jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Meng Jiang | Qinghua Zhang | Siyuan Zhang | Ming Liu | Yuntian Fu | Zhiyuan Zhang | Xin Ai | Bohayra Mortazavi | Lianjun Wang | Qihao Zhang | Denys Makarov | Wan Jiang
Source: Nature Communications (article, 2025-08-15)
Field: Materials Science — Materials Chemistry

Microstructural transformation for robust and high-efficiency Zintl thermoelectrics Thermoelectric materials offer an exceptional opportunity to convert waste heat into electricity directly, yet their widespread application remains hindered by intrinsic brittleness and poor processability. Here, we introduce a graded ball milling strategy that fundamentally enhances the mechanical robustness and processability of YbZn<sub>2</sub>Sb<sub>2</sub>-based thermoelectrics. By refining grain microstructure, increasing dislocation density, and promoting intermediate-angle grain boundaries, this approach enables the fabrication of crack-free, large-size, disc-shaped, and microscale dices while maintaining excellent thermoelectric performance. Extending this strategy to a broader class of brittle Zintl compounds, including AZn<sub>2</sub>Sb<sub>2</sub>, AMg<sub>2</sub>Sb<sub>2</sub>, and ACd<sub>2</sub>Sb<sub>2</sub> (A = Yb, Mg, Ca, Sr, Ba), we achieve a pre-formation cohesive energy of 9.1 eV atom<sup>-</sup><sup>1</sup> and relatively low lattice thermal conductivity of 0.5 W m<sup>-1</sup> K<sup>-1</sup> in Yb<sub>0.5</sub>Mg<sub>1.3</sub>Zn<sub>1.2</sub>Sb<sub>2</sub>. Integrated with n-type Mg<sub>3.1</sub>Nb<sub>0.1</sub>Sb<sub>1.5</sub>Bi<sub>0.49</sub>Te<sub>0.01</sub>, the thermoelectric module achieves a conversion efficiency exceeding 10% under a 458 K temperature gradient, operating for more than 40 hours steadily. This work establishes a scalable and versatile strategy for reconciling mechanical durability with high thermoelectric performance, paving the way for next-generation thermoelectric devices with enhanced reliability and industrial viability. Thermoelectric materials ; Transformation (genetics) ; Materials science ; Nanotechnology ; Engineering physics ; Chemistry ; Physics ; Composite material ; Thermal conductivity Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Gas Sensing Nanomaterials and Sensors
Authors: William Vera | Rebeca Salvador‐Reyes | Grimaldo Quispe | Guillermo Kemper
Source: Foods (review, 2025-09-13)
Field: Chemistry — Analytical Chemistry

Detection of Adulterants in Powdered Foods Using Near-Infrared Spectroscopy and Chemometrics: Recent Advances, Challenges, and Future Perspectives Powdered foods are matrices transformed into fine, loose solid particles through dehydration and/or milling, which enhances stability, storage, and transport. Due to their high commercial value and susceptibility to fraudulent practices, detecting adulterants in powdered foods is essential for ensuring food safety and protecting consumer health and the economy. Food fraud in powdered products, such as spices, cereals, dairy-based powders, and dietary supplements, poses an increasing risk to public health and consumer trust. These products were selected as representative matrices due to their high nutritional and economic relevance, which also makes them more susceptible to adulteration and hidden potential health risks from hidden contaminants. Recent studies highlight the potential of spectroscopic techniques combined with chemometrics as rapid, non-destructive, and cost-effective tools for authentication. This narrative review synthesizes recent literature (2020-2025) on the application of near-infrared (NIR) spectroscopy combined with chemometric techniques for adulterant detection in powdered foods. Advances in spectral preprocessing, variable selection, classification, and regression models are discussed alongside the most common adulterants and their nutritional and toxicological implications. Furthermore, the applicability of portable versus benchtop NIR devices is compared. The main contribution of this review lies in critically analyzing methodological frameworks, mapping current gaps, and identifying emerging trends, such as digital integration, self-adaptive chemometric models, and real-time on-site authentication, positioning NIR spectroscopy as a promising tool for food authentication and quality control. Adulterant ; Chemometrics ; Food products ; Health food ; Narrative review ; Human health ; Health benefits ; Food quality Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Karolina Zawadzińska-Wrochniak | Karolina Kula | Mar Ríos‐Gutiérrez | Bartłomiej Gostyński | Tomasz Krawczyk | Radomir Jasiński
Source: Molecules (article, 2025-05-13)
Field: Chemistry — Organic Chemistry

