jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhuoyuan Li | Tongqi Wen | Yuzhi Zhang | Xinzijian Liu | Chengqian Zhang | Arvind Pattamatta | Xiaoguo Gong | Beilin Ye | Handong Wang | Linfeng Zhang | David J. Srolovitz
Source: npj Computational Materials (article, 2025-04-02)
Field: Materials Science — Materials Chemistry

APEX: an automated cloud-native material property explorer Abstract The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of accurate descriptions of atomic bonding and an efficient means for determining materials properties. We present an efficient, robust platform for calculating materials properties from a wide-range of atomic bonding descriptions, i.e., APEX, the Alloy Property Explorer. APEX enables the rapid evolution of interatomic potential development and optimization, which is of particular importance in fine-tuning new classes of general AI-based foundation models for applications in materials science and engineering. APEX is an open-source, extendable, cloud-native platform for material property calculations using a range of atomistic simulation methodologies that effectively manages diverse computational resources and is built upon user-friendly features including automatic results visualization, a web-based platform and a NoSQL database client. It is designed for expert and non-specialist users, lowering the barrier to entry for interdisciplinary research within an “AI for Materials” framework. We describe the foundation and use of APEX, as well as provide two examples of its application to properties of titanium and 179 metals and alloys for a wide-range of bonding descriptions. Apex (geometry) ; Property (philosophy) ; Cloud computing ; Computer science ; Biology ; Botany ; Philosophy ; Epistemology Machine Learning in Materials Science ; Cloud Data Security Solutions ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Nicholas E. Jackson | Brett M. Savoie
Source: Macromolecules (article, 2025-02-17)
Field: Chemistry — Organic Chemistry

Ten Problems in Polymer Reactivity Prediction The phrase “polymer theory” is typically associated with classical predictions of structural, thermodynamic, or mechanical properties in which chemical structure is treated nonspecifically. This is because historically, modeling chemically specific polymer phenomena or predicting their properties required prohibitively costly computational methods. However, recent methodological developments have made previously inaccessible polymer reactivity predictions now potentially addressable with a combination of data-driven and physics-based computational approaches. This perspective highlights ten such problems, showcases related previous successes, and speculates on what the near future holds as working solutions to polymer reactivity prediction become available. Polymer science ; Polymer ; Reactivity (psychology) ; Polymer chemistry ; Materials science ; Chemistry ; Organic chemistry ; Medicine Advanced Polymer Synthesis and Characterization ; Machine Learning in Materials Science ; Organometallic Complex Synthesis and Catalysis
Authors: Mingjia Jiang | Denan Kong | Minghao Zhang | Lan He | Qingmei Hu | Yao Zhou | Jiadong Zhou
Source: Advanced Physics Research (article, 2025-02-09)
Field: Materials Science — Materials Chemistry

Advances in 2D Materials for Infrared Photodetection: Synthesis, Heterostructures, and Device Innovations Abstract Two‐dimensional (2D) materials have emerged as transformative candidates for infrared photodetection, showcasing exceptional properties such as high carrier mobility, tunable bandgaps, and strong light‐matter interactions. Despite their potential, challenges remain in achieving broadband spectral responses (e.g., ultraviolet to far‐infrared), minimizing dark currents (&lt;10 −10 A), and maximizing on/off ratios (&gt;10 3 ). This review explores recent advancements in synthesis techniques, intrinsic material properties, and the design of innovative heterostructures to address these issues. Key topics include van der Waals heterostructures, photodetection mechanisms, and mixed‐dimensional device architectures. Additionally, challenges in scalable fabrication are highlighted and artificial intelligence driven material discovery is proposed as a pathway toward practical applications in commercial infrared detection. Photodetection ; Heterojunction ; Infrared ; Nanotechnology ; Broadband ; Optoelectronics ; Materials science ; Scalability ; Fabrication ; Computer science ; Engineering physics ; Physics ; Photodetector ; Telecommunications ; Optics ; Medicine 2D Materials and Applications ; MXene and MAX Phase Materials ; Gas Sensing Nanomaterials and Sensors
Authors: Ziyi Chen | Changshun Yuan | Hai Zhang | Xiangcheng Zhang | Zuowan Zhou
Source: Coordination Chemistry Reviews (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Stimuli-responsive coinage metal nanoclusters Chemistry ; Nanoclusters ; Metal ; Nanotechnology ; Organic chemistry Nanocluster Synthesis and Applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Vishal Chaudhary | Sonu Sonu | Pankaj Raizada | Ajeet Kaushik
Source: Advances in Colloid and Interface Science (review, 2025-08-29)
Field: Materials Science — Materials Chemistry

