jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Iftikhar Hussain | Tensangmu Lama Tamang | Mohammad Nahidul Islam | K. Wang | Karanpal Singh | Kwang‐Hyun Baek | Bingang Xu | Kai Zhang
Source: The Chemical Record (article, 2026-02-19)
Field: Materials Science — Materials Chemistry

Stretchable MXenes for Supercapacitors: A Review The rapid advancement of wearable and implantable technologies drives the need for stretchable energy storage systems with strong electrochemical and mechanical performance. MXenes, 2D transition metal carbides/nitrides, are promising materials due to their high conductivity, tunable chemistry, and scalable fabrication. While effective in flexible devices, adapting MXenes for stretchable architectures remains a key challenge. This review highlights emerging strategies to develop MXene-based stretchable composites through various designs for supercapacitors. However, challenges such as interfacial stability, scalability, and durability under repeated deformation persist. We have summarized the transitioning of MXene-based stretchable composites from lab-scale to commercial products. Finally, this work outlines a path toward next-generation, stretchable energy storage solutions for wearable electronics, robotics, and othertechnologies. MXenes ; Stretchable electronics ; Wearable technology ; Wearable computer ; Energy storage ; Durability MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Filippo Bigi | Jeremy Keen Abbott | Philip Loche | Arslan Mazitov | Davide Tisi | Marcel F. Langer | Alexander Goscinski | Paolo Pegolo | Sanggyu Chong | Rohit Goswami | Pol Febrer | Sofiia Chorna | Matthias Kellner | Michele Ceriotti | Guillaume Fraux
Source: The Journal of Chemical Physics (preprint, 2026-02-11)
Field: Materials Science — Materials Chemistry

<tt>metatensor</tt> and <tt>metatomic</tt> : Foundational libraries for interoperable atomistic machine learning Incorporation of machine learning (ML) techniques into atomic-scale modeling has proven to be an extremely effective strategy to improve the accuracy and reduce the computational cost of simulations. It also entails conceptual and practical challenges, as it involves combining very different mathematical foundations as well as software ecosystems that are very well developed in their own right but do not share many commonalities. To address these issues and facilitate the adoption of ML in atomistic simulations, we introduce two dedicated software libraries. The first one, metatensor, provides multi-platform and multi-language storage and manipulation of arrays with many potentially sparse indices, designed from the ground up for atomistic ML applications. By combining the actual values with metadata that describes their nature and that facilitates the handling of geometric information and gradients with respect to the atomic positions, metatensor provides a common framework to enable data sharing between ML software-typically written in Python-and established atomistic modeling tools-typically written in Fortran, C, or C++. The second library, metatomic, provides an interface to store an atomistic ML model and metadata about this model in a portable way, facilitating the implementation, training, and distribution of models, and their use across different simulation packages. We showcase a growing ecosystem of tools, including low-level libraries, training utilities, and interfaces with existing software packages, that demonstrate the effectiveness of metatensor and metatomic in bridging the gap between traditional simulation software and modern ML frameworks. Python (programming language) ; Metadata ; Interoperability ; Software ; Bridging (networking) ; Interface (matter) ; Profiling (computer programming) ; Software framework Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Block Copolymer Self-Assembly
Authors: Cassidy Tobin | Kseniia M. Karnaukh | Hui Nie | Javier Read de Alaniz
Source: Advanced Functional Materials (article, 2026-01-07)
Field: Materials Science — Materials Chemistry

Photoswitchable Transport Systems: Mobility With Light ABSTRACT The survival of living systems hinges on the reliable transport of ions, electrons, molecules, and fluids over various time and length scales. As such, the design of responsive synthetic systems that enable life‐like transport or motion of similar cargo is key to next‐generation smart materials and devices. Achieving spatial and temporal control of motion using light‐responsive systems enables precise modulation over when and where molecular processes occur, ensuring functionality, efficiency, and predictability. The choice of mobile agent is vital when designing materials for specific applications. In this review, the photoswitchable movement of different types of cargos, including ions, electrons, molecules, and fluids, is elucidated. Photoswitching chemistries that enable different types of mobile responses will be discussed, with examples highlighting recent advances in areas such as optoelectronic devices, microfluidics, drug delivery, and gas storage. In addition, the barriers to light‐controlled movement and application in material systems are discussed. This review aims to advance the exploration of photoswitchable transport systems, with emphasis on key aspects that will enable practical applications, including control over material response (i.e., tunability), response time (speed), and scalability of material systems. Key (lock) ; Scalability ; Hinge ; Biomimetic materials ; Design elements and principles ; Mobile device ; Biomimetics ; Transport system Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Niraj K. Nepal | Lin‐Lin Wang
Source: npj Computational Materials (preprint, 2026-03-04)
Field: Materials Science — Materials Chemistry