A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum–Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBr3-Functionalyzed Nitro-2-Isoxazolines Obtained via (3 + 2) Cycloaddition of (E)-3,3,3-Tribromo-1-Nitroprop-1-ene The search for new heterocyclic compounds with biological potential is one of the current challenges in modern chemistry. Therefore, the comprehensive study of (3 + 2) cycloaddition (32CA) reactions between a series of aryl-substituted nitrile N-oxides (NOs) and (<i>E</i>)-3,3,3-tribromo-1-nitroprop-1-ene (TBNP) is carried out. According to the experimental research, in all tested 32CAs, the proper (4<i>RS</i>,5<i>RS</i>)-3-aryl-4-nitro-5-tribromomethyl-2-isoxazolines are obtained as only one reaction product. In turn, the quantum-chemical MEDT study shows that the creation of heterocycles occur via the polar attack of zwitterionic moderate-nucleophilic NOs to strong electrophilic TBNP. The reactions are realized according to a two-stage, one-step asynchronous mechanism, in which the formation of the O-C(CBr<sub>3</sub>) bond takes place once the C-C(NO<sub>2</sub>) bond is already formed. What is more, the computational analysis confirmed the experimental results. At the end, the obtained 2-isoxazolines were docked to three proteins: gelatinase B, cyclooxygenase COX-1, and Caspase-7. We hope that the presented study will be helpful for searching for the future direction of application for this class of organic compounds. In silico ; Nitro ; Cycloaddition ; Perspective (graphical) ; Quantum chemical ; Density functional theory ; Computational chemistry ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Molecule ; Computer science ; Biochemistry ; Catalysis ; Artificial intelligence Organic Chemistry Cycloaddition Reactions ; Synthesis and Biological Evaluation ; Chemical Reaction Mechanisms
Authors: Jiawei Cui | Lu Zhang | Junyi Li | Yue Chen | Sheng Dai | Manfred F. Maitz | Ansha Zhao | Ping Yang
Source: BMEMat (review, 2025-06-21)
Field: Materials Science — Materials Chemistry

Layered double hydroxides‐based nanozymes for effective biomedical applications: A review and future perspectives Abstract Nanozymes including noble metals, metal oxides, metal‐organic frameworks, carbon‐based nanomaterials, and layered double hydroxides (LDHs) have undergone rapid development in recent years. In addition to the cost‐effectiveness, high stability, and superior catalytic capabilities of common nanozymes, LDHs have unique characteristics such as extensive surface area, anion exchange capacity, adjustable composition/structure, and low toxicity. Leveraging these properties, LDH‐based nanozymes (LDHzymes) with enzyme‐like activity demonstrate significant potential for applications, particularly in biomedicine. This review summarizes the preparation methods for LDHzymes with different morphology and elucidates their catalytic activities (including peroxidase‐, oxidase‐, superoxide dismutase‐, and catalase‐like activity) and mechanisms. Subsequently, the applications of LDHzymes across biomedical fields are examined, including biosensing and detection, antimicrobial properties, treatment of tumors, and reactive oxygen species‐related diseases. Finally, future research directions for LDHzymes are proposed, including the design of high‐performance LDHzymes, intelligent therapeutic applications, and the expansion of application fields, which provide a framework for the development of novel LDHzymes for biomedical applications. Layered double hydroxides ; Nanomaterials ; Nanotechnology ; Biosensor ; Materials science ; Catalysis ; Chemistry ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Electrochemical sensors and biosensors
Authors: Shamik Chanda | Subhasish Saha | Sangita Sen
Source: The Journal of Chemical Physics (article, 2025-01-08)
Field: Chemistry — Physical and Theoretical Chemistry

