jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bingqiao Xie | Yi Zhu | Mahdi Shakeri | Seongmin Jin | George E. P. O'Connell | Sankhadip Saha | Mounir Mensi | Priyank V. Kumar | Jeremy S. Luterbacher | Emma C. Lovell | Rose Amal | Oliver Kröcher
Source: Journal of the American Chemical Society (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Flame-Made Surface-Substituted Copper–Ceria as an Excellent Reverse Water–Gas Shift Reaction Catalyst via Three Reaction Pathways The limited mechanistic understanding and ambiguous structure-performance relationships have hindered the optimization of Cu-based catalysts for the reverse water-gas shift (rWGS) reaction. Here, we report a flame spray pyrolysis (FSP)-derived Cu-CeO<sub>2</sub> catalyst featuring highly dispersed, surface-substituted Cu<sup>+</sup> species (Cu<i><sub><i>y</i></sub></i>Ce<sub>1-</sub><i><sub><i>y</i></sub></i>O<sub>2-</sub><i><sub><i>x</i></sub></i>) anchored on a defect-rich ceria matrix. This catalyst demonstrates excellent stability and outstanding rWGS activity at 600 °C, achieving a CO production rate of 8094 mmol/g<sub>cat.</sub>/h, surpassing the conventional Cu-CeO<sub>2</sub> catalyst and other reported rWGS catalysts. In situ spectroscopic analyses, supported by DFT calculations, reveal three parallel reaction pathways in which carboxylate- and formate-mediated routes proceed at distinct active sites. A clear structure-activity correlation is established across Cu<sup>+</sup>, Cu<sup>0</sup>, and ceria defect sites in the FSP-derived catalysts. Notably, a previously underexplored carboxylate-mediated pathway, facilitated on the surface-substituted Cu<sup>+</sup> structure, is identified as the dominant route, featuring a significantly lower apparent activation energy (20-30 kJ/mol) compared to the classical formate pathway. Chemistry ; Water-gas shift reaction ; Catalysis ; Copper ; Water gas ; Chemical engineering ; Reaction conditions ; Inorganic chemistry ; Organic chemistry ; Syngas Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysts for Methane Reforming
Authors: Xiaofeng Tian | Ruotong Liu | Weizhou Wang | Yang Qin | Zheng Huang | Yu Yang | Jishu Han | Tian Dong | Yunmei Du | Jianping Lai | Hongdong Li | Lei Wang
Source: Advanced Materials (article, 2025-07-21)
Field: Materials Science — Materials Chemistry

3D Ordered Macroporous Superstructures of High Entropy Hydroxide with Strong Orbital Coupling Enhancing Water/Seawater Oxidation The water splitting performance is strongly influenced by intrinsic properties of the catalyst and the accessibility of the active center. Herein, high-entropy hydroxides (HEH) with 3D ordered macroporous (3DOM) structure are prepared by chemical etching method with rational design. The 3DOM structure can maximize the exposure of the active sites and also facilitates bubble transport. As demonstrated by finite element analysis, the 3DOM structure modifies the spatial curvature of the catalyst, resulting in the enrichment of OH<sup>-</sup>. Moreover, the strong orbital coupling of transition metals significantly regulates the electronic structure of the catalyst, selectively adsorbs OH<sup>-</sup> at Fe sites, and inhibits the adsorption of Cl<sup>-</sup>. Thanks to these characteristics, 3DOM-HEH-300 shows the best oxygen evolution reaction (OER) performance in 1 m KOH (182 mV@100 mA cm<sup>-2</sup>, 211 mV@500 mA cm<sup>-2</sup>), and stables operation of more than 400 h. Besides, in natural seawater, it also exhibits the best catalytic activity (245 mV@100 mA cm<sup>-2</sup>, 278 mV@500 mA cm<sup>-2</sup>), which is better than similar catalysts without 3DOM structure. This work verifies the great synergistic effect of high entropy and mass transfer on the performance of OER, which also provides a new idea for constructing high-performance electrodes. Materials science ; Hydroxide ; Seawater ; Chemical engineering ; Coupling (piping) ; Inorganic chemistry ; Nanotechnology ; Metallurgy ; Oceanography Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Shoichi Ishida | Tomohiro Sato | Teruki Honma | Kei Terayama
Source: Journal of Cheminformatics (article, 2025-03-24)
Field: Materials Science — Materials Chemistry