Machine-learning guided search for phonon-mediated superconductivity in boron and carbon compounds We present a workflow that iteratively combines ab-initio calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter of which have been largely overlooked in previous studies. Electron-phonon coupling (EPC) properties and critical temperature (Tc) of 417 boron, carbon, and borocarbide compounds have been calculated with density functional perturbation theory (DFPT) and isotropic Eliashberg approximation. Our study addresses Tc convergence of Brillouin zone sampling with an ansatz test, stabilizing imaginary phonon modes for significant EPC contributions, and comparing the performance of two ML models, especially when including compounds of dynamical instability. We predict a few promising superconducting compounds with formation energy just above the ground state convex hull, such as Ca5B3N6 (35 K), TaNbC2 (28.4 K), Nb3B3C (16.4 K), Y2B3C2 (4.0 K), Pd3CaB (7.0 K), MoRuB2 (15.6 K), RuVB2 (15.0 K), RuSc3C4 (6.6 K) among others. Superconductivity ; Boron ; Phonon ; Carbon fibers ; Condensed matter physics ; Materials science ; Physics ; Nuclear physics ; Composite material Machine Learning in Materials Science ; Nuclear Physics and Applications ; Rare-earth and actinide compounds
Authors: Havva Nur Kobya | Abdulkadir Gül | Ömer Karpuz | Cemalettin Baltacı
Source: Food and Bioprocess Technology (article, 2026-01-22)
Field: Materials Science — Materials Chemistry

Investigation of the Antioxidant, Antibacterial, and Food Safety Potential of Silver and Copper Nanoparticles Green Synthesized Using Pointed Cherry Laurel (Prunus laurocerasus L.) Extract Abstract This study reports the green synthesis of silver (PFAgNPs) and copper (PFCuNPs) nanoparticles using an aqueous extract of pointed cherry laurel (Prunus laurocerasus L.) fruit (PF-E) and explores their applicability in food safety. The NPs were characterized via UV–Vis spectroscopy, FT-IR, XRD, SEM, EDX, and TEM confirming their successful formation and morphology. Total phenolic content (TPC), flavonoid content (TFC), and antioxidant capacity (TAC) were measured for both PF-E and the synthesized NPs. While PFCuNPs exhibited higher TPC, PFAgNPs showed superior TFC and TAC. Notably, antioxidant assays (DPPH, ABTS, FRAP) indicated stronger radical scavenging activity for PFCuNPs. Antibacterial tests against Escherichia coli , Enterococcus faecalis , Staphylococcus aureus , and Pseudomonas aeruginosa revealed broad-spectrum activity of PFAgNPs, with the highest inhibition against E. coli (19.4 ± 0.3 mm), whereas PFCuNPs showed dose-dependent efficacy, strongest against E. faecalis (9.6 ± 0.2 mm). LC–MS/MS analysis of the PF-E extract revealed quinic acid (63.42 mg/g), chlorogenic acid (2.38 mg/g), protocatechuic acid (0.07 mg/g), protocatechuic aldehyde (0.04 mg/g), hesperidin (0.03 mg/g), and naringenin (0.02 mg/g) as major components. The adsorption efficiencies of the synthesized PFAgNPs and PFCuNPs were evaluated against the toxic food contaminants patulin and HMF using both standard aqueous solutions and real food systems (apple juice). In standard aqueous solutions, PFAgNPs achieved removal efficiencies of 70.96% for patulin and 52.22% for HMF, while PFCuNPs showed 61.08% and 36.38%, respectively, at 5 g/L after 240 min. In real food systems, the adsorption efficiencies decreased, with PFAgNPs and PFCuNPs removing 34.24% and 32.90% of patulin, and 39.09% and 31.87% of HMF, respectively. The adsorption kinetics of HMF and patulin onto PFCuNP and PFAgNP were found to conform to both the pseudo-first-order and pseudo-second-order kinetic models for aqueous solutions as well as real samples. These findings confirm that the biosynthesized NPs offer dual functionality as antibacterial agents and toxin adsorbents, presenting a green, sustainable approach to food safety enhancement. Protocatechuic acid ; Patulin ; Chlorogenic acid ; Aqueous solution ; Naringenin ; Catechin ; Hesperidin ; Adsorption Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Phytochemicals and Antioxidant Activities
Authors: Rohit P. Prasankumar | Matthew Julian | Michael Hutcheon | C Heil | Liangzi Deng | D. N. Basov | C. W. Chu | Riccardo Comin | Philip Kim | Bryce Meredig | Chris J. Pickard | Warren E. Pickett | Timothy A. Strobel | Stuart Wolf | Eva Zurek | Nathan Myhrvold
Source: Proceedings of the National Academy of Sciences (article, 2026-03-09)
Field: Materials Science — Electronic, Optical and Magnetic Materials

