence frequencies from pyrolyzed oligomer fragments. Methacrylate-based resist polymers, however, undergo depolymerization and side chain cleavage, generating fragments too small to retain sequence information. Nevertheless, we found these instabilities themselves are sequence-dependent, as shown by computational modeling, encoding sequence information in decomposition temperature profiles. By exploiting both mass- and temperature-domains, our strategy enables sequencing of resist copolymers previously considered inaccessible. Moreover, sequence-dependent side chain instabilities imply that resist responsiveness in deprotection processes may also depend on sequence. The proposed sequencer offers a path to unravel the long-standing sequence-LER relationship. Resist ; Depolymerization ; Polymer ; Monomer ; Oligomer ; Copolymer ; Mass spectrometry ; Decomposition Block Copolymer Self-Assembly ; Advancements in Photolithography Techniques ; Copper Interconnects and Reliability
Authors: Mohsen Sotoudeh | Udaykumar Gajera | Axel Groß
Source: ChemRxiv (article, 2026-04-07)
Field: Materials Science — Materials Chemistry

From Data to Design: Physics-Informed Symbolic Regression Reveals Ionic Mobility Descriptors in Batteries Large, high-quality datasets are essential for accelerating materials discovery. However, challenges related to data accessibility and analysis often prevent these datasets from having full impact. Here, we introduce DISCOVER, an open-source descriptor analysis framework designed to facilitate systematic data exploration and descriptor identification for desired or undesired material functions. Using this framework, descriptors can be identified even for complex materials properties, enabling interpretable and data-driven optimization of targeted materials. Alongside the framework, we present an open-access database containing 765 spinel compounds that are relevant to battery applications. These compounds were derived from periodic density functional theory (DFT) simulations, which provide the structural, electronic, and electrochemical properties necessary for understanding and optimizing spinel materials for use in energy storage technologies. Applying this database together with DISCOVER, we uncover a universal, physics-informed descriptor for ionic mobility across oxide, sulfide, and selenide spinels. Specifically, we demonstrate that the migration barrier is fundamentally governed by a direct competition between the thermodynamic site preference and the geometric anion positional parameter. By providing this open-access resource coupled with analytical tools, we aim to promote reproducibility and accelerate the data-driven design of high-performance energy storage materials. Identification (biology) ; Resource (disambiguation) ; Spinel ; Battery (electricity) ; Energy (signal processing) ; Ionic bonding Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Inorganic Chemistry and Materials
Authors: Hiroto Okuyama | Manami Oura | Azuki Yoshida | Yudai Kurihara | Yuhei Oshiba | Hidenori Kuroki | Takeo Yamaguchi
Source: ChemRxiv (article, 2026-03-05)
Field: Materials Science — Surfaces, Coatings and Films

Three Physically Distinct Modes of Protein Adsorption on Zwitterionic Polymer Brushes Zwitterionic polymer brushes are extensively used to fabricate antifouling interfaces.However, the factors governing their protein adsorption behavior remain poorly understood because hydration, chain conformation, and electrostatic interactions occur simultaneously.In this study, we demonstrate that protein adsorption on phosphorylcholine-based zwitterionic brushes does not follow a single hydration-driven pathway.Instead, it proceeds via three distinct adsorption modes, each of which exhibits a characteristic viscoelastic signature.By independently varying the graft density and molecular weight and analyzing the interfacial mechanics using quartz crystal microbalance with dissipation, we identified the conditions that promote substrate-mediated rigid adsorption, hydrated weak adsorption, or brush internal ternary adsorption.These modes exhibit 2 differential dependencies on brush architecture, revealing that minimal adsorption occurs at intermediate chain densities where substrate exposure, hydration repulsion, and polymer-protein dipolar interactions are balanced.Collectively, these findings establish a mechanistic framework for protein adsorption on zwitterionic brushes and provide quantitative guidelines for the rational design of nextgeneration antifouling materials. Polymer ; Adsorption ; Protein adsorption ; Monomer ; Copolymer Polymer Surface Interaction Studies ; Hydrogels: synthesis, properties, applications ; Diatoms and Algae Research
Authors: Tomokazu Ishihara | Ryuhei Sato | Yasushi Shibuta
Source: MATERIALS TRANSACTIONS (article, 2026-01-29)
Field: Materials Science — Materials Chemistry