Large language models open new way of AI-assisted molecule design for chemists Recent advancements in artificial intelligence (AI)-based molecular design methodologies have offered synthetic chemists new ways to design functional molecules with their desired properties. While various AI-based molecule generators have significantly advanced toward practical applications, their effective use still requires specialized knowledge and skills concerning AI techniques. Here, we develop a large language model (LLM)-powered chatbot, ChatChemTS, that assists users in designing new molecules using an AI-based molecule generator through only chat interactions, including automated construction of reward functions for the specified properties. Our study showcases the utility of ChatChemTS through de novo design cases involving chromophores and anticancer drugs (epidermal growth factor receptor inhibitors), exemplifying single- and multiobjective molecule optimization scenarios, respectively. ChatChemTS is provided as an open-source package on GitHub at https://github.com/molecule-generator-collection/ChatChemTS . Scientific contribution ChatChemTS is an open-source application that assists users in utilizing an AI-based molecule generator, ChemTSv2, solely through chat interactions. This study demonstrates that LLMs possess the potential to utilize advanced software, such as AI-based molecular generators, which require specialized knowledge and technical skills. Computer science ; Generator (circuit theory) ; Chatbot ; Software ; Open source ; Software engineering ; Artificial intelligence ; Programming language Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Abubakar Ahmed | Anber F. Mohammed | Zainab M. Almarhoon | Stefan Braese | Bahaa G. M. Youssif
Source: Frontiers in Chemistry (article, 2025-01-13)
Field: Chemistry — Organic Chemistry

Design, synthesis, and apoptotic antiproliferative action of new benzimidazole/1,2,3-triazole hybrids as EGFR inhibitors The research emphasizing hybrids <b>6i</b> and <b>10e</b> for their remarkable activity, with GI<sub>50</sub> values of 29 nM and 25 nM, respectively. The inhibitory effects of the most potent hybrids <b>6e</b>, <b>6i</b>, <b>10d</b>, <b>10e</b>, and <b>10g</b> on EGFR were assessed. Compounds <b>6i</b> and <b>10e</b> exhibited greater potency than erlotinib as EGFR inhibitors. Compounds <b>6i</b> and <b>10e</b> were also examined for their apoptotic potential, revealing that these compounds promote apoptosis by activating caspase-3, caspase-8, and Bax, while down-regulating the anti-apoptotic protein Bcl-2. Molecular docking experiments are thoroughly examined to validate the binding interactions of the most active hybrids, <b>6i</b> and <b>10e</b>, with the EGFR active site. Furthermore, our new study examined the ADME properties of the new hybrids. Benzimidazole ; Triazole ; Apoptosis ; Chemistry ; Hybrid ; Pharmacology ; Biochemistry ; Biology ; Botany ; Organic chemistry Synthesis and biological activity ; Click Chemistry and Applications ; Computational Drug Discovery Methods
Authors: Shiyin Wang | Haichao Liu | Shuaiqiang Zhao | Qiaolin Wu | Zhiqiang Yang | Daojie Yang | Yingbo Lv | Qing Su | Shitong Zhang | Bing Yang
Source: Chemical Science (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

A comparative investigation on excimer fluorescence toward its bright future Must excimers quench fluorescence? This study aims to clarify the misconception that excimers are defective species with weak fluorescence. For this purpose, we utilized a rigid xanthene template to connect anthracene units for constructing an inter-excimer and an intra-excimer. Their photophysical properties were systematically investigated in solution and crystal forms, representing dynamic and static environments, respectively. In solutions, the inter- and intra-excimers exhibited low fluorescence efficiencies due to the limited formation and ease of dissociation of the excimers. In crystals, the inter- and intra-excimers both demonstrated a significant increase in fluorescence efficiency, which was ascribed to the greatly suppressed non-radiation for the static excimer in a rigid environment. Furthermore, the efficiency of the inter-excimer was higher than that of the intra-excimer, which arose from the more stable excited state for more effective non-radiative suppression. Therefore, it was concluded that the probability and stability of excimer formation are the key factors for improving excimer fluorescence efficiency. Overall, their fluorescence efficiencies can be ranked as follows: dynamic inter-excimer < dynamic intra-excimer < static intra-excimer < static inter-excimer, which is subjected to environmental rigidity and excimer stability. This work will provide a comprehensive understanding of excimers and propose a novel design strategy to achieve high-efficiency fluorescent materials for innovative organic photo-functional applications. Excimer ; Fluorescence ; Nanotechnology ; Chemistry ; Computer science ; Photochemistry ; Materials science ; Optics ; Physics Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Organic Electronics and Photovoltaics
Authors: Hyunsoo Park | Anthony Onwuli | Aron Walsh
Source: Nature Communications (article, 2025-05-12)
Field: Materials Science — Materials Chemistry