Bacteriogenic metallic and semiconducting nano-system as a potential sustainable solution for one health complexities Nano- ; Nanotechnology ; Metal ; Materials science ; Metallurgy ; Composite material Nanoparticles: synthesis and applications ; Nanotechnology research and applications
Authors: Yu Zhu | Zhe Zhang | Hao Qin | Y. D. Yang | Jing Zhang | Zhaoyang Yao | Guanghui Li | Yongsheng Chen
Source: Advanced Materials (article, 2025-05-30)
Field: Materials Science — Polymers and Plastics

Flexible and High‐Performance Solution‐Processable Single‐Detector Organic Spectrometer Spectrometers are indispensable tools for civil and military-related optoelectronic applications. To meet the requirements of the revolutionary data/AI-driven era, next-generation spectrometers must not only be flexible with minimal sizes but exhibit high accuracy and resolution. In this study, a compact, high-performance, and flexible organic spectrometer is reported, fabricated using solution processing, which employs an optical cascade architecture by integrating organic electrochromic devices and photodetectors. This organic spectrometer can not only achieve a resolution of 0.56 nm, an accuracy of 0.14 nm, and a broad detection range from 400 to 1000 nm but also realize a vital absolute spectral irradiance measurement ranging from 10<sup>-8</sup> to 10<sup>-4</sup> W cm<sup>-2</sup> nm<sup>-1</sup>. Additionally, its intrinsic flexibility and highly replaceable feasibility of bandgap-tunable organic materials enable their high applicability with excellent portability and adaptability in the upcoming data/AI-driven era or scenarios. Spectrometer ; Materials science ; Flexibility (engineering) ; Detector ; Software portability ; Optoelectronics ; Photodetector ; Ranging ; Optics ; Computer science ; Telecommunications ; Physics Conducting polymers and applications ; Analytical Chemistry and Sensors ; Luminescence and Fluorescent Materials
Authors: Yanhuan Feng | Xinai Zhang | Jiaqian Liu | Zhong‐Yong Yuan | Shanshan Gao | Jiyong Shi
Source: Analytical Methods (review, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Advancing food safety and quality assessment: a comprehensive review of non-destructive analytical technologies Non-destructive analytical technologies have emerged as transformative tools for advancing food safety and quality assessment, addressing critical challenges posed by chemical contaminants, microbial pathogens, and adulterants in global food supply chains. This review critically evaluates five advanced technologies-hyperspectral imaging (HSI), electrochemical sensing, infrared spectroscopy, surface-enhanced Raman scattering (SERS), and fluorescence sensing-highlighting their operational principles, validation milestones, and applications across diverse food matrices. Despite remarkable progress, several methodological gaps remain, including signal instability in heterogeneous samples, limited algorithm generalizability, and the lack of standardized validation protocols. Furthermore, real-time field deployment faces challenges such as sensor miniaturization, environmental robustness, and cost constraints. Emerging hybrid platforms such as HSI-SERS and electrochemical-fluorescence systems demonstrate promising synergistic advantages, offering enhanced specificity and multiplexing capabilities. Future directions emphasize integration of AI-driven analytics, IoT-enabled portable devices, and novel functional materials to address existing limitations. By bridging technological innovation with regulatory needs, this review underscores the potential of non-destructive technologies to build scalable, sustainable food safety solutions. Food safety ; Quality (philosophy) ; Quality assessment ; Risk analysis (engineering) ; Biochemical engineering ; Environmental science ; Computer science ; Engineering ; Business ; Reliability engineering ; Chemistry ; Food science ; Physics ; Evaluation methods Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Identification and Quantification in Food
Authors: Jibin Zhou | Feiyang Xu | Zhijun Chang | Duiping Liu | Liangliang Li | Jian Cui | Li Yi | Xin Li | Qian Li | Zhixiong Zhang | Guoping Hu | M. H. Ye | Zhongmin Liu
Source: CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) (article, 2025-06-01)
Field: Chemistry — Inorganic Chemistry

