jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yubing Liu | Xun Zhang | Jie Li | Xinyu Pei | Siping Pang | Chunlin He
Source: JACS Au (article, 2025-01-28)
Field: Chemistry — Organic Chemistry

Construction of Bis-Heterocyclic Energetic Compounds via C–N Coupling Reactions The C-N bonded aromatic compounds have demonstrated potential applications in energetic materials, polymers, agrochemicals, and medicinal chemistry. Developing improved methodologies for the streamlined and economical generation of C-N bonds is highly sought-after. In this study, an efficient strategy was developed to construct C-N bonded bis-heterocyclic compounds. A total of 26 substrates with different functional groups substituted azoles were selected to react with 1,3,4-trinitropyrazole. The results demonstrate that the C-N coupling reaction is predominantly influenced by the p<i>K</i> <sub>a</sub> of the substrates. The relationships between the substrates and C-N coupling products were meticulously investigated and determined. Among those products, compounds <b>3a</b>-<b>3d</b> exhibit high thermostability and comparable detonation properties to that of RDX, indicating significant potential for use as secondary explosives. The method presented in this work may also serve as a powerful toolkit to design and synthesize C-N bonded bis-heterocyclic compounds in the domains of medicinal chemistry and organic materials. Chemistry ; Coupling reaction ; Coupling (piping) ; Computational chemistry ; Organic chemistry ; Materials science ; Catalysis Catalytic C–H Functionalization Methods ; Synthesis and Catalytic Reactions ; Catalytic Cross-Coupling Reactions
Authors: Jinyang Li | Xiaohong Tian | Wei Bao | Jiaojiao Zhao | Zihao Jiang
Source: Discover Applied Sciences (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

Recent advances in the development and applications of lanthanide-based luminescent materials: a comprehensive review Lanthanide-based luminescent materials are valued for their unusual optical properties, including narrow emission bands, long luminescence lifetimes, and high resistance to photobleaching. These features make them ideal for applications in energy conversion, sensing, security, and bioimaging technologies. Recent advancements have focused on enhancing their performance through the integration of lanthanide ions into nanoparticles, hybrid systems, and metal–organic frameworks, thereby broadening their applications in diverse fields. This review presents the fundamental principles of lanthanide luminescence, encompassing the electronic structure of lanthanide ions, energy transfer mechanisms, and the selection of host materials. It reviews recent developments in synthesis methods, including both conventional and green chemistry approaches, aimed at producing high-quality luminescent materials with tunable characteristics. Additionally, the importance of advanced characterization techniques for assessing material performance is emphasized. The applications of these materials are vast, spanning biomedical imaging, optoelectronics, environmental sensing, and anti-counterfeiting. However, challenges, including low absorption efficiency, surface quenching, toxicity concerns, and scalability issues, are still persistent. Overcoming these challenges through the development of improved sensitizers, biocompatible designs, and sustainable synthesis routes will be crucial for the continued success and expansion of lanthanide luminescent materials. Future advancements in multifunctional systems and smart materials will further advance their impact across various high-tech sectors, including energy, security, and human healthcare. Biocompatible material ; Lanthanide ; Energy transfer ; Characterization (materials science) Luminescence Properties of Advanced Materials ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Jian Shen | Chunjun Chen | Ke Li | Li-Ping Cui | Jiajia Chen
Source: Chemical Communications (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Polyoxometalates for the catalytic reduction of nitrogen oxide and its derivatives: from novel structures to functional applications Nitrogen oxide and its derivatives, including nitroaromatic hydrocarbons and various other nitro compounds, are commonly used in industrial applications such as synthesizing drugs, dyes, pesticides, and explosives. However, these compounds are also highly toxic to the environment. Their long-term accumulation can significantly affect air and water quality and disrupt ecosystems. Thus, efficiently converting these harmful compounds into more valuable products through catalytic processes is an urgent challenge in