Exploration of crystal chemical space using text-guided generative artificial intelligence The vastness of chemical space presents a long-standing challenge for the exploration of new compounds with pre-determined properties. In materials science, crystal structure prediction has become a mature tool for mapping from composition to structure based on global optimisation techniques. Generative artificial intelligence now offers the means to efficiently navigate larger regions of crystal chemical space informed by structure-property datasets of materials. Here, we introduce a model, named Chemeleon, designed to generate chemical compositions and crystal structures by learning from both textual descriptions and three-dimensional structural data. The model employs denoising diffusion techniques for compound generation using textual inputs aligned with structural data via cross-modal contrastive learning. The potential of this approach is demonstrated for multi-component compound generation, including the Zn-Ti-O ternary space, and the prediction of stable phases in the Li-P-S-Cl quaternary space of relevance to solid-state batteries. Chemical space ; Ternary operation ; Computer science ; Crystal structure prediction ; Space (punctuation) ; Artificial intelligence ; Generative grammar ; Crystal (programming language) ; Generative model ; Component (thermodynamics) ; Crystal structure ; Machine learning ; Chemistry ; Crystallography ; Physics ; Drug discovery ; Thermodynamics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; X-ray Diffraction in Crystallography
Authors: Xiaobin Gong | Xinfang Zhang | Dashuang Wang | Chuan Jing | Yuxin Zhang
Source: Energy & environment materials (article, 2025-06-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Three‐Dimensional Graphene Aerogel Materials for Supercapacitors: Strategies and Mechanisms Graphene aerogels (GAs) exhibit exceptional potential in energy storage, particularly for high‐capacity supercapacitors (SCs), owing to their unique three‐dimensional (3D) porous structure, high conductivity, and mechanical stability. Despite limitations in electron transport and surface polarity, their performance can be enhanced through structural optimization and synthesis strategies. This review traces the evolution of GAs from 1931 to 2024, integrating historical development with recent breakthroughs. It analyzes the synergistic effects of synthesis methods (self‐assembly, template‐assisted) and drying techniques (freezing/supercritical/ambient‐pressure drying), elucidating structure–performance relationships and electrochemical mechanisms. This review also details the current research status of GAs applied in double‐layer capacitors and pseudocapacitors. It identifies existing issues and summarizes ways to improve performance. Additionally, the research prospects of AI‐assisted and in situ dynamic characterization in the development of GAs are outlined. In conclusion, this review aims to further advance high‐performance GA electrode materials for SC applications and to anticipate future technological trends, providing a basis and academic reference for researchers in the energy storage field. Aerogel ; Supercapacitor ; Graphene ; Materials science ; Nanotechnology ; Capacitance ; Physics ; Electrode Supercapacitor Materials and Fabrication ; Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials
Authors: Qin Zhou | Xiangni Wang | X. Shirley Liu | Jianmei Wu | Qiuyu Wu | Ruoyan Wang | Yan Liang | Huibin Lei | Zhaoxia Yang | Zhaohui Zhang
Source: Analytical Chemistry (article, 2025-03-26)
Field: Materials Science — Materials Chemistry