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly known as INVEST molecules) with an eye to identify a well performing but cost-effective preliminary screening method. Both conventional linear-response time-dependent density functional theory (LR-TDDFT) and ΔSCF methods (namely maximum overlap method, square-gradient minimization method, and restricted open-shell Kohn-Sham) are considered for excited state computations using exchange-correlation (XC) functionals from different rungs of Jacob's ladder. A well-justified systematism is observed in the performance of the functionals when compared against fully internally contracted multireference configuration interaction singles and doubles and/or equation of motion coupled-cluster singles and doubles (EOM-CCSD), with the most important feature being the capture of spin-polarization in the presence of correlation. A set of functionals with the least mean absolute error is proposed for both the approaches, LR-TDDFT and ΔSCF, which can be more cost-effective alternatives for computations on synthesizable larger derivatives of the templates studied here. We have based our findings on extensive studies of three cyclazine-based molecular templates, with additional studies on a set of six related templates. Previous benchmark studies for subsets of the functionals were conducted against the domain-based local pair natural orbital-similarity transformed EOM-CCSD (STEOM-CCSD), which resulted in an inadequate evaluation due to deficiencies in the benchmark theory. The role of exact-exchange, spin-contamination, and spin-polarization in the context of DFT comes to the forefront in our studies and supports the numerical evaluation of XC functionals for these applications. Suitable connections are drawn to two and three state exciton models, which identify the minimal physics governing the interactions in these molecules. Coupled cluster ; Time-dependent density functional theory ; Density functional theory ; Singlet state ; Degenerate energy levels ; Computational chemistry ; Excited state ; Perturbation theory (quantum mechanics) ; Computation ; Chromophore ; Chemistry ; Molecular physics ; Physics ; Molecule ; Atomic physics ; Quantum mechanics ; Mathematics ; Algorithm Photochemistry and Electron Transfer Studies ; Spectroscopy and Quantum Chemical Studies ; Molecular Junctions and Nanostructures
Authors: Qilu Wu | Yuxiao Feng | Mathilde Lepoitevin | Meng Yu | Christian Serre | Jun Ge | Yuan Huang
Source: Advanced Science (review, 2025-04-24)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks: Unlocking New Frontiers in Cardiovascular Diagnosis and Therapy Cardiovascular disease (CVD) is one of the most critical diseases which is the predominant cause of death in the world. Early screening and diagnosis of the disease and effective treatment after diagnosis play an important role in the patient's recovery. Metal-organic frameworks (MOFs), a kind of hybrid ordered micro or meso-porous materials, constructed by metal nodes or clusters with organic ligands, due to their special features like high porosity and specific surface area, open metal sites, or ligand tunability, are widely used in various areas including gas storage, catalysis, sensors, biomedicine. Recently, advances in MOFs are bringing new developments and opportunities for the healthcare industry including the theranostic of CVD. In this review, the applications of MOFs are illustrated in the diagnosis and therapy of CVD, including biomarker detection, imaging, drug delivery systems, therapeutic gas delivery platforms, and nanomedicine. Also, the toxicity and biocompatibility of MOFs are discussed. By providing a comprehensive summary of the role played by MOFs in the diagnosis and treatment of CVDs, it is hoped to promote the future applications of MOFs in disease theranostics, especially in CVDs. Metal-organic framework ; Biomedicine ; Nanotechnology ; Nanomedicine ; Drug delivery ; Medicine ; Intensive care medicine ; Materials science ; Bioinformatics ; Chemistry ; Nanoparticle Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Nanoparticle-Based Drug Delivery
Authors: Md. Robiul Islam | Rong Yin | Andre West
Source: Textiles (article, 2025-09-27)
Field: Materials Science — Polymers and Plastics

