jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Steven R. Schofield | A. J. Fisher | Eran Ginossar | Joseph W. Lyding | Richard M. Silver | Fan Fei | Pradeep Namboodiri | Jonathan Wyrick | Mateus G. Masteghin | David Cox | B. N. Murdin | S. K. Clowes | J. G. Keizer | M. Y. Simmons | Holly G. Stemp | Andrea Morello | B. Voisin | Sven M. J. Rogge | Robert A. Wolkow | Lucian Livadaru | Jason Pitters | Taylor J. Z. Stock | Neil J. Curson | Robert Butera | Т. В. Павлова | Alexander Jakob | D. Spemann | Paul Räcke | F. Schmidt‐Kaler | David N. Jamieson | Utkarsh Pratiush | Gerd Duscher | Sergei V. Kalinin | Dimitrios Kazazis | Procopios Constantinou | G. Aeppli | Yasin Ekinci | James H. G. Owen | Emma Fowler | S. O. Reza Moheimani | John J. Randall | Shashank Misra | Jeffrey Ivie | Christopher Allemang | Evan M. Anderson | Ezra Bussmann | Quinn Campbell | Xujiao Gao | Tzu-Ming Lu | Scott Schmucker
Source: Nano Futures (article, 2025-01-10)
Field: Materials Science — Materials Chemistry

Roadmap on atomic-scale semiconductor devices Abstract Spin states in semiconductors provide exceptionally stable and noise-resistant environments for qubits, positioning them as optimal candidates for reliable quantum computing technologies. The proposal to use nuclear and electronic spins of donor atoms in silicon, introduced by Kane in 1998, sparked a new research field focused on the precise positioning of individual impurity atoms for quantum devices, utilising scanning tunnelling microscopy and ion implantation. This roadmap article reviews the advancements in the 25 years since Kane’s proposal, the current challenges, and the future directions in atomic-scale semiconductor device fabrication and measurement. It covers the quest to create a silicon-based quantum computer and expands to include diverse material systems and fabrication techniques, highlighting the potential for a broad range of semiconductor quantum technological applications. Key developments include phosphorus in silicon devices such as single-atom transistors, arrayed few-donor devices, one- and two-qubit gates, three-dimensional architectures, and the development of a toolbox for future quantum integrated circuits. The roadmap also explores new impurity species like arsenic and antimony for enhanced scalability and higher-dimensional spin systems, new chemistry for dopant precursors and lithographic resists, and the potential for germanium-based devices. Emerging methods, such as photon-based lithography and electron beam manipulation, are discussed for their disruptive potential. This roadmap charts the path toward scalable quantum computing and advanced semiconductor quantum technologies, emphasising the critical intersections of experiment, technological development, and theory. Atomic units ; Semiconductor ; Scale (ratio) ; Materials science ; Engineering physics ; Optoelectronics ; Nanotechnology ; Environmental science ; Physics ; Quantum mechanics Electronic and Structural Properties of Oxides ; Semiconductor materials and devices ; Semiconductor Quantum Structures and Devices
Authors: Yixuan Che | Yilin Chen | Xin Liu | Haifeng Lv | Xiaojun Wu | Jinlong Yang
Source: JACS Au (article, 2025-01-15)
Field: Chemistry — Inorganic Chemistry

Inverse Design of 2D Altermagnetic Metal–Organic Framework Monolayers from Hückel Theory of Nonbonding Molecular Orbitals Altermagnets, characterized by spontaneous spin-splitting without net magnetization, are challenging to realize due to their unique spin group symmetries. Two-dimensional (2D) magnetic metal-organic frameworks (MOFs), with tunable topologies and spins, offer promising platforms for achieving altermagnetism. In this study, we propose a general strategy to create 2D altermagnetic monolayers by bridging Cr with organic ligands exhibiting nonbonding molecular orbitals (NBMOs) based on the Hückel molecular orbital theory and first-principles calculations. Three 2D MOFs, namely, Cr(diz)<sub>2</sub>, Cr(<i>c</i>-pyr)<sub>2</sub>, and Cr(<i>f</i>-pid)<sub>2</sub> (diz = 1,3-diazete, <i>c</i>-pyr = pyrrolo[3,4-<i>c</i>]pyrrole, <i>f</i>-pid = pyrrolo[3,4-<i>f</i>]isoindole), are constructed using this strategy and exhibit the altermagntic ground state. These MOFs possess the spin point group <sup>2</sup>4̅<sup>1</sup> <i>m</i> <sup>2</sup>2 and exhibit critical temperatures reaching up to 183 K. Analyses of orbital symmetry and energy levels rationalize the presence of altermagnetism. Our findings highlight the critical role of NBMOs in realizing 2D-MOF-based altermagnets with enhanced critical temperatures. Molecular orbital ; Inverse ; Atomic orbital ; Monolayer ; Molecular orbital theory ; Hückel method ; Chemistry ; Computational chemistry ; Chemical physics ; Physics ; Materials science ; Quantum mechanics ; Mathematics ; Nanotechnology ; Molecule ; Geometry Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Graphene research and applications
Authors: Qingqing Rao | Yunlong Zhang | Ruru Wang | Rui Zhu | Ahmed M. Fallatah | Gaber A. M. Mersal | Yuanlian Li | Fei Tong | Mohamed M. Ibrahim | Yi Kuang | Bingnan Yuan | Shengxiang Yang
Source: Advanced Composites and Hybrid Materials (article, 2025-02-01)
Field: Chemistry — Analytical Chemistry