AI One-Click Processing-Assisted Nanozyme-Based Fluorescence Capillary Imprinted Sensor Array for Microvolume Rapid Discrimination Antidepressants The increasing global demand for antidepressants (ADs) has led to their widespread presence in wastewater and aquatic environments, posing risks to ecosystems and human health. In this study, a nanozyme fluorescence capillary imprinted sensor array combined with fluorescence mode and artificial intelligence (AI) one-click processing fluorescence image mode was developed for the rapid visual discrimination and quantification of five ADs (imipramine, citalopram, clomipramine, amitriptyline, and sertraline). Benefiting from the differential recognition of molecularly imprinted polymers with the high sensitivity of nanozyme, two imprinted polymers on the surface of nanozymes were prepared as two sensing units by the sol-gel method. The sensor array was constructed by siphoning the imprinted polymers into a capillary, enabling distinct response signals and color changes for recognition of five ADs only consuming 18 μL/time to generate fingerprint images. By coupling fluorescence detection with AI one-click image processing, the proposed sensor array achieves high-performance recognition of five ADs within 7 min with a 100% overall accuracy. With the lower detection limit for identification of five ADs, the nanozyme fluorescence capillary imprinted sensor array was successfully employed for the discrimination of unknown samples in lake water and hospital sewage and freeze-dried with an accuracy of 90.5%. With the advantage of high sensitivity and low reagent consumption, the nanozyme fluorescence capillary imprinted sensor array provides a new strategy for the rapid detection of ADs in trace multipollutant environmental samples. Chemistry ; Fluorescence ; Capillary action ; Nanotechnology ; Chromatography ; Optics Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Analytical chemistry methods development
Authors: Ram Kumar | Sushant Salwan | Pawan Kumar | Nirnay Bansal | Bhupinder Kumar
Source: Analytica—A Journal of Analytical Chemistry and Chemical Analysis (article, 2025-03-30)
Field: Chemistry — Electrochemistry

Electroanalysis Advances in Pharmaceutical Sciences: Applications and Challenges Ahead Electroanalysis has emerged as a critical tool in the pharmaceutical industry, offering versatile and sensitive methods for drug analysis. This review explores the principles, techniques, and applications of electroanalysis in pharmaceuticals, emphasizing its role in drug development, quality assurance, pharmacokinetics, and environmental monitoring. Key electroanalytical methods, including voltammetry, potentiometry, and amperometry, are detailed along with their practical applications, such as detecting active pharmaceutical ingredients, monitoring drug metabolites, and ensuring product stability. Innovations in electrode materials and biosensors have enhanced their sensitivity and specificity, paving the way for advanced drug screening and therapeutic monitoring. Challenges like electrode fouling, selectivity issues, and regulatory constraints are discussed, along with strategies to overcome them. Future trends highlight the integration of nanotechnology, AI, and portable sensors to facilitate real-time analysis and personalized medicine. These advancements position electroanalysis as an indispensable component of modern pharmaceutical research and healthcare. Future perspectives emphasize the integration of nanotechnology and artificial intelligence (AI) to optimize experimental processes and data interpretation. This study also predicts the increased adoption of lab-on-a-chip systems and bioelectrochemical sensors to meet the growing demand for precision medicine and sustainable pharmaceutical practices. These advancements position electroanalysis as a cornerstone of pharmaceutical research, paving the way for more efficient drug development, improved patient outcomes and better environmental management. This comprehensive review underscores the transformative potential of electroanalysis in addressing the evolving challenges of the pharmaceutical industry and provides a foundation for future innovations. This review does not explicitly define the timeframe for the considered advancements. However, it discusses recent technological developments, including innovations in nanostructured electrodes, microfluidic integration, and AI-driven data analysis, indicating a focus on advancements primarily from the last few years, i.e., from 2020 to 2025. Pharmaceutical sciences ; Nanotechnology ; Engineering ethics ; Computer science ; Data science ; Engineering ; Medicine ; Materials science ; Pharmacology Electrochemical Analysis and Applications ; Advanced Chemical Sensor Technologies ; Electrochemical sensors and biosensors
Authors: Meena Yadav
Source: Plant Nano Biology (article, 2025-05-01)
Field: Materials Science — Materials Chemistry