From lab to fab: A large language model for chemical engineering Computer science ; Programming language ; Software engineering ; Process engineering ; Engineering Zeolite Catalysis and Synthesis ; Catalysis and Oxidation Reactions ; Distributed and Parallel Computing Systems
Authors: Debanjan Rana | Carla Hümpel | Ranjini Laskar | Leon Schlosser | Sophie Korgitzsch | Subhabrata Dutta | Constantin G. Daniliuc | Frank Glorius
Source: Journal of the American Chemical Society (article, 2025-07-23)
Field: Chemistry — Organic Chemistry

Accelerated Discovery of Energy Transfer-Catalyzed Dearomative Cycloadditions through a Data-Driven Three-Layer Screening Strategy Visible-light-mediated energy transfer (EnT) photocatalysis has emerged as a highly appealing strategy for converting planar (hetero)arenes into complex, medicinally relevant, three-dimensional (3D) architectures. Current methodologies for intermolecular dearomative photocycloadditions, however, are restricted to bicyclic (hetero)aromatic systems, while the more abundant monocyclic (hetero)arenes remain vastly underexplored. Accessing the triplet state of the ubiquitous monocyclic (hetero)arenes poses a formidable challenge due to their high triplet energy barriers. Herein, we report several EnT-catalyzed intermolecular dearomative cycloadditions of monocyclic heteroarenes with alkenes and bicyclo[1.1.0]butanes. To overcome the intrinsic limitations in triplet-state reactivity and accelerate reaction discovery, we introduced a data-driven three-layer screening strategy that integrates predictive data science tools for mapping excited-state properties with luminescence quenching and reaction-based screening. This synergistic three-layer screening strategy uncovers structure-reactivity relationships between substituted monocyclic heteroarenes and biradical acceptors, facilitating the accelerated discovery of new reactivity. Utilizing this data-driven approach, we developed the EnT-catalyzed intermolecular dearomative cycloaddition of thiophenes, oxazoles, and thiazoles with alkenes/bicyclo[1.1.0]butanes, providing access to unprecedented C(sp<sup>3</sup>)-rich 3D molecular scaffolds. Chemistry ; Catalysis ; Energy transfer ; Layer (electronics) ; Energy (signal processing) ; Combinatorial chemistry ; Chemical physics ; Organic chemistry Radical Photochemical Reactions ; Catalytic Alkyne Reactions ; Asymmetric Hydrogenation and Catalysis
Authors: M. Alejandra Quintana | Daily Rodríguez‐Padrón | Pablo Jiménez‐Calvo | Monica Carlero de Hoces | Rafael R. Solís | Mario J. Muñoz‐Batista
Source: Materials Advances (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Selective production of aldehydes: from traditional alternatives to alcohol photo-oxidation using g-C<sub>3</sub>N<sub>4</sub>-based materials Once largely overlooked, selective photocatalysis has recently seen rapid development and now includes several new applications. The production of valuable aldehydes is one of the most relevant areas. Alcohol oxidation ; Production (economics) ; Chemistry ; Computer science ; Biochemical engineering ; Organic chemistry ; Catalysis ; Engineering Chemical Synthesis and Reactions ; Gas Sensing Nanomaterials and Sensors ; Advanced Photocatalysis Techniques
Authors: Nianjun Yang | Anke Krueger | Robert J. Hamers
Source: Angewandte Chemie International Edition (review, 2025-04-10)
Field: Materials Science — Materials Chemistry