Advanced selective adsorption of alizarin dye from wastewater using novel nanomagnetic molecularly imprinted polymers Dye wastewater exhibits a pronounced negative effect on the aquatic environment. However, the selective and efficient adsorption of dye from wastewater presents substantial challenges. Here, a novel surface molecularly imprinted polymer (Alizarin/SMIPs) was developed via an etched nanomagnetic carrier and computer-aided material design. The findings demonstrate that Alizarin/SMIPs exhibit high adsorption efficiency (60.94 mg·g−1), excellent regeneration (≥ 11 cycles), and excellent magnetic responsive collection (6 s). In addition, the adsorption efficiencies of Alizarin/SMIPs for analogues were significantly lower at 20.26%. Inversely, the recovery rate of Alizarin/SMIPs for Alizarin in wastewater samples can reach 100%. Compared to previous studies, Alizarin/SMIPs demonstrate a high adsorption capacity, selectivity, recovery, and renewability for dye molecules. Besides, the results of the density functional theory (DFT) elucidated the potential interaction forces and binding sites between dye molecules and adsorbents, offering a promising adsorbent for efficient and targeted removal of dye molecules from dyestuff wastewater. Molecularly imprinted polymer ; Adsorption ; Wastewater ; Alizarin ; Selective adsorption ; Polymer ; Molecular imprinting ; Chemical engineering ; Chemistry ; Nuclear chemistry ; Materials science ; Organic chemistry ; Selectivity ; Environmental science ; Environmental engineering ; Catalysis ; Engineering Analytical chemistry methods development ; Adsorption and biosorption for pollutant removal ; Electrochemical Analysis and Applications
Authors: Yu Wu | Li J | Wenxuan Jiang | Weiqing Xu | Lirong Zheng | Canglong Wang | Wenling Gu | Chengzhou Zhu
Source: Nature Communications (article, 2025-04-01)
Field: Materials Science — Materials Chemistry

Second coordination sphere regulates nanozyme inhibition to assist early drug discovery Early drug discovery is a time- and cost-consuming task requiring enzymes. Although nanozymes with metal sites akin to metallocofactors display similar activities, the lack of proximal amino acids hinders them from more adequately mimicking enzymes for drug discovery purposes. Hence, the rational design of the nanozyme second coordination sphere is desirable yet remains challenging. Herein, we report a nanozyme featuring atomically dispersed Cu-N<sub>4</sub> sites with proximal hydroxyl groups (CuNC-OH). Experimental and theoretical results reveal that Cu-N<sub>4</sub> site and hydroxyl respectively behave as cofactor and amino acid of the enzymatic pocket to interact with adsorbates, regulating nanozyme activity and inhibition. This mechanism involving dual sites is similar to that of thyroid peroxidases, which enables specific inhibition of CuNC-OH by antithyroid drugs. Based on these findings, a nanozyme-assisted drug discovery kit is established to analyze inhibition features of thyroid peroxidase inhibitors and screen out promising antithyroid drugs with a significant cost reduction compared with traditional enzyme kits. Drug discovery ; Drug ; Computational biology ; Computer science ; Chemistry ; Biology ; Bioinformatics ; Pharmacology Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Hardeep Kaur | Monika Bhattu | Subhendu Chakroborty | Manpreet Kaur Aulakh | Vishal Mutreja | Meenakshi Verma | Karunesh Tiwari | Chanchal Chakraborty | Ibrahim A. Darwısh
Source: ACS Omega (article, 2025-01-08)
Field: Materials Science — Materials Chemistry