Nanoparticle-facilitated targeted nutrient delivery in plants: Breakthroughs and mechanistic insights Nanofertilizers (NFs) possess unique properties such as enhanced adhesion to minimize nutrient loss, and slow and controlled nutrient release, that not only enhance plant growth and increase yield but also enable them to ameliorate stress conditions. These properties have been instrumental in addressing the drawbacks of conventional fertilizers. While NFs began to be synthesized in early 2000s, emphasis was laid on synthesis of inorganic NFs during 2010–2020. In the past decade, there have been advancements in the methods of NF synthesis, such as synthesis of metal and metal oxide NFs; synthesis of nano-composites using hydroxyapatite (HA), silica, zeolite and graphene oxide; loading of nutrients onto layered double hydroxides, and chitosan; synthesis of chelated NFs; synthesis of 2-D nano-formulations and 2-D NFs; synthesis of organic NFs using biopolymers and agricultural waste; and synthesis of nano-biofertilizers. This review primarily explores these recent advancements for targeted nutrient delivery within plants and their mechanisms of action, potential of NFs to ameliorate stress such as drought, salinity and metal toxicity to improve crop yield, and factors affecting NFs facilitated nutrient delivery. An integrated approach that uses conventional fertilizers along with NFs, tailor-made for different soil types, and use of artificial intelligence to regulate the release of fertilizers would be an ideal approach to improve plant health and increase yield, with minimal environmental impact. This review provides insights and directions for future research to address plant nutrition under stress and nutrient deficiency conditions. Nanotechnology ; Nanoparticle ; Chemistry ; Materials science Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Plant Micronutrient Interactions and Effects
Authors: Jeong-Woo Lee | H. S. Lim | Jinwoo Park | Jae Min Lee | Dowon Noh | Sohyung Jiong | Dahyun Daniel Lim | Wonjoon Choi
Source: Composites Part B Engineering (article, 2025-07-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Data-driven design of lightweight, interface-free metamaterial composites tailored for enhanced broadband electromagnetic absorption with robust mechanical properties Materials science ; Composite material ; Metamaterial ; Broadband ; Absorption (acoustics) ; Interface (matter) ; Electromagnetic radiation ; Composite number ; Optoelectronics ; Optics ; Computer science ; Telecommunications Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic wave absorption materials
Authors: Ming Sun | Yuerui Ma | Yuwei Tan | Jiacheng Wang | Guohua Mi | Jingying Luo | Chunhui Wang | Xin Tong | Xiaoli Zhao | Peng Chen | Ming Huang
Source: SusMat (article, 2025-04-17)
Field: Materials Science — Materials Chemistry

Resolving Charge Recombination and Intermediate Stabilization: A Rational Design of In<sub>2</sub>O<sub>3</sub>/TiO<sub>2</sub> S‐Scheme Heterojunction for Efficient CH<sub>4</sub> Production ABSTRACT Photocatalytic CO 2 reduction to CH 4 is regarded as one of the most promising strategies for mitigating environmental and energy challenges, offering a sustainable pathway toward achieving carbon neutrality. However, its practical application is hindered by low catalytic performance and product selectivity, primarily owing to inefficient electron transfer and insufficient stabilization of key reaction intermediates. Herein, an S‐scheme heterojunction of In 2 O 3 /TiO 2 is synthesized via a two‐step method to enhance photogenerated charge carrier separation and transfer. The optimized photocatalyst demonstrates exceptional performance, achieving a CH 4 yield of 64.1 µmol g −1 h −1 accompanied by an ultrahigh electron selectivity of 96.0%. The integration of density functional theory (DFT) calculations with in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) analyses demonstrates that the heterojunction significantly enhances CO 2 activation, as evidenced by the upshifted d‐band center and increased crystal orbital Hamilton population (COHP) values. Furthermore, the In 2 O 3 /TiO 2 heterojunction exhibits enhanced adsorption of CO 2 and key intermediates, thereby improving reaction kinetics and thermodynamics. These properties facilitate the hydrogenation of *COOH, ultimately promoting CH 4 generation. This work not only provides a mechanistic understanding of S‐scheme heterojunctions in CO 2 photoreduction but also provides a new design strategy for developing highly efficient photocatalysts. Recombination ; Production (economics) ; Heterojunction ; Charge (physics) ; Scheme (mathematics) ; Materials science ; Charge exchange ; Optoelectronics ; Physics ; Atomic physics ; Chemistry ; Mathematics ; Ion ; Quantum mechanics Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Advanced Photocatalysis Techniques