jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Somnath Bej | Sourav Dutta | Sheik Saleem Pasha | Anik Kumar Dey | Debmalya Roy | Noufal Kandoth | Nripen Khilari | Debashis Koley | Sumit Kumar Pramanik | Amitava Das
Source: Small (article, 2024-12-05)
Field: Materials Science — Materials Chemistry

Molecular Probe for Specific Recognition of TKX‐50: ‘Luminescence‐ON’ Response and its Integration to a Smart Device for Surveillance In response to the growing concerns about the unauthorized use of advanced secondary explosives such as TKX-50 against non-combatant targets, there is an urgent need for effective detection methods or techniques to ensure efficient security screening, homeland security, and public safety. Herein, a new polymeric receptor (IV) derived from functionalized tetraphenylethylene moiety (TPE) and 1,3,5-tris(4-aminophenyl)benzene (TAPB) moieties for the efficient detection of TKX-50 through a 'switch ON' luminescence response upon specific binding to the explosive, is reported. The observed 'luminescence ON' response is rationalized based on a charge transfer complex formation between TKX-50 and the polymeric receptor IV (K<sub>a</sub> = 1.7 × 10<sup>4</sup> m<sup>-1</sup>). This is validated by the steady and excited-state luminescence studies, along with detailed computational studies. The authors' presumptions are further validated with adequate control studies using an appropriate monomeric derivative (III) of TPE. Moreover, this 'luminescence ON' response can be integrated into a smart and user-friendly Internet of Things (IoT)-based prototype device. This device can effectively convert optical responses into digital output to develop an optical device for real-time detection of TKX-50 in solution. This lightweight, portable device is ideally suited for remote surveillance and monitoring of TKX-50; such examples are rare in contemporary literature. Luminescence ; Tetraphenylethylene ; Materials science ; Moiety ; Homeland security ; Excited state ; Emergency response ; Photochemistry ; Nanotechnology ; Computer science ; Aggregation-induced emission ; Optoelectronics ; Chemistry ; Organic chemistry ; Law Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Energetic Materials and Combustion
Authors: Kai‐Chuan Yang | Aiqiong Jia | Jiaxin Chen | Yiping Tang | Shen Liu | Junfeng Deng | Kun Zou | Jing Ren
Source: ChemistrySelect (article, 2024-03-06)
Field: Chemistry — Organic Chemistry

K <sub>2</sub> CO <sub>3</sub> Promoted Spirocyclopropanation of Thiazole‐Derived Oxadienes <i>via</i> 1,4‐Addition‐Induced Dearomatization Reaction Abstract A K 2 CO 3 promoted spirocyclopropanation of thiazole‐derived oxadienes with bromomalonate via 1, 4‐addition‐induced dearomatization strategy has been developed. The pathway features a broad substrate scope, operational simplicity and high degree of synthetic efficiency to afford series of functionalized spiro‐cyclopropanation frameworks in 88 %–96 % yields, which enriches the research contents of thiazole‐derived oxadienes involved reactions. All products obtained herein contain two contiguous quaternary centers and their further synthetic applications are also demonstrated. Thiazole ; Chemistry ; Medicinal chemistry ; Stereochemistry Cyclopropane Reaction Mechanisms ; Synthetic Organic Chemistry Methods ; Asymmetric Synthesis and Catalysis
Authors: Taiyo Shimizu | Ryoichi Kishi | Atsushi Hirano | Ken Kokubo | Kenji Hata
Source: Nanomaterials (article, 2024-05-08)
Field: Materials Science — Materials Chemistry