chemical catalysis. In this regard, polyoxometalates (POMs) have emerged as promising inorganic molecular catalysts for the reduction of nitrogen oxide and its derivatives. Their unique structure, excellent redox properties, and versatile catalytic abilities contribute to their effectiveness. This review provides an overview of recent advancements in the POM-catalyzed reduction of nitrogen oxide and its derivatives, focusing on reducing nitroaromatic hydrocarbons and nitrogen oxides. Additionally, we discuss the reaction mechanisms involved in the catalytic process, explore the potential of POMs' structural features for the rational design and optimization of catalytic performance, and highlight future directions for developing POM-based catalysts. Catalysis ; Reduction (mathematics) ; Chemistry ; Nitrogen ; Oxide ; Combinatorial chemistry ; Selective catalytic reduction ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis
Authors: Minmin Liu | Liting Yang | Zhengchen Wu | Guanyu Chen | Xiangyu Wang | Xiaofen Yang | Guisheng Liang | Renchao Che
Source: Nature Communications (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Entropy-modulated atomic ripple texturing in two-dimensional transition metal carbonitrides Periodically atomic displacement in two-dimensional (2D) ripple texturing offers a promising route for selective modulation of local potential, crucial for advanced electronic engineering. However, in 2D transition metal carbonitrides (MXenes), the construction and regulation of atomic ripples to control electronic properties meet substantial challenges due to the difficulty in tailoring homogeneous deformation. Here, we propose a competition strategy that leverages configurational entropy and surface termination to controllably modulate the atomic ripple structure within Nb<sub>2</sub>CTe<sub>x</sub>-based Mxenes. This chemical disorder releases the local in-plane strain induced by termination atoms with large ionic radii, thus enabling the regulation of out-of-plane atomic displacement. The deliberate design of the ripple structure regulates the dielectric relaxation time of the microscopic dipole in the electric field. Consequently, high-entropy MXenes deliver strong intensity of microwave absorption (-41.12 dB) and an absorption bandwidth of nearly 10 GHz, covering the S-, C-, and X-bands. This study establishes the relationship between atomic ripple structure, atomic strain, polarization relaxation, and dielectric properties, providing guidance for designing advanced MXenes materials for various applications. Ripple ; Materials science ; Transition metal ; Nanotechnology ; Template ; Chemical physics ; Condensed matter physics ; Chemistry ; Physics ; Thermodynamics ; Catalysis MXene and MAX Phase Materials ; Graphene research and applications ; Boron and Carbon Nanomaterials Research
Authors: Maryam Saeed | Amor Abdelkader | Y. Alshammari | Cristina Vallés | Abdullah Alkandary
Source: Macromolecular Materials and Engineering (article, 2025-02-09)
Field: Materials Science — Materials Chemistry

Graphene Applications in Composites, Energy, and Water Treatment Abstract Graphene, the 2D material and the basic building block of the sp 2 carbon family has received enormous attention from research and industrial communities due to its remarkable properties. Graphene's potential to be implemented is limitless and it varies from medical, water, energy, composites sectors, etc. In this paper, graphene potential in composites, energy storage, and water purification are highlighted. Reviewing, in particular, the crucial role of graphene/polymer interface in improving the mechanical properties of polymer nanocomposites and the effect of constitutive parameters such as graphene lateral size and surface chemistry. Moreover, the latest contributions of graphene and graphene derivatives in functional composites, such as sensors, actuators, hydrogels, and aerogels, are reviewed. This is followed by reviewing graphene and its derivatives for energy storage such as in lithium‐ion batteries, metal–air batteries, and graphene‐based supercapacitors. Finally, reporting the latest advances in graphene for water treatment, reviewing the different filtration/treatment methods, and the importance of graphene selective permeability properties. Materials science ; Graphene ; Composite material ; Nanotechnology Graphene research and applications ; Graphene and Nanomaterials Applications ; Supercapacitor Materials and Fabrication
Authors: Manuel Scharrer | Laura Bonatti | Tullio S. Geraci | Sergey V. Ushakov | Juraj Majzlan | Michael Bustamante | Hiroshi Kojitani | Xiaofeng Guo | Hongwu Xu | Lei Zhang | Kristina Lilova | Shmuel Hayun | Tamilarasan Subramani | Alexandra Navrotsky