Highly Green Fluorescent Carbon Dots from Gallic Acid: A Turn-On Sensor toward Pb<sup>2+</sup> Ions Carbon dots (CDs) are emerging novel fluorescent sensing nanomaterials owing to their tunable optical properties, biocompatibility, and eco-friendliness. Herein, we report a facile one-pot hydrothermal route for the synthesis of highly green fluorescent CDs using gallic acid (GA) as a single carbon source in <i>N</i>,<i>N</i>-dimethylformamide (DMF) solvent, which serves as a nitrogen source and reaction medium. The optical properties of the synthesized GA-DMF CDs were systematically characterized by using UV-vis and photoluminescence spectroscopy, revealing strong green fluorescence. Further, to gain insights into their size and structural, elemental, and chemical composition, Fourier transform infrared, dynamic light scattering, high-resolution transmission electron microscopy (HR-TEM), X-ray diffraction, and X-ray photoelectron spectroscopy characterization techniques were performed. HR-TEM analysis confirmed the formation of uniformly spherical GA-DMF CDs with an average particle size of 16 ± 6.1 nm. Notably, the GA-DMF CDs exhibited a highly selective and turn-on fluorescent response to Pb<sup>2+</sup> ions in aqueous solutions, which was attributed to a chelation-enhanced fluorescence mechanism. The detection limit for Pb<sup>2+</sup> ions was determined to be as low as 7.15 × 10<sup>-7</sup> M, with a broad linear detection range of 30-130 μM, underscoring their sensitivity and practical application in water quality monitoring. This study introduces a novel, sustainable approach for synthesizing nitrogen-doped CDs with outstanding optical properties and highlights their unprecedented selectivity toward Pb<sup>2+</sup> ions, advancing the development of efficient and eco-friendly sensing platforms for heavy metal detection. Fluorescence ; Gallic acid ; Carbon fibers ; Ion ; Chemistry ; Turn (biochemistry) ; Nanotechnology ; Materials science ; Organic chemistry ; Physics ; Biochemistry ; Optics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Mercury impact and mitigation studies
Authors: Ziyi Chang | Qiang Fu | Mengke Wang | Demin Duan
Source: Biosensors (review, 2025-06-10)
Field: Materials Science — Materials Chemistry

Advances of Nanozyme-Driven Multimodal Sensing Strategies in Point-of-Care Testing Point-of-care testing (POCT) has garnered widespread attention due to its rapid, convenient, and efficient detection capabilities, particularly playing an increasingly pivotal role in medical diagnostics and significantly improving the efficiency and quality of healthcare services. Nanozymes, as novel enzyme-mimicking materials, have emerged as a research hotspot owing to their superior catalytic performance, low cost, and robust stability. This review provides a systematic overview of the fundamental characteristics and classifications of nanozymes, along with various sensing strategies employed in POCT applications, colorimetric, electrochemical, fluorescent, chemiluminescent, and surface-enhanced Raman scattering (SERS)-based approaches. Furthermore, this review highlights innovative designs that enhance the sensitivity and accuracy of POCT across multiple domains, such as biomarker detection, environmental monitoring, and food safety analysis, thereby offering novel perspectives for the practical implementation of nanozymes in point-of-care diagnostics. Finally, this review analyzes current challenges in nanozyme-based POCT systems, including limitations in optimizing catalytic activity, ensuring nanozyme homogeneity, and achieving large-scale production, while proposing future development trajectories. Point-of-care testing ; Computer science ; Nanotechnology ; Risk analysis (engineering) ; Biochemical engineering ; Systems engineering ; Materials science ; Engineering ; Medicine ; Pathology Advanced Nanomaterials in Catalysis ; Biosensors and Analytical Detection ; Advanced biosensing and bioanalysis techniques
Authors: Nicole Najjoum | Nabil Grimi | Mohammed Bénali | Morad Chadni | Patrice Castignolles
Source: International Journal of Biological Macromolecules (review, 2025-04-30)
Field: Materials Science — Biomaterials