Chromatographic Assessment of Organic Compounds Using Carbon Nanotubes: The Relationship between Affinity and Dispersibility The affinity between carbon nanotubes (CNTs) and organic compounds is of substantial importance since it strongly relates to the dispersibility of CNTs in those compounds. Several affinity evaluation methods have been developed so far, and the concept of the Hansen solubility parameter is a representative method widely used in the field of nanocarbon materials. Here, we demonstrate that CNT-loaded silica columns can effectively assess the affinity of organic compounds for CNT surface by exploiting the chromatographic retention time as a criterion. Obtained trends of the affinity of organic compounds for CNT were compared to those based on Hansen solubility parameter distance values. Most organic compounds showed similar trends, but one exceptional compound was observed. Simple CNT dispersion tests were conducted with these organic compounds to demonstrate the advantage of the chromatographic assessment. Further, we conducted comparison experiments using a pyrene-functionalized column and other CNT-loaded columns to elucidate the characteristics of each CNT column. The chromatographic approaches using CNT columns would be beneficial for realizing CNT suspensions with improved CNT dispersibility. Carbon nanotube ; Hildebrand solubility parameter ; Solubility ; Dispersion (optics) ; Pyrene ; Materials science ; Organic compound ; Chemistry ; Chemical engineering ; Chromatography ; Organic chemistry ; Nanotechnology Carbon Nanotubes in Composites ; Analytical Chemistry and Chromatography ; Nanopore and Nanochannel Transport Studies
Authors: Zhengyang Wang | Shuting Wang | Yuexing Zhang | Ming‐Liang Ma
Source: Molecules (article, 2024-07-19)
Field: Materials Science — Materials Chemistry

Design, Synthesis, and Evaluation of Small Fluorescent Molecules with a 1,1-Dimethylnaphthalen-2-(1H)-One Core A series of fluorescent molecules with 1,1-dimethylnaphthalene-2(1<i>H</i>)-one as the core were synthesized to overcome aggregation quenching and emit bright green fluorescence. The low molecular weight of these molecules led to them to smoothly pass through the cell membrane and penetrate deep into the nucleus to emit the corresponding fluorescence. Among them, NC-4-Br and NC-5-3O have good optical and in vitro properties and showed potential for use as fluorescent probes. Fluorescence ; Molecule ; Core (optical fiber) ; Quenching (fluorescence) ; Chemistry ; Membrane ; Photochemistry ; Fluorescence in the life sciences ; Nucleus ; Aggregation-induced emission ; Biophysics ; Materials science ; Fluorescence spectroscopy ; Organic chemistry ; Optics ; Biochemistry ; Physics Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry ; Molecular Sensors and Ion Detection
Authors: Matthew J. Rodrigues | Marc Cabry | Gavin W. Collie | Michael Carter | Craig McAndrew | Robin L. Owen | Benjamin R. Bellenie | Yann‐Vaï Le Bihan | Rob L. M. van Montfort
Source: Journal of Applied Crystallography (article, 2024-11-26)
Field: Materials Science — Materials Chemistry

Specific radiation damage to halogenated inhibitors and ligands in protein–ligand crystal structures Protein-inhibitor crystal structures aid medicinal chemists in efficiently improving the potency and selectivity of small-molecule inhibitors. It is estimated that a quarter of lead molecules in drug discovery projects are halogenated. Protein-inhibitor crystal structures have shed light on the role of halogen atoms in ligand binding. They form halogen bonds with protein atoms and improve shape complementarity of inhibitors with protein binding sites. However, specific radiation damage (SRD) can cause cleavage of carbon-halogen (C-<i>X</i>) bonds during X-ray diffraction data collection. This study shows significant C-<i>X</i> bond cleavage in protein-ligand structures of the therapeutic cancer targets B-cell lymphoma 6 (BCL6) and heat shock protein 72 (HSP72) complexed with halogenated ligands, which is dependent on the type of halogen and chemical structure of the ligand. The study found that metrics used to evaluate the fit of the ligand to the electron density deteriorated with increasing X-ray dose, and that SRD eliminated the anomalous signal from brominated ligands. A point of diminishing returns is identified, where collecting highly redundant data reduces the anomalous signal that may be used to identify binding sites of low-affinity ligands or for experimental phasing. Straightforward steps are proposed to mitigate the effects of C-<i>X</i> bond cleavage on structures of proteins bound to halogenated ligands and to improve the success of anomalous scattering experiments. Chemistry ; Halogen bond ; Ligand (biochemistry) ; Small molecule ; Crystallography ; Protein ligand ; Crystal structure ; Molecule ; Protein crystallization ; Halogen ; Cleavage (geology) ; Stereochemistry ; Materials science ; Biochemistry ; Organic chemistry ; Receptor ; Hydrogen bond Enzyme Structure and Function ; Heat shock proteins research ; Protein Structure and Dynamics
Authors: Yutao Pei | Yan Sun | Dongxia Zhu
Source: Molecules (article, 2024-12-22)
Field: Materials Science — Materials Chemistry