Diamond Chemistry: Advances and Perspectives Diamond as a material has many unique properties. Its high optical dispersion, extraordinarily high mechanical strength, and unparalleled thermal conductivity have long made it a material of interest for applications such as high-temperature electronics and as wear-resistance coatings. More recently, diamond has emerged as a material with a wide range of applications in chemistry and biology. The high intrinsic stability of diamond, coupled with the ability to modify diamond surfaces with a wide range of inorganic, organic, and biological species via highly stable covalent linkages, provides a wealth of opportunity to couple diamond's chemical properties with its extraordinary physical properties. The practical utility of diamond has been greatly expanded in recent years through dramatic advances in the ability to produce diamond in bulk, thin film, and nanoparticle form, with controlled doping and purity at modest cost. These advances, together with diamond's highly stable and tunable surface chemistry with versatility of physical structure enable a wide range of emerging applications of interest to chemists, including quantum science, biomedicine, energy storage, and catalysis. Yet, to fully exploit the unique properties of diamond, some formidable chemical challenges lie ahead. We begin by reviewing some of the features of diamond that are of particular importance to the chemistry community. We aim to highlight some of the important applications where diamond chemistry plays a key role, identify some of the key observations, and outline some of the future directions and opportunities for diamond in the chemical world. Diamond ; Nanotechnology ; Materials science ; Chemistry Diamond and Carbon-based Materials Research ; Electronic and Structural Properties of Oxides ; Advanced materials and composites
Authors: Aniket Shankarrao Raikwar | Himanshu Sekhar Panda
Source: Discover Electronics (article, 2025-11-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A review on nano-structured electrodes for high-performance supercapacitors: panoramic insights across dimensional spectra Abstract The design architecture of electrode materials plays a pivotal role in shaping the electrochemical performance of supercapacitor. The dimensionality of electrode material proposes trade-off between specific surface area, pore architecture, mechanical strength and flexibility. This review undertakes a comprehensive classification of electrode materials into zero-dimensional, one-dimensional, two-dimensional, and three-dimensional architectures, further correlating their structural characteristics with surface area, electrical conductivity, and ion transport dynamics. Various classes of materials, including carbon-based nanostructures, transition metal oxides, transition metal dichalcogenides, MXenes, and metal–organic frameworks, are analysed with respect to morphology-dependent performance characteristics. The design of heterostructures and multi-dimensional electrodes, as well as various synthesis methods, and the crucial elements of sustainability and scalability, are also taken into account. Furthermore, viewpoints for future avenues that pave the way for the development of supercapacitors are presented. Overall, this review aims to bridge the understanding between dimensional architecture, synthesis approach and performance, offering acuity in rational material design strategies for sustainable, high-performance supercapacitor systems. Supercapacitor ; Electrode ; Transition metal ; Curse of dimensionality ; Design elements and principles ; Flexibility (engineering) ; Surface (topology) Supercapacitor Materials and Fabrication ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Mohamed Masoud | Sajid Butt | Muhammad Waseem Akram | Nimra Naeem | A. R. Irfan | Aumber Abbas | Syed Irfan
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Improved thermoelectric properties of α-phase Cu <sub>2</sub> Se thin films through multiphase nanostructuring Copper selenide (Cu<sub>2</sub>Se) has been extensively studied due to its promising thermoelectric properties in bulk form. However, the miniaturization of thermoelectric devices using thin films is highly desired for smart applications. To date, there are few reports on composite thin films of Cu<sub>2</sub>Se for thermoelectric applications, primarily due to their lower conversion efficiency. In the present work, Cu<sub>2</sub>Se-based multiphase nanocomposites are presented to demonstrate enhanced conversion efficiency. The detailed structural characterization reveals that thermally evaporated Te-doped Cu<sub>2</sub>Se thin films have multiphase compositions. The electrical conductivity decreases after Te-doping, due to enormous scattering of carriers against secondary phases and lattice defects. However, upon further increasing Te-doping concentration, both the electrical conductivity and Seebeck coefficient start increasing simultaneously, due to the formation of Cu<sub>2</sub>Te nanoclusters and Te-Se solid solution, in the matrix of Cu<sub>2</sub>Se. We emphasize the power factor, with the highest value reaching 234.0 μW mK<sup>-2</sup> at 400 K, as a key indicator of thermoelectric performance. A slightly overestimated value of dimensionless figure-of-merit (<i>ZT</i>) of 0.2 was obtained using the power factor and merely the electronic part of the thermal conductivity. The current synthesis route synergizes the effects of a multiphase system in thin film research to enhance the thermoelectric efficiency of Cu<sub>2</sub>Se and related materials classes. Thermoelectric effect ; Materials science ; Thin film ; Seebeck coefficient ; Thermoelectric materials ; Doping ; Electrical resistivity and conductivity ; Optoelectronics ; Energy conversion efficiency ; Thermal conductivity ; Nanotechnology ; Composite material ; Thermodynamics ; Electrical engineering Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: O Swathy | S. Shanmuga Priya | Meghana K. Navada | Lavanya Mulky
Source: Journal of Chemical Technology & Biotechnology (article, 2025-06-24)
Field: Materials Science — Materials Chemistry