Source: Journal of the American Ceramic Society (article, 2025-02-17)
Field: Materials Science — Materials Chemistry

The joys and jitters of high‐temperature calorimetry Abstract High‐temperature calorimetry (HTC) originated in the 20th century as a niche method to enable measurements not easily accomplished with acid solution calorimetry, combustion calorimetry, vapor pressure, or EMF methods. Over time, HTC has evolved into a versatile approach to accurately quantify formation, phase transition, surface and interfacial enthalpies of a wide range of materials including minerals and refractory inorganic compounds. This evolution has been the result of numerous adjustments to experimental setups and procedures, followed by rigorous testing. The commercial availability and the scientific success of this technique have led to an increase in the number of laboratories applying HTC. However, the knowledge acquired by researchers over the past 70 years is scattered throughout the literature or only available as laboratory internal documentation and personal experience. This publication is a collaborative effort among several leading HTC laboratories to summarize and unify current state‐of‐the‐art HTC techniques and procedures. The text starts by summarizing various HT techniques that are commonly used for readers with an interest in HTC in general. It is then directed toward HTC users and includes a brief section on data evaluation procedures as well as a comprehensive compilation of reference data utilizing molten sodium molybdate and lead borate solvents. Finally, for experienced HTC users, an in‐depth discussion of some common difficulties and a discussion of uncertainties are presented. Calorimetry ; Documentation ; Computer science ; Combustion ; Process engineering ; Chemistry ; Thermodynamics ; Physics ; Engineering ; Programming language ; Physical chemistry Thermal and Kinetic Analysis ; Nuclear materials and radiation effects ; High-pressure geophysics and materials
Authors: Shivaani S. Gandhi | Gregory Brown | Santeri Aikonen | Jordan S. Compton | Paulo Neves | Jesus I. Martinez Alvarado | Iulia I. Strambeanu | Kristi Leonard | Abigail G. Doyle
Source: ACS Catalysis (article, 2025-01-24)
Field: Chemistry — Organic Chemistry

Data Science-Driven Discovery of Optimal Conditions and a Condition-Selection Model for the Chan–Lam Coupling of Primary Sulfonamides Secondary <i>N</i>-arylsulfonamides are common in pharmaceutical compounds owing to their valuable physicochemical properties. Direct <i>N</i>-arylation of primary sulfonamides presents a modular approach to this scaffold but remains a challenging disconnection for transition metal-catalyzed cross coupling broadly, including the Chan-Lam (CL) coupling of nucleophiles with (hetero)aryl boronic acids. Although the CL coupling reaction typically operates under mild conditions, it is also highly substrate-dependent and prone to over-arylation, limiting its generality and predictivity. To address these gaps, we employed data science tools in tandem with high-throughput experimentation to study and model the CL <i>N</i>-arylation of primary sulfonamides. To minimize bias in training set design, we applied unsupervised learning to systematically select a diverse set of primary sulfonamides for high-throughput data collection and modeling, resulting in a novel dataset of 3,904 reactions. This workflow enabled us to identify broadly applicable, highly selective conditions for the CL coupling of aliphatic and (hetero)aromatic primary sulfonamides with complex organoboron coupling partners. We also generated a regression model that not only successfully identifies high-yielding conditions for the CL coupling of various sulfonamides, but also sulfonamide features that dictate reaction outcome. Selection (genetic algorithm) ; Coupling (piping) ; Drug discovery ; Primary (astronomy) ; Combinatorial chemistry ; Computer science ; Chemistry ; Computational biology ; Biochemical engineering ; Physics ; Biology ; Bioinformatics ; Artificial intelligence ; Materials science ; Engineering Sulfur-Based Synthesis Techniques ; Computational Drug Discovery Methods ; Cholinesterase and Neurodegenerative Diseases
Authors: Chidozie Ezeakunne | Bipin Lamichhane | Shyam Kattel