Phosphorescent Sensor Based on Iridium(III) Complex with Aggregation-Induced Emission Activity for Facile Detection of Volatile Acids Phosphorescent sensors are essential for rapid visual sensing of volatile acids, due to their profound impact on ecosystems and human health. However, solid phosphorescent materials for acid-base stimulus response are still rare, and it is important to achieve real-time monitoring of volatile acids. In order to obtain an efficient and rapid response to volatile acid stimulation, N-H and -NH<sub>2</sub> substituents are introduced into an auxiliary ligand to synthesize a new cationic Ir(III) complex (<b>Ir-NH</b>). The AIE property of <b>Ir-NH</b> leads to enhanced emission in the aggregated state, which facilitates the construction of solid-state acid-base sensors. More importantly, due to the introduction of -NH<sub>2</sub> and N-H in the molecular structure, reversible switching of the emission color of <b>Ir-NH</b> under acid-base stimulation was successfully achieved. A convenient and efficient sensing device for volatile acid monitoring was prepared using <b>Ir-NH</b> as the active material. Our results provide a new strategy for designing phosphorescent materials with AIE and acid-base stimulus-responsive properties. Phosphorescence ; Iridium ; Cationic polymerization ; Chemistry ; Solid-state ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Catalysis ; Fluorescence ; Physical chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Organic Light-Emitting Diodes Research
Authors: Edward Daniel | Rik K. Wierenga | L. Lehtiö
Source: Acta Crystallographica Section D Structural Biology (article, 2024-07-10)
Field: Materials Science — Materials Chemistry

Managing macromolecular crystallographic data with a laboratory information management system Protein crystallography is an established method to study the atomic structures of macromolecules and their complexes. A prerequisite for successful structure determination is diffraction-quality crystals, which may require extensive optimization of both the protein and the conditions, and hence projects can stretch over an extended period, with multiple users being involved. The workflow from crystallization and crystal treatment to deposition and publication is well defined, and therefore an electronic laboratory information management system (LIMS) is well suited to management of the data. Completion of the project requires key information on all the steps being available and this information should also be made available according to the FAIR principles. As crystallized samples are typically shipped between facilities, a key feature to be captured in the LIMS is the exchange of metadata between the crystallization facility of the home laboratory and, for example, synchrotron facilities. On completion, structures are deposited in the Protein Data Bank (PDB) and the LIMS can include the PDB code in its database, completing the chain of custody from crystallization to structure deposition and publication. A LIMS designed for macromolecular crystallography, IceBear, is available as a standalone installation and as a hosted service, and the implementation of key features for the capture of metadata in IceBear is discussed as an example. Workflow ; Metadata ; Protein Data Bank ; Computer science ; Crystallization ; Key (lock) ; Data management ; Protein crystallization ; Protein Data Bank (RCSB PDB) ; Service (business) ; Crystallography ; Database ; Chemistry ; World Wide Web ; Protein structure ; Business Enzyme Structure and Function ; Scientific Computing and Data Management ; Research Data Management Practices
Authors: Jieqiong Huang | Yuanyuan Hu | Wen-Di Xu | Wei Yang | Chengrong Lu | David James Young | Zhi‐Gang Ren
Source: Molecules (article, 2024-12-05)
Field: Materials Science — Materials Chemistry