The path to room-temperature superconductivity: A programmatic approach Room-temperature superconductivity is arguably the greatest challenge in condensed matter physics, with significant practical and commercial implications if it can be solved. There are no physical laws preventing this from occurring; indeed, superconductivity has been observed in so many different materials under so many different conditions that it is almost a "generic" property of nonmagnetic metals. This guides our viewpoint that high-temperature superconductivity is possible, if difficult to realize. Here, we lay out two grand challenges facing the field, titled the Prediction Challenge and the Engineering Challenge, and put forward a programmatic approach for overcoming them. The Prediction Challenge addresses the fact that our ability to predict new conventional superconductors has dramatically advanced in recent years, but most predicted materials are not experimentally synthesizable. To address this challenge, we propose a shift from modeling the superconducting critical temperature and dynamic stability toward high-throughput ab initio and predictive thermodynamics/synthesis modeling. The Engineering Challenge describes how we can control superconductivity with various "knobs," including pressure, nanostructuring, and light. However, our ability to predict how a specific knob will modify a given superconductor is limited, making it difficult to fully exploit them. We describe the current status and identify areas where additional work is needed to fully exploit six of the most common knobs. Progress in both of these grand challenges, while closely integrating theory and experiment into a continuous feedback loop and incorporating insights from fields beyond physics and materials science, could unlock the underlying keys to room-temperature superconductivity. Exploit ; Superconductivity ; Property (philosophy) ; Work (physics) ; Path (computing) ; Stability (learning theory) Iron-based superconductors research ; Machine Learning in Materials Science ; Physics of Superconductivity and Magnetism
Authors: Emmanuel Dan | Alan J. McCue | Davide Dionisi | Claudia Fernández Martín
Source: ACS Environmental Au (article, 2026-01-06)
Field: Chemistry — Organic Chemistry

Plastic Valorization into Added-Value Products via Microwave and Conventional Pyrolysis: A Review Plastics are indispensable due to their versatility and low cost, but their accumulation poses major environmental challenges. Conventional waste management methods like landfilling, incineration, and mechanical recycling are inadequate, spurring interest in advanced valorization techniques. Pyrolysis offers a pathway to convert plastic waste into value-added products; however, traditional pyrolysis is energy-intensive, requiring high temperatures and long reaction times. Microwave-assisted pyrolysis (MAPP) has emerged as a superior alternative, enabling rapid heating (up to 50 °C/min), lower temperatures (≤500 °C), and shorter reaction times (∼10 min). MAP improves energy efficiency, yield, and selectivity toward valuable fractions such as bitumen, toluene, xylene (BTX), and medium-chain olefins. This review uniquely compares conventional pyrolysis and MAP for plastic waste conversion, analyzing process fundamentals, reactor designs, catalyst innovations (hierarchical, metal-modified, regenerable types), and product outcomes. Life cycle assessment data reveal MAP's lower greenhouse gas emissions and water use compared to conventional pyrolysis, landfilling, and incineration. This work also highlights emerging applications, including hydrogen, jet fuel analogues, carbon nanotubes, and CO<sub>2</sub> adsorbents from char, especially from underexplored plastics like PET, PS, and PVC. This work also systematically compares literature data across multiple studies, presenting the results in tabular form, while the identified gaps in catalyst standardization and product optimization delineate important directions for future research. Microwave ; Raw material ; Process (computing) ; Quality (philosophy) ; Product (mathematics) Microwave-Assisted Synthesis and Applications ; Thermochemical Biomass Conversion Processes ; Lignin and Wood Chemistry
Authors: Yanjun Li | Siyu Liu | Binbin Yuan | Nico Graw | Prof. Dr. Lutz Ackermann
Source: Nature Communications (article, 2026-01-15)
Field: Chemistry — Organic Chemistry