Atomic-Scale Polycrystal Reconstruction Using Diffusion Models A method combining a variational autoencoder (VAE) and a denoising diffusion probabilistic model (DDPM) is proposed to efficiently compress and reconstruct complex, large-scale atomic coordinates, such as those in polycrystals. Using the atomic coordinates of Ni polycrystalline, we show that the combination of the VAE and DDPM improves reconstruction accuracy compared with the VAE alone. Moreover, the proposed method can reproduce the time evolution of atomic coordinates from MD simulations, even when trained on a single polycrystal at a specific time. In addition, the deviation in the number of atoms from the original coordinates was found to be small across all subregions, including those with various facets and grain boundaries, demonstrating robustness of the model proposed in this study. Robustness (evolution) ; Diffusion ; Probabilistic logic ; Standard deviation ; Autoencoder ; Atom (system on chip) Machine Learning in Materials Science ; Microstructure and mechanical properties ; Model Reduction and Neural Networks
Authors: Jing Fang | Qianrong Fang
Source: Chemistry - A European Journal (article, 2026-01-28)
Field: Materials Science — Materials Chemistry

Pressure‐Induced Luminescence in Crystalline Porous Materials: Material System, Optical Behavior, and Structure‐Property Correlations Pressure-induced luminescence (PIL), activated through diamond anvil cell (DAC) techniques, has emerged as a vibrant research frontier with promising applications in sensing, data storage, and optoelectronics. Crystalline porous materials (CPMs), encompassing metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and hydrogen-bonded organic frameworks (HOFs), offer a uniquely versatile platform for studying and engineering this phenomenon. Their inherent characteristics-modular design, tunable topology, structural flexibility, and well-defined porosity-enable not only reversible and highly tunable piezochromic luminescence but also provide critical insights into fundamental structure-property relationships under mechanical stress. This review systematically consolidates recent advancements in the PIL of CPMs. We first establish the operational principles of the DAC as the principal pressure-generating tool. We then categorize and analyze PIL behaviors across the three major CPM families, elucidating how intrinsic factors-bonding nature (coordinative, covalent, or hydrogen-bonding), framework dimensionality, ligand chromophores, metal-node electronics, guest-framework interactions, and mechanical flexibility-govern optical responses to hydrostatic pressure generated by a DAC. Key paradigms, including reversible piezochromism, pressure-induced emission enhancement (PIEE), emission quenching, and ambient-retained luminescence, are discussed with representative studies. A dedicated comparative analysis synthesizes design principles and performance trade-offs across material systems. Finally, current challenges and perspectives are outlined to provide guidance for developing efficient, controllable, and multifunctional piezochromic materials with promising applications in advanced photonic technologies. Luminescence ; Photonics ; Hydrostatic pressure ; Porosity ; Diamond anvil cell ; Principal (computer security) ; Porous medium ; Diamond Luminescence and Fluorescent Materials ; Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Noor Zulfiqar | Fawad Inam | Islom Khudayberganov | Shakhlokhon Kurbanova
Source: Scientific Reports (article, 2026-01-03)
Field: Materials Science — Materials Chemistry