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Integrating density functional theory with machine learning for enhanced band gap prediction in metal oxides In this study, we used a combination of density functional theory with Hubbard <i>U</i> correction (DFT+<i>U</i>) and machine learning (ML) to accurately predict the band gaps and lattice parameters of metal oxides: TiO<sub>2</sub> (rutile and anatase), cubic ZnO, cubic ZnO<sub>2</sub>, cubic CeO<sub>2</sub>, and cubic ZrO<sub>2</sub>. Our results show that including <i>U</i><sub>p</sub> values for oxygen 2p orbitals alongside <i>U</i><sub>d/f</sub> for metal 3d or 4f orbitals significantly enhances the accuracy of these predictions. Through extensive DFT+<i>U</i> calculations, we identify optimal (<i>U</i><sub>p</sub>, <i>U</i><sub>d/f</sub>) integer pairs that closely reproduce experimentally measured band gaps and lattice parameters for each oxide: (8 eV, 8 eV) for rutile TiO<sub>2</sub>; (3 eV, 6 eV) for anatase TiO<sub>2</sub>; (6 eV, 12 eV) for c-ZnO; (10 eV, 10 eV) for c-ZnO<sub>2</sub>; (9 eV, 5 eV) for c-ZrO<sub>2</sub>; and (7 eV, 12 eV) for c-CeO<sub>2</sub>. Our ML analysis showed that simple supervised ML models can closely reproduce these DFT+<i>U</i> results at a fraction of the computational cost and generalize well to related polymorphs. Our approach builds on existing high-throughput DFT+<i>U</i> frameworks by providing fast pre-DFT estimates of structural properties and band gaps. Since this work does not aim to improve the underlying DFT+<i>U</i> method, the ML model shares its limitations. We also note that the reported values of <i>U</i><sub>p</sub> strongly depend on the choice of correlated orbitals, and caution is recommended with a different choice of correlated orbitals. Density functional theory ; Metal ; Band gap ; Materials science ; Nanotechnology ; Computational chemistry ; Chemistry ; Optoelectronics ; Metallurgy Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Catalytic Processes in Materials Science
Authors: Mamta Murthi | Joel F. Destino
Source: Journal of Sol-Gel Science and Technology (article, 2025-01-19)
Field: Chemistry — Spectroscopy

Sol-gel technologies for additive manufacturing glass materials Abstract The sol-gel method has shown immense potential in materials science and nanotechnology. One of the cornerstone applications of the sol-gel technique includes the fabrication of inorganic glasses and glass-ceramics at relatively low temperatures as an alternative to conventional high-temperature melt-quench techniques. In recent times, glass fabrication with the sol-gel method has extended to additive manufacturing (AM), also referred to as 3D printing. Current sol-gel, glass AM uses solution-based gel compositions to produce three-dimensional glasses through layer-by-layer deposition and/or using photocurable polymer resins. Owing to its significant advantages of being able to fabricate glass components with arbitrary and complex geometry, AM presents a tantalizing opportunity to fabricate functionalized glass materials, increasing the technique’s popularity over the past decade. In this review and perspective, recent progress in combining sol-gel synthesis and additive manufacturing technologies used for obtaining inorganic glasses are discussed, specifically highlighting the research carried out in North America, and a prospectus of the field and emerging areas of interest and need is presented. Graphical Abstract Materials science ; Sol-gel ; Process engineering ; Nanotechnology ; Engineering Aerogels and thermal insulation ; Silicone and Siloxane Chemistry ; Pigment Synthesis and Properties
Authors: Rabin Debnath | Abu Md Ashif Ikbal | Nila Ravi | Hanieh Kargarzadeh | Partha Palit | Selvin P. Thomas
Source: Polymers (review, 2025-01-29)
Field: Materials Science — Materials Chemistry

Carbon Nanodots-Based Polymer Nanocomposite: A Potential Drug Delivery Armament of Phytopharmaceuticals Carbon nanodots (CNDs) have garnered significant attention as viable drug delivery vehicles in recent years, especially in the field of phytomedicine. Although there is much promise for therapeutic applications with phytomedicine, its effectiveness is frequently restricted by its low solubility, stability, and bioavailability. This paper offers a thorough synopsis of the developing field of phytomedicine drug delivery based on CND. It explores CND synthesis processes, surface functionalization strategies, and structural and optical characteristics. Additionally, the advantages and difficulties of phytomedicine are examined, with a focus on the contribution of drug delivery methods to the increased effectiveness of phytomedicine. The applications of CNDs in drug delivery are also included in the review, along with the mechanisms that underlie their improved drug delivery capabilities. Additionally, it looks at controlled-release methods, stability augmentation, and phytomedicine-loading tactics onto CNDs. The potential of polymeric carbon nanodots in drug delivery is also covered, along with difficulties and prospective directions going forward, such as resolving toxicity and biocompatibility issues. In summary, the present review highlights the encouraging contribution of CNDs to the field of drug delivery, specifically in enhancing the potential of phytomedicine for therapeutic purposes. Phytomedicine ; Drug delivery ; Nanotechnology ; Biocompatibility ; Drug ; Nanomedicine ; Medicine ; Materials science ; Pharmacology ; Traditional medicine ; Nanoparticle Carbon and Quantum Dots Applications ; Graphene and Nanomaterials Applications