Switchable Fluorescence of a Mechanical Stimulus-Responsive Au-P-S Complex The reaction of [(3-bdppmapy)(AuCl)<sub>2</sub>] with NaHmna (3-bdppmapy = N,N'-bis-(diphenylphosphanylmethyl-3-aminopytidine, H<sub>2</sub>mna = 2-mercaptonicotinic acid)) resulted in a tetranuclear Au-P-S complex [(3-bdppmapy)<sub>2</sub>(AuHmna)<sub>2</sub>(AuCl)<sub>2</sub>] (<b>1</b>) which emitted bright yellow fluorescence at 542 nm under 377 nm excitation (QY = 5.3%, <i>τ</i> = 0.83 ns). Upon grinding, the emission intensity of <b>1</b> significantly and rapidly decreased, but could be recovered by exposure to CH<sub>2</sub>Cl<sub>2</sub> vapor. This switchable fluorescence is attributed to the breaking and reforming of intermolecular hydrogen bonds with concomitant collapse and the restoration of the crystalline phase, which is not caused by static pressure or increased temperature. Fluorescence ; Stimulus (psychology) ; Chemistry ; Neuroscience ; Biophysics ; Psychology ; Biology ; Physics ; Cognitive psychology ; Optics Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications ; Organic Light-Emitting Diodes Research
Authors: Xuechan Li | Jiefang He
Source: Materials Science-Poland (article, 2024-03-01)
Field: Materials Science — Materials Chemistry

Advances in the application of biosynthesized carbon dots as fluorescent probes for bioimaging Abstract Carbon dots (CDs) are emerging as versatile fluorescent nanoprobes for bioimaging applications due to advantages like tunable emissions, excellent biocompatibility, facile surface functionalization, and ease of synthesis. This review summarizes recent advances in applying biosynthesized CDs for sensitive bioimaging. CDs derived from sustainable biomass sources through green techniques like hydrothermal and microwave synthesis demonstrate bright, excitation-tunable photoluminescence spanning visible to near-infrared spectra. Careful control of synthesis parameters and surface passivation strategies enhance quantum yields above 50% comparable to toxic semiconductor dots. Conjugation with polymers, peptides, and recognition elements like antibodies impart solubility and selectivity towards cancer cells and biomarkers. In vitro validation in standard lines shows targeted organelle imaging abilities. In vivo administration reveals renal clearance pharmacokinetics with preferential tumor accumulation via enhanced permeability effects. Average tumor growth inhibition around 50-80% was achieved in mouse xenografts using CDs-drug formulations through combined therapeutic effects of chemotherapy and photothermal ablation under imaging guidance. However, concerns regarding toxicity from chronic exposures, large-scale reproducible manufacturing, and multimodal imaging capabilities need redressal prior to further clinical translation. Biocompatibility ; Materials science ; Nanotechnology ; Surface modification ; Fluorescence ; Photothermal therapy ; Quantum dot ; Nanomaterials ; In vivo ; Chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Marcelina Krupa-Małkiewicz | Ireneusz Ochmian
Source: Agronomy (article, 2024-10-24)
Field: Materials Science — Materials Chemistry

Sustainable Approaches to Alleviate Heavy Metal Stress in Tomatoes: Exploring the Role of Chitosan and Nanosilver This study investigates the impact of copper (Cu) stress on tomato plants (Solanum pimpinellifolium) and explores the potential of chitosan and nanosilver (nAg) in mitigating its effects. Copper, while essential for plant growth, can be toxic at elevated levels, leading to oxidative stress and reduced plant productivity. This research focuses on determining how chitosan and nAg treatments influence plant growth, fruit yield, and biochemical responses under Cu-induced stress. A greenhouse experiment was conducted, where tomato plants were treated with Cu, chitosan, nAg, and their combinations. The results revealed that chitosan improved root growth, and enhanced antioxidant properties, including increased ascorbic acid and lycopene content. Nanosilver treatments, while reducing shoot growth, significantly increased fruit yield and potassium uptake. The combination of Cu with chitosan or nAg provided synergistic benefits, improving plant resilience and fruit quality. Specifically, copper+chitosan (Cu+Ch) increased dry matter and delayed ripening, while Cu+nAg enhanced potassium uptake and overall fruit yield. Additionally, Cu accelerated the ripening of tomatoes. These findings suggest that chitosan and nanosilver are effective strategies to mitigate copper toxicity in tomato plants, offering a sustainable approach to improve crop productivity and quality under heavy metal stress conditions. Chitosan ; Stress (linguistics) ; Heavy metals ; Sustainable development ; Environmental science ; Environmental chemistry ; Chemistry ; Biology ; Ecology ; Philosophy ; Biochemistry Nanoparticles: synthesis and applications
Authors: Di Zhang | Xue Jia | Heng Liu | Yuhang Wang | Songbo Ye | Qiuling Jiang | Yuan Wang | Linda Zhang | Wei Li | Weijie Yang | Haoxiang Xu | Daojian Cheng | Yusuke Hashimoto | Takaaki Tomai | Hao Li
Source: ChemRxiv (preprint, 2024-12-29)
Field: Materials Science — Materials Chemistry