Sustainable synthesis and photocatalytic insights into Ag-doped copper oxide nanoparticles: a comparative study The fabrication of silver (Ag)-doped copper oxide (CuO) nanoparticles has attracted significant interest because of their improved photocatalytic efficiency and promising applications in environmental remediation. This study provides a comparative analysis of Ag-doped CuO nanoparticles synthesized through two different approaches: a conventional chemical method and a green synthesis route utilizing Moringa oleifera leaf extract as a natural reducing and stabilizing agent. The structural, morphological, and optical characteristics of the synthesized nanoparticles were examined using X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-Vis diffuse reflectance spectroscopy (UV-Vis DRS), and photoluminescence (PL) spectroscopy. The photocatalytic performance of Ag-doped CuO nanoparticles was assessed by degrading organic pollutants under visible light irradiation. The findings revealed that Ag doping notably enhanced charge carrier separation, minimized electron-hole recombination, and improved visible-light absorption, attributed to localized surface plasmon resonance (LSPR) effects. The green-synthesized Ag-CuO nanoparticles exhibited superior stability and photocatalytic efficiency, attributed to their smaller crystallite size, reduced agglomeration, and bio-organic capping provided by Moringa oleifera phytochemicals, which enhance surface reactivity and visible-light absorption, highlighting the advantages of sustainable, eco-friendly approaches in nanomaterial synthesis. The study provides valuable insights into the influence of synthesis methods on the physicochemical as well as photocatalytic properties of CuO nanocomposites doped with Ag, paving the way for their potential applications in wastewater treatment, antimicrobial coatings, and advanced photocatalytic systems. Photocatalysis ; Nanomaterials ; Surface plasmon resonance ; Nanoparticle ; Copper ; Copper oxide ; Nanocomposite ; Photoluminescence ; Diffuse reflectance infrared fourier transform Copper-based nanomaterials and applications ; Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Almendra A. Fernandez | Ana Obreque | Olga Rubilar | Edward Hermosilla
Source: International Journal of Molecular Sciences (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Rational Design of Mn-APTES/1-Methylimidazole Nanozymes: Enhanced Laccase-like Activity at Near-Neutral pH for Environmental Remediation Natural laccases are a widely reported option for pollutant degradation; however, their widespread application is severely restricted by high production costs, limited storage stability, and rapid inactivation at the neutral pH typical of wastewater treatment plants. To overcome these limitations, we rationally designed manganese-based nanozymes (Mn-APTES/1MeIm) that mimic natural metal-histidine coordination within a protective siloxane network. Optimization via Response Surface Methodology produced two variants, Mn-APTES/1MeIm-6 and Mn-APTES/1MeIm-7, revealing distinct synthesis mechanisms: catalytic activity at pH 6 is driven by synthesis temperature, whereas activity at pH 7 is controlled by the APTES:1MeIm molar ratio. TEM and XRD analysis confirmed a delaminated aminoclay architecture composed of electron-transparent nanosheets, while FTIR verified Mn-N coordination through characteristic blue shifts. The optimized nanozymes retained robust activity, exhibiting maximum reaction velocities of 4.331 µM min<sup>-1</sup> (Mn-APTES/1MeIm-6) and 1.71 µM min<sup>-1</sup> (Mn-APTES/1MeIm-7), whereas <i>Trametes versicolor</i> laccase was practically inactive. Practically, Mn-APTES/1MeIm-6 achieved 75% degradation of oxytetracycline in 120 min without detectable manganese leaching, significantly outperforming the natural enzyme (<13%). These findings present a robust, pH-stable alternative for sustainable environmental remediation. Rational design ; Laccase ; Environmental remediation ; Pollutant ; Catalysis ; Degradation (telecommunications) ; Trametes versicolor ; Response surface methodology Advanced Nanomaterials in Catalysis ; Enzyme-mediated dye degradation ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Imane Nait Irahal | A. Thoume | Asmaa Chbel | Hicham Wahnou | Fatima Abdou-Allah | Ayoub Lafnoune | Redouane Achagar | Driss Benmessaoud Left | M. Zertoubi | Noureddine Bourhim
Source: BioChem (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Carbon Dot Nanotherapeutics Modulating the Polyol Pathway and Targeting Infection Pathogens Associated with Diabetic Complications Background: Diabetes mellitus is a global health challenge associated with chronic complications like diabetic nephropathy and diabetic foot infections. Diabetic nephropathy, mediated by hyperglycemia-induced activation of the polyol pathway, represents a primary cause of end-stage renal disease. Additionally, infections caused by multidrug-resistant bacteria like Enterococcus faecalis lead to amputations and contribute to morbidity in diabetic patients. Methods: In this study, we synthetized nitrogen-doped carbon dots (N-CDs) using succinic acid with either hexamethylenediamine (N-HCD) or ethylenediamine (N-ECD) and evaluated their potential therapeutic applications. Results: Both N-HCD and N-ECD demonstrated a significant reduction in aldose reductase (AR) and sorbitol dehydrogenase (SDH) in vitro, with a substantial reduction in polyol pathway enzymatic activity. Furthermore, these N-CDs exhibited antibacterial activity against E. faecalis in vitro. Conclusions: Taken together, our findings suggest that N-HCD and N-ECD represent promising candidates for addressing diabetes-related complications and warrant further investigation for potential drug delivery applications. Polyol pathway ; Aldose reductase ; Enterococcus faecalis ; Diabetes mellitus ; Polyol ; Diabetic nephropathy ; Diabetic neuropathy ; Hexamethylenediamine Carbon and Quantum Dots Applications ; Aldose Reductase and Taurine ; Polyamine Metabolism and Applications
Authors: Yiwei Zhang | Ruizhi Zhang | Junbang Jiang | Yahui Huang | Han Chen | Jian Zhang | Guoqiang Luo | Qiang Shen
Source: Materials Genome Engineering Advances (article, 2026-02-06)
Field: Materials Science — Materials Chemistry