Extraction and chemical features of wood hemicelluloses: A review Extraction (chemistry) ; Hemicellulose ; Pulp and paper industry ; Chemistry ; Polymer science ; Cellulose ; Organic chemistry ; Engineering Advanced Cellulose Research Studies ; Lignin and Wood Chemistry ; Biofuel production and bioconversion
Authors: Omkulthom Al kamaly | Lateefa A. Al‐Khateeb | Michael K. Halim | Noha S. Katamesh | Galal Magdy | Ahmed Emad F. Abbas
Source: BMC Chemistry (article, 2025-07-04)
Field: Chemistry — Analytical Chemistry

D-optimal candexch algorithm-enhanced machine learning UV-spectrophotometry for five-analyte determination in novel anti-glaucoma formulations and ocular fluids: four-color sustainability framework with NQS assessment and UN-SDG integration The novel anti-glaucoma ophthalmic preparation containing latanoprost, netarsudil, and benzalkonium chloride has posed a significant challenge due to its complexity and the lack of environmentally sustainable quantification methods, with only a single published method available for its quantification that lacks environmental consideration. This study aims to address this crucial gap by presenting a novel and sustainable approach using machine learning-enhanced UV-spectrophotometric chemometric models for the concurrent quantification of latanoprost, netarsudil, benzalkonium chloride, and two related compounds in ophthalmic preparations and aqueous humour. A strategic multi-level, multi-factor experimental design creates a 25-mixture calibration set for four models (PLS, GA-PLS, PCR, and MCR-ALS). The key novelty was using the D-optimal design generated by MATLAB's candexch algorithm to construct a robust validation set, overcoming random data splitting limitations in machine learning chemometric methods and ensuring unbiased evaluation across concentrations. The optimized MCR-ALS model outperforms in predictive ability, with recovery percentages of 98-102%, low root mean square errors of calibration and prediction, favorable bias-corrected mean square error of prediction, relative root mean square error within acceptable limits, and adequate limits of detection for pharmaceutical analysis. The Greenness Index Spider Charts and the Green Solvents Selection Tool were applied to replace hazardous solvents. A total of seven advanced evaluation tools were employed to assess the method's greenness, blueness, violetness, and whiteness, highlighting its eco-friendly profile, practical relevance, and innovation potential. Additionally, the method's environmental and societal benefits were further validated using the Need, Quality, Sustainability (NQS) index. Overall, this machine learning-based framework contributes meaningfully to ten United Nations Sustainable Development Goals (UN-SDGs), underscoring its value for future-oriented pharmaceutical research. Analyte ; Glaucoma ; Spectrophotometry ; Computer science ; Ophthalmology ; Algorithm ; Chemistry ; Biomedical engineering ; Mathematics ; Chromatography ; Medicine Analytical Methods in Pharmaceuticals ; Spectroscopy and Chemometric Analyses ; Analytical Chemistry and Sensors
Authors: C. Braxton Owens | Nithin Mathew | Tyce W. Olaveson | Jacob P. Tavenner | Edward M. Kober | Garritt J. Tucker | Gus L. W. Hart | Eric R. Homer
Source: npj Computational Materials (article, 2025-01-26)
Field: Materials Science — Materials Chemistry

Feature engineering descriptors, transforms, and machine learning for grain boundaries and variable-sized atom clusters Abstract Obtaining microscopic structure-property relationships for grain boundaries is challenging due to their complex atomic structures. Recent efforts use machine learning to derive these relationships, but the way the atomic grain boundary structure is represented can have a significant impact on the predictions. Key steps for property prediction common to grain boundaries and other variable-sized atom clustered structures include: (1) describing the atomic structure as a feature matrix, (2) transforming the variable-sized feature matrix to a fixed length common to all structures, and (3) applying a machine learning algorithm to predict properties from the transformed matrices. We examine how these steps and different combinations of engineered features impact the accuracy of grain boundary energy predictions using a database of over 7000 grain boundaries. Additionally, we assess how different engineered features support interpretability, offering insights into the physics of the structure-property relationships. Interpretability ; Grain boundary ; Feature (linguistics) ; Property (philosophy) ; Variable (mathematics) ; Artificial intelligence ; Boundary (topology) ; Atom (system on chip) ; Matrix (chemical analysis) ; Computer science ; Machine learning ; Algorithm ; Materials science ; Mathematics ; Mathematical analysis Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Siyuan Tang | Zhan-Jie Wang | Jianyong Wu | Zhi-Xi Xing | Ze-Yi Du | Huan‐Ming Huang
Source: Chemical Science (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Photocatalytic synthesis of 2-oxabicyclo[2.1.1]hexanes: cobalt-enhanced efficiency Development of new synthetic strategies to prepare C(sp<sup>3</sup>)-rich arene bioisosteres, especially their heteroatom incorporating analogs, is less explored, but highly in demand. Here we report a photocatalytic [2π + 2σ] cycloaddition reaction between bicyclo[1.1.0]butanes and aldehydes enabled by cobalt under visible light irradiation. The key step is that bicyclo[1.1.0]butanes could be oxidized to generate radical cation intermediates which could be promoted by cobalt, facilitating a nucleophilic addition to the aldehydes. This unprecedented strategy exhibits broad functional group tolerance and efficiently constructs complex molecular architectures and derivatives of natural products with good to excellent yields. Detailed mechanistic studies and product manipulation have demonstrated the viability of this open-shell approach. The desired 2-oxa-BCH motif demonstrated excellent acidity tolerance and significantly enhanced lipophilicity potentially leading to enhanced metabolic properties and <i>in vitro</i> bioactivities compared to its parent phenyl-type bioisostere. Cobalt ; Photocatalysis ; Chemistry ; Organic chemistry ; Catalysis Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Shella Permatasari Santoso | Artik Elisa Angkawijaya | Kuan‐Chen Cheng | Shin‐Ping Lin | Hsien‐Yi Hsu | Chang‐Wei Hsieh | Astrid Rahmawati | Osamu Shimomura | Suryadi Ismadji
Source: Molecules (review, 2025-03-08)
Field: Chemistry — Inorganic Chemistry