Advances in corrosion inhibition: nanomaterials as sustainable solutions for protecting metals Abstract Corrosion is a global concern that leads to significant structural damage and economic losses. Additionally, corrosion control is essential from intellectual, economic, ecological, and aesthetic perspectives. Among various corrosion control techniques, the use of inhibitors remains the most practical, cost‐effective, and efficient method to protect metals from degradation. However, conventional inhibitors such as chromates and sulfates often contain toxic and environmentally hazardous substances, posing serious risks to both human health and ecosystems. In response to these concerns, the development of sustainable and eco‐friendly corrosion inhibitors has gained considerable interest. The increased surface area, distinct physicochemical characteristics, and improved protective capacities of nanomaterial‐based inhibitors have made them attractive substitutes. Recent developments have concentrated on using green synthesis techniques to create ecologically friendly and efficient nanomaterials for corrosion control. This strategy supports sustainable development objectives while reducing the use of dangerous chemicals. Green‐synthesized nanoparticles have been shown in numerous experiments to significantly decrease metal corrosion rates, particularly in hostile environments like acidic solutions. Thus, the combination of green chemistry and nanotechnology presents a promising avenue for creating corrosion inhibitors of the future that are both effective and environmentally friendly. Several nanoparticles, including carbon dots, carbon nanotube hybrid nanoparticles, carbon quantum dots, and nanocomposites, have gained attention for their superior corrosion‐inhibiting capabilities. Nanoparticles strong interactions with metal surfaces lead to the creation of protective barriers. This review highlights the effectiveness and potential for sustainable corrosion control by examining the several nanomaterials as corrosion inhibitors for different metals and also deals with challenges and future aspects of nanomaterials as corrosion inhibitors. © 2025 The Author(s). Journal of Chemical Technology and Biotechnology published by John Wiley &amp; Sons Ltd on behalf of Society of Chemical Industry (SCI). Nanomaterials ; Corrosion ; Nanotechnology ; Engineering ; Chemistry ; Business ; Biochemical engineering ; Materials science ; Metallurgy Corrosion Behavior and Inhibition ; Gas Sensing Nanomaterials and Sensors ; Nanoparticles: synthesis and applications
Authors: Hujun Zhang | Jie Tang | Chang‐Xi Yu | Muyu Zhang | Jiaqi Wang | Jingui Duan
Source: Chemical Science (review, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Oriented design and engineering of advanced metal–organic frameworks for light hydrocarbon separations Light olefins, such as ethylene (C<sub>2</sub>H<sub>4</sub>) and propylene (C<sub>3</sub>H<sub>6</sub>), are essential feedstocks for the production of chemical products. However, the current purification strategy of distillation is energy-intensive and results in high carbon emissions. Adsorptive separation, the selective capture of gas from mixtures by porous materials, is considered a promising alternative or transitional technology. Metal-organic frameworks (MOFs), a kind of porous material with highly tunable nature, have emerged as an innovative chemistry in the past two decades, offering solutions for separating these small gases. This review highlights recent advances in the design and engineering of advanced MOFs, with a focus on precise control over their pore structure and functionality for the adsorption-based purification of C<sub>2</sub>H<sub>4</sub> and C<sub>3</sub>H<sub>6</sub> from the corresponding hydrocarbons with the same carbon number. The importance of rational design in achieving specific functionalities, such as functional sites and molecular sieving in rigid MOFs and local/global dynamics in soft MOFs, is underscored, with examples demonstrating enhanced performance in selective adsorption separation. Additionally, methods and examples of large-scale synthesis of MOFs are briefly described. The goal is to present the state-of-the-art chemistry and applications of MOFs and to offer an outlook towards discovering and designing further new materials. Metal-organic framework ; Hydrocarbon ; Systems engineering ; Biochemical engineering ; Materials science ; Process engineering ; Engineering ; Nanotechnology ; Computer science ; Chemical engineering ; Chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Enhanced Oil Recovery Techniques ; Zeolite Catalysis and Synthesis