Deep Learning‐Based Prediction of Controllable Stress/Strain‐Rate Loading and Design for Loading Conditions ABSTRACT The graded density impactor (GDI) dynamic loading technique serves as a crucial method for achieving controllable stress/strain‐rate loading, where the loading velocity and adaptability of GDI structural design critically govern the loading results. Numerical simulations of layer‐wise modulation and shock wave transmission revealed a decoupling mechanism for stress and strain‐rate parameters. Specifically, the loading velocity determines the overall magnitude, whereas variations in interlayer thickness modulate the specific strain‐rate loading path. Building on this, a branched convolutional neural network (CNN)‐bidirectional long short‐term memory model (BLSTM) is developed to simultaneously predict stress/strain‐rate curves achieving R 2 = 0.95 and loading velocity achieving R 2 = 0.99 while enabling GDI thickness design. This methodology resolves multi‐physics coupling challenges in curve prediction and offers solutions for time‐dependent issues in extreme conditions. Decoupling (probability) ; Stress (linguistics) ; Coupling (piping) ; Adaptability ; Mechanism (biology) ; Dynamic loading ; Transmission (telecommunications) ; Shock (circulatory) High-Velocity Impact and Material Behavior ; Cellular and Composite Structures ; Structural Response to Dynamic Loads
Authors: Zahra Jamshidi | Seyed Mohammad Taghdisi | Khalil Abnous | Razieh Ghodsi | Farzin Hadizadeh
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Organic Chemistry

Multicomponent synthesis of novel imidazole-pyran derivatives: <i>in silico</i> and <i>in vitro</i> studies Herein, a three-component reaction was used for the synthesis of imidazole-pyran derivatives (4a-n) through the reaction between imidazol-5-carbaldehyde (1a-n), malononitrile (2), and methyl acetoacetate (3). The reaction process was simple, quick, proceeded without the need for any purification technique and used green solvents. The synthesized substances (4a-n) were evaluated for their potential anticancer effects on the MCF-7 (breast cancer), HT29 (colon cancer), and A2780cis (cisplatin-resistant ovarian cancer) cell lines, and a control normal cell line, CHO (Chinese hamster ovary). Notably, compounds 4e and 4h demonstrated pronounced effects on the MCF-7 cell line, with an IC<sub>50</sub> value of 11.74 ± 0.17 µM and 9.44 ± 0.17 µM, respectively. Compounds 4e and 4h also showed appropriate toxicity in the HT-29 and A2780cis cell lines. These two compounds (4e and 4h) also demonstrated the ability to suppress colony formation and trigger apoptosis in MCF-7 cells. Additionally, <i>in silico</i> studies, such as molecular docking and molecular dynamics, were conducted on VEGFR2. This approach investigated the interaction and binding types of the synthesized compounds in the receptor, their stability, and the change in the protein structure during molecular docking and molecular dynamics. Malononitrile ; Docking (animal) ; Chinese hamster ovary cell ; Alkylation ; Cell ; Acetone Multicomponent Synthesis of Heterocycles ; Synthesis of heterocyclic compounds ; Synthesis and biological activity
Authors: Jiaming Hu | Zhichao Guo | Jingyi Liang | Bartomeu Monserrat
Source: ArXiv.org (article, 2026-04-01)
Field: Materials Science — Materials Chemistry

Microscopic Theory of Superionic Phase Transitions: Nonadiabatic Dynamics and Many-Body Effects Superionic phase transitions have attracted extensive interest for decades due to their promising applications and rich underlying physics. In particular, complicated many-body effects and nonadiabatic dynamics are believed to play essential roles, limiting the explanatory power of phenomenological approaches and obscuring the microscopic mechanisms at play. In this work, we develop a unified theoretical framework for describing solid-state ionic conduction. After reviewing the conventional approximations, we construct a general lattice model that applies to both normal ionic and superionic conductors. By incorporating the nonadiabatic concerted-hopping mechanism and the many-body Coulomb interaction within a self-consistent mean-field scheme, we identify these two effects as the fundamental driving forces behind type-I and type-II superionic phase transitions, respectively. Our model directly reproduces key experimental observations. Within this unified framework, we further provide a comprehensive comparison between the two types of transitions. Overall, our work offers microscopic insight into superionic phase transitions and provides guidance for the design and optimization of advanced solid-state ionic conductors. Limiting ; Coulomb ; Phase transition ; Microscopic theory ; Ionic bonding ; Lattice (music) ; Work (physics) ; Phase (matter) Material Dynamics and Properties ; Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science