Construction of remote dual stereocenters by electrochemical cobalt-catalyzed enantioselective desymmetrization The enantio- and diastereoselective construction of two stereogenic centers represents a highly attractive objective in synthetic chemistry. Extensive asymmetric catalytic methods have been developed for the formation of vicinal stereocenters. In contrast, the simultaneous construction of two constitutionally distinct stereogenic centers at remote positions in a single asymmetric catalytic step remains very scarce, owing to the lack of reliable models for distant stereochemical induction for both chiral entities. Herein, we report on an electrochemical cobalt-catalyzed asymmetric hydroacylation of enynes by a desymmetrization strategy that enables the enantio- and diastereo-selective construction of remote dual stereocenters. This unified catalytic platform exhibits broad substrate generality and affords four distinct classes of chiral products, each incorporating two chiral elements: 1,6-central/C-C axial chirality, 1,6-central/C-O axial chirality, 1,5-central/[2.2]paracyclophane planar chirality, and 1,5-central/ferrocene planar chirality. Desymmetrization ; Stereocenter ; Enantioselective synthesis ; Vicinal ; Catalysis ; Asymmetric induction Radical Photochemical Reactions ; Axial and Atropisomeric Chirality Synthesis ; Catalytic C–H Functionalization Methods
Authors: Xiuling Guo | Kaiyue Liu | Chaoqun Zheng | Along Ma | Shuxin Wang
Source: Aggregate (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Light Up a Nanocluster ABSTRACT Atomically precise metal nanoclusters (MNCs) have emerged as tailorable luminescent materials with visible to near‐infrared emission modulated by core (kernel) size, metal composition, and ligand engineering. These ultrasmall clusters exhibit discrete quantum‐confined electronic states with strong spin–orbit coupling (SOC), enabling diverse emission pathways. Current research focuses on elucidating emission mechanisms and developing strategies to enhance fluorescence quantum yields. In this review, we emphasize structure–photoluminescence (PL) correlations and the underlying excited‐state origins of luminescence: (i) coinage‐metal clusters display multiple emissive channels—including prompt fluorescence, room‐temperature phosphorescence, and TADF; (ii) the electronic gap and thus emission energy is directly governed by core size and metal identity, with core shrinkage and enhanced SOC generally inducing red‐shifts; and (iii) ligand shell properties (identity/rigidity/packing) control charge‐transfer pathways and nonradiative decay, while heterometal doping or rigidification modulates state ordering to brighten emission without necessarily shifting band positions. Importantly, many clusters exhibit dual‐emission behavior. We propose a coupled core–shell emissive‐state model in which one band originates from metal‐core excitation and the other from a ligand‐ or motif‐centered charge‐transfer state. Finally, we outline future challenges: dissecting core versus shell contributions to PL and boosting quantum efficiency through targeted control of cluster composition and ligand shell. Progress on these fronts is crucial for the rational design of next‐generation cluster emitters. Nanoclusters ; Cluster (spacecraft) ; Quantum dot ; Core (optical fiber) ; Band gap ; Aggregation-induced emission ; Fluorescence ; Excitation Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; Magnetism in coordination complexes
Authors: Ariane F. Hübner | Fabian Barthels
Source: ChemMedChem (article, 2026-02-20)
Field: Chemistry — Organic Chemistry