A Brief Review of Mechanical Recycling of Textile Waste The fast fashion industry has significantly increased global textile demand, driving a surge in fiber production. However, only a minimal portion of this fiber comes from recycled sources. In the United States alone, a vast amount of textile waste is generated annually, with over half ending up in landfills, contributing to environmental degradation and global warming. These developments underscore the urgent need for scalable and efficient textile recycling solutions to address both economic and ecological challenges in the fashion industry. Among recycling methods, mechanical recycling stands out for its low cost and simplicity, making it suitable for processing various types of textile waste. This article reviews current knowledge, identifies key research gaps, and provides direction for future studies in mechanical textile recycling. Despite progress, significant challenges remain in improving the quality and efficiency of recycled fiber. This study shows the importance of advancing pretreatment methods and sorting technologies, and highlights understanding regarding shredding, opening processes, and fabric structural properties. Textile ; Textile industry ; Sorting ; Quality (philosophy) ; Key (lock) Textile materials and evaluations ; Additive Manufacturing and 3D Printing Technologies ; Dyeing and Modifying Textile Fibers
Authors: Gustavo A. Niño‐Vega | Jorge A. Ortiz-Ramírez | Everardo López-Romero
Source: Preprints.org (preprint, 2025-03-04)
Field: Chemistry — Organic Chemistry

Novel Antibacterial Approaches and Therapeutic Strategies The increase of multi-drug resistant organisms worldwide is a major public health threat driven by antibiotic overuse, horizontal gene transfer (HGT), environmental drivers, and deficient infection control in hospitals. In this article, we discuss these factors and summarize the new drugs and treatment strategies suggested to combat the increasing challenges of multidrug-resistant (MDR) bacteria. New treatments recently developed involve targeting key processes involved in bacterial growth, such as riboswitches and proteolysis, and combination therapies to improve efficacy and minimize adverse effects. It also tackles the challenges of the Gram-negative bacterial outer membrane, stressing that novel strategies are needed to evade permeability barriers, efflux pumps, and resistance mechanisms. Other approaches, including phage therapy, AMPs, and AI in drug discovery, are also discussed as potential alternatives. Finally, this review points out the urgency for continued research and development (R&amp;amp;amp;D), industry‐academic partnerships, and financial engines to ensure that MDR microbes do not exceed the value of antibacterial therapies. Computational biology ; Biology Synthesis and biological activity ; Phenothiazines and Benzothiazines Synthesis and Activities ; Pharmacological Effects of Natural Compounds
Authors: Arturo A. Keller | Vera I. Slaveykova
Source: The Science of The Total Environment (review, 2025-10-21)
Field: Materials Science — Materials Chemistry

Advances and challenges in the ecological risk assessment of engineered nanomaterials in aquatic ecosystems: A review Generating appropriate ecological risk assessments to support the rapid growth of nanotechnology requires a comprehensive understanding of the potential effects of engineered nanomaterials (ENMs), both toxic and beneficial, and accurate predictions of their environmental concentrations. While significant data exists for widely used nanomaterials, there remains a critical knowledge gap regarding the environmental and biological impacts of emerging ENMs, including graphene oxide, nanodiamonds, carbon nanotubes, and less common metal and metal oxides. This review aims to synthesize current knowledge on the ecological risks of emerging ENMs in aquatic environments. The concentrations are likely to be below common toxicological endpoints. In addition, for some of them there is the potential for hormesis: a beneficial dose that promotes growth of the organisms. Novel approaches, such as the "omics," can elucidate these effects. The review identifies key knowledge gaps, such as the necessity for better information on the effects of nanomaterial mixtures and the potential effects of organisms on the fate of ENMs, as well as for better models for estimating biomagnification. While the integration of artificial intelligence will serve to close these knowledge gaps, more standardized toxicity testing protocols are required to expand the number of studies that can be used to train machine learning models. Risk assessment ; Environmental risk assessment ; Aquatic toxicology ; Environmental impact assessment ; Human health ; Emerging technologies Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Jan Berger | Stephanie Terruzzi | Hana Bunzen | Filippo Ballerini | Marco Vandone | Marcello Marelli | Luca Braglia | Roland A. Fischer | Valentina Colombo | Gregor Kieslich
Source: Small (article, 2025-01-07)
Field: Chemistry — Inorganic Chemistry