Unlocking the Potential of Gallic Acid-Based Metal Phenolic Networks for Innovative Adsorbent Design Metal phenolic networks (MPNs) have attracted significant attention due to their environmentally benign nature, broad compatibility, and universal adhesive properties, making them highly effective for modifying adsorbent surfaces. These supramolecular complexes are formed through the coordination of metal ions with natural phenolic ligands, resulting in stable structures while retaining the active adsorption sites of the ligands, thereby enhancing the adsorption performance of unmodified substrates. Among various MPNs, metal ion gallic acid (GA) networks are particularly well-known for their exceptional stability, biological activity, and superior adsorption ability. This review offers a comprehensive examination of GA-based MPN adsorbents, focusing on their formation chemistry, characterization techniques, and applications. The coordination chemistry underlying the stability of GA-metal complexes is analyzed through equilibrium studies, which are critical for understanding the robustness of MPNs. The main analytical methods for assessing metal ligand interactions are discussed, along with additional characterization techniques for evaluating adsorbent properties. This review also explores various synthesis and performance enhancement strategies for GA-based MPN adsorbents, including stand-alone MPNs, MPN-mediated mesoporous materials, MPN-MOF composites, and MPN-coated substrates. By consolidating current advancements in MPN-based adsorbents and offering fundamental insights into their chemistry and characterization, this review serves as a valuable resource for researchers seeking to develop stable, functional metal-organic materials. It aims to drive innovation in sustainable and efficient adsorbent technologies for diverse environmental and industrial applications. Adsorption ; Mesoporous material ; Metal ions in aqueous solution ; Supramolecular chemistry ; Nanotechnology ; Metal ; Gallic acid ; Materials science ; Ligand (biochemistry) ; Characterization (materials science) ; Metal-organic framework ; Chemistry ; Combinatorial chemistry ; Biochemical engineering ; Organic chemistry ; Molecule ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Vicente Javier Clemente‐Suárez | Álvaro Bustamante-Sánchez | Alejandro Rubio-Zarapuz | Alexandra Martín-Rodríguez | José Francisco Tornero-Aguilera | Ana Isabel Beltrán-Velasco
Source: Biomimetics (review, 2025-07-01)
Field: Materials Science — Materials Chemistry

Biomimetic Strategies for Nutraceutical Delivery: Advances in Bionanomedicine for Enhanced Nutritional Health By bridging scientific, technological, and regulatory domains, this review offers a novel conceptual and translational roadmap to guide the next generation of biomimetic nutraceutical delivery systems. It addresses key bottlenecks and proposes integrative strategies to enhance design precision, safety, and scalability. Nutraceutical ; Health benefits ; Dietary supplement ; Nanotechnology ; Biotechnology ; Chemistry ; Food science ; Biochemical engineering ; Medicine ; Materials science ; Biology ; Traditional medicine ; Engineering Advanced Nanomaterials in Catalysis ; Protein Hydrolysis and Bioactive Peptides ; Graphene and Nanomaterials Applications