Direct‐to‐Biology: Streamlining the Path From Chemistry to Biology in Drug Discovery Direct-to-biology (D2B) has emerged as a transformative concept in early drug discovery, defined by the direct on-target screening of crude reaction mixtures without prior purification. First coined in 2021, the approach builds on advances in nanoscale synthesis platforms and was shaped by seminal studies that demonstrated the feasibility of plate-based microscale chemistry for library generation. Today, D2B is increasingly adopted in academia and industry, with campaigns exploring diverse reaction classes, targeting modalities, and assay platforms. Thus, very recently, the first commercial providers now offer D2B services for ligand optimization, further driving adoption. Yet, despite clear advantages in speed, cost, and sustainability, D2B also faces limitations from assay interference and technical constraints in reaction miniaturization. Looking ahead, integration with AI-driven design and high-content biology promises to expand the scope of D2B and position it as a robust complement to traditional discovery paradigms. Scope (computer science) ; Drug discovery ; Transformative learning ; Path (computing) ; Microscale chemistry ; Complement (music) Click Chemistry and Applications ; Biochemical and Structural Characterization ; Chemical Synthesis and Analysis
Authors: Victor Castaing | Simon Delacroix | Thierry Gacoin | Encarnación Arroyo | Manuel Romero | Gabriel Lozano
Source: Advanced Optical Materials (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Persistent Nanophosphors: Poised to Outperform Bulk Counterparts? Abstract The design of advanced materials often reveals how apparent imperfections, such as structural defects or impurities, can be transformed into functional advantages. In insulating oxide matrices, the controlled introduction of dopant ions is the first step toward efficient photoluminescence. Later, the engineering of additional defects, often detrimental for photoluminescence, gives rise to unique capabilities for optical energy storage and persistent luminescence. Initially driven by biomedical applications, nanomaterials currently occupy a central role in persistent phosphor research. However, elaboration processes allowing to preserve their nanoscale usually involve poor control over their crystallinity, leading to performance behind that of bulk materials. Developing nanophosphors with well‐defined morphology and energy levels engineered for tailor‐made and efficient energy storage presents a significant materials challenge. Yet once again, what seems a limitation may prove to be a powerful opportunity. By exploiting the nanoscale to engineer energy storage in an unprecedented manner, persistent nanophosphors can open a new era in advanced optical materials. This perspective highlights how emerging applications, progress in nanoscale synthesis, surface engineering, and integration into advanced architectures are opening the path toward multifunctional, application‐ready materials. Altogether, the nanoscale offers a transformative avenue that can enable persistent nanophosphors to outperform their bulk counterparts. Nanoscopic scale ; Energy storage ; Nanomaterials ; Dopant ; Transformative learning ; Computer data storage ; Oxide ; Scale (ratio) Luminescence Properties of Advanced Materials ; Magnesium Oxide Properties and Applications ; Inorganic Chemistry and Materials
Authors: Ebtsam K. Alenezy | Sahar A. El-Molla | Karam S. El-Nasser | Ylias M. Sabri | I. Othman
Source: Catalysts (article, 2026-01-22)
Field: Chemistry — Inorganic Chemistry

ZSM-5 Nanocatalyst from Rice Husk: Synthesis, DFT Analysis, and Au/Pt Modification for Isopropanol Conversion Silica extracted from rice straw was utilized to synthesize nanoscale ZSM-5 zeolite, which was further modified with platinum (Pt) or gold (Au). The structural properties of the materials were examined using XRD, SEM, and BET analysis, while acidity distribution was determined by in situ FT-IR through pyridine adsorption. The zeolitic samples were evaluated as catalysts for isopropanol conversion in the temperature range of 150–275 °C. Modification of HZSM-5 with Au and Pt introduced additional active metal sites and enhanced the acidity of the catalyst, thereby lowering the activation energy for dehydration reactions and improving catalytic performance. Both acetone and propene were produced from isopropanol conversion across all catalysts, with oligomerization occurring at temperatures above 200 °C. Among the catalysts, HZSM-5 modified with 4% Pt or 4% Au exhibited superior conversion rates and selectivity to propene, achieving 92% selectivity at 200 °C. The enhanced propylene selectivity and stability of Au/HZSM-5 are associated with preserved medium-strength acid sites, as evidenced by in situ FT-IR pyridine adsorption, particularly the band at 1457 cm−1. Theoretical studies indicated that incorporating noble metals such as Au and Pt enhances the stability of the zeolite structure, which is consistent with the experimental results, suggesting new potential for advanced catalysis and material science applications. Catalysis ; Selectivity ; Pyridine ; Propene ; Acetone ; Platinum ; Methanol Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis for Biomass Conversion