CO <sub>2</sub> and Temperature Induced Switching of a Flexible Metal–Organic Framework with Surface‐Mounted Nanoparticles Within the material family of metal-organic frameworks (MOFs) the subclass of flexible MOFs (flexMOFs) has attracted great attention, showing structural flexibility as a response to external stimuli such as guest adsorption, temperature, and pressure. Hybrid composites like nanoparticle (NP) loaded flexible MOFs, which stand to potentially combine advantageous properties of both are yet largely unexplored. Here the synthesis of flexMOFs with surface mounted nanoparticles, e. g. NP@Zn<sub>2</sub>(BME-bdc)<sub>2</sub>dabco composites (NP = Pt and SiO<sub>2</sub> nanoparticles, BME-bdc<sup>2-</sup> = 2,5-bismethoxyethoxy-1,4-benzenedicarboxylate, dabco = 1,4-diazabicyclo[2.2.2]octane) is reported, studying the impact of nanoparticles on the stimulus-responsiveness of a flexMOF. It is shown that CO<sub>2</sub> physisorption triggered flexibility of the MOF is retained and reversible for all NP@flexMOF composites. Additionally, it is observed that NPs stabilize the large pore state of the MOF, slightly increasing and shifting the switching pressure window. This effect is also observed during temperature-induced switching but Pt@flexMOF composites partially lose long-range order during the reversion to their narrow pore state, while attached SiO<sub>2</sub> NPs allow for a fully reversible transition. These findings suggest that the total exerted material strain triggering the switching is heavily dependent on NP size and the applied stimulus and that guest-induced switchability can be fully realized in NP@flexMOF hybrid materials. Materials science ; Nanoparticle ; DABCO ; Physisorption ; Metal-organic framework ; Octane ; Adsorption ; Nanotechnology ; Chemical engineering ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; Supramolecular Self-Assembly in Materials
Authors: Yeonjoo Lee | Soo Ho Choi | Hyunseok Kim | Jinkyoung Yoo
Source: Small Methods (article, 2025-01-07)
Field: Materials Science — Materials Chemistry

Epitaxy of Emerging Materials and Advanced Heterostructures for Microelectronics and Quantum Sciences Epitaxy, a process to prepare crystalline materials in nanostructures and thin films, is the core technology for preparing high-quality materials as a key enabler of next-generation microelectronics and quantum information system. Progress in epitaxy has been expanding the choice of materials and their heterostructures beyond the combinations limited by materials compatibility. However, the improvement of material quality, physical implementation of materials with unique properties, and integration of incommensurate materials in an architecture have been the challenging issues. Emerging materials, including 2D materials and quantum materials, have opened opportunities to study epitaxy mechanisms and realize various functional devices. Acceleration of discovery and progress in epitaxy research should be accomplished by "understanding of epitaxy under various circumstances at multiple length scales" and "integration of experiments and models." In the perspective, a basic summary of the status of epitaxially grown materials, the challenges in epitaxy research, and integration of modeling epitaxy and ultimate control of the epitaxy process with advanced characterization techniques are discussed. Microelectronics ; Heterojunction ; Epitaxy ; Materials science ; Optoelectronics ; Engineering physics ; Nanotechnology ; Molecular beam epitaxy ; Engineering 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; MXene and MAX Phase Materials
Authors: Xiaorui Dong | Yunlei Zhang | Shouyan Shao | Hao Li | Xingchen Yan
Source: Separations (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Application of Lignin-Derived Carbon Materials in Adsorption and Separation In the context of sustainable human development and the depletion of petroleum resources, lignin has received widespread attention as a carbon-rich, low-cost, and renewable resource. Owing to their distinctive physical and chemical properties, carbon materials are extensively applied in the fields of adsorption and separation. The conversion of lignin into diverse multifunctional carbon materials, such as porous carbon, activated carbon, carbon fibers, carbon foams, and carbon aerogels, has emerged as a pivotal strategy for the high-value utilization of lignin. In this paper, representative examples of various lignin-based carbon materials utilized in the field of adsorption and separation over the past decade are reviewed and categorized according to the type of carbon materials, and their preparation methods and adsorption effects are described. Lignin ; Adsorption ; Carbon fibers ; Separation (statistics) ; Chemistry ; Chemical engineering ; Organic chemistry ; Materials science ; Composite material ; Mathematics ; Engineering ; Composite number Mesoporous Materials and Catalysis ; Lignin and Wood Chemistry ; Adsorption and biosorption for pollutant removal