Authors: Md Ariful Islam | M. Nahid Hasan | Md. Sadik Hussain Evan | M. Jalal Uddin | Wahid Salekin Tulin | Mohammed Saydul Islam | Mayeen Uddin Khandaker | Ismail M.M. Rahman | Faisal Islam Chowdhury
Source: RSC Advances (review, 2025-01-01)
Field: Materials Science — Biomaterials

Chitin nanofibers: recent advances in preparation and applications in biomedical and beyond Chitin and chitosan-based nanofibers (ChNFs), derived from renewable sources, have emerged as promising biomaterials due to their unique properties such as high surface area, porosity, biocompatibility, and biodegradability. This review provides a comprehensive overview of ChNF extraction and synthesis, focusing on both top-down and bottom-up approaches. A comparative analysis of these methods is presented, highlighting the challenges, opportunities, environmental impact, cost-effectiveness, and quality consistency associated with each. The advantages of ChNFs over similar nanomaterials are elucidated, emphasizing their diverse applications in biomedical and environmental fields. Biomedical applications include drug delivery, tissue engineering, cancer treatment, wound healing, and biosensing. Environmental applications encompass water treatment, air filtration, agriculture, and biodegradable packaging. Despite their potential, challenges remain, including low solubility, unstable mechanical properties, and inconsistent quality, which limit their widespread use. This review also examines recent advancements in ChNF research, aiming to guide the development of efficient and environmentally friendly synthesis methods. By encouraging innovation in ChNF-based nanotechnologies, this research contributes to a more sustainable future. Chitin ; Nanofiber ; Chitosan ; Nanotechnology ; Materials science ; Chemistry ; Polymer science ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Silk-based biomaterials and applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Manu Suvarna | Marc‐Eduard Usteri | Frank Krumeich | Sharon Mitchell | Javier Pérez‐Ramírez
Source: Advanced Materials (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Explainable Artificial Intelligence Elucidates Synthesis‐Structure‐Property‐Function Relationships in Nanostructured Catalysts Designing high-performance catalysts based on supported metal atoms and nanoparticles necessitates rigorous assembly control, which affects reactivity. Yet, attaining synthesis precision to discern catalyst speciation and properties remains challenging. This limitation is tackled by pioneering an eXplainable Artificial Intelligence (XAI) methodology that combines a decision tree classifier and a random forest regressor sequentially to elucidate synthesis-structure-property-function relationships in nanostructured catalysts, exemplified for the oxygen evolution (OER) and hydrogen evolution (HER) reactions. The decision tree accurately predicts the formation of single atoms versus nanoparticles for 37 metals anchored on nitrogen-doped carbon, identifying the metal's standard reduction potential and cohesive energy as determinants of speciation. The random forest regressor correlates the electrocatalytic performance of synthesized single-atom catalysts (SACs) to intrinsic properties, revealing a volcano-like relationship of current density with the electronegativity of the active site and metal-support interaction, providing insights beyond traditional adsorption energy descriptors. The integrated models are validated experimentally with an overall accuracy of over 80%, establishing user confidence. This XAI framework, adaptable to diverse synthetic protocols and material classes is a powerful tool to understand synthesis-structure-property-function relationships and promote data-informed experiments with reduced characterization efforts. Electronegativity ; Materials science ; Catalysis ; Decision tree ; Nanoparticle ; Nanotechnology ; Computer science ; Artificial intelligence ; Chemistry ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science