Cloud Synthesis: A Global Close-Loop Feedback Powered byAutonomous AI-Driven Catalyst Design Agent The Digital Catalysis Platform (DigCat) pioneers a revolutionary framework for cloud-based synthesis and global closed-loop feedback, redefining catalyst research through advanced automation and collaboration. By integrating >400,000 experimental and >400,000 structural data points with cutting-edge AI tools, DigCat streamlines catalyst discovery and optimization into a seamless, automatic, and data-driven workflow. Through its five-step process—ranging from material design to pH-dependent microkinetic modeling—the platform delivers unparalleled accuracy and efficiency. Accessible globally via the cloud, DigCat enables researchers worldwide to leverage its robust computational capabilities, driving the development of next-generation catalysts with enhanced stability and performance. Workflow ; Cloud computing ; Leverage (statistics) ; Computer science ; Automation ; Ranging ; Distributed computing ; Engineering ; Artificial intelligence ; Mechanical engineering ; Operating system ; Database Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Marius Harnisch | Thorsten Bartel | Lukas Weyergraf | Andreas Menzel | Ben Schweizer
Source: PAMM (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Data‐driven simulation of functional fatigue in shape memory alloy wires Abstract Data‐driven mechanics offers great potential in engineering applications, where the efficient simulation of complex and, in particular, path‐dependent material behavior is often challenging. Within this approach, conventional material models are replaced by data sets containing snapshots of stress, strain and the history of both assumed to be sufficiently accurate representations of the underlying material behavior. Based on these snapshots and on physical admissibility, a distance function is built which is minimized to yield the boundary value problems' solution. The aim of this paper is to apply this framework to accurately simulate the complex behavior of shape memory alloy wires under cyclic loading, under which these materials exhibit a degradation of their features, denoted functional fatigue. The constructed synthetic data sets are enriched by real experimental data, showcasing that the data‐driven method is capable of combining both approaches of classic material modeling and modern methods which directly incorporate experimental data. Shape-memory alloy ; Materials science ; Alloy ; Structural engineering ; Computer science ; Engineering ; Composite material Shape Memory Alloy Transformations ; Topology Optimization in Engineering ; Microstructure and Mechanical Properties of Steels
Authors: Gaurav Deshmukh | Pushkar Ghanekar | Jeffrey Greeley
Source: The Journal of Physical Chemistry C (article, 2024-09-26)
Field: Materials Science — Materials Chemistry

A Combined First-Principles and Data-Driven Computational Framework to Analyze the Surface Structure, Composition, and Stability of Binary Alloy Catalysts Pt-based bimetallic alloys are considerably more active than Pt in the oxygen reduction reaction (ORR). This increased activity has been attributed to the weakening of the adsorption of ORR intermediates due to the presence of Pt “skins.” Density functional theory (DFT) calculations have, in turn, pointed to the importance of surface segregation energies and Pt leaching on the formation and stability of the skins on close-packed surfaces of Pt alloys. The generalizability of these insights across different chemical environments, surface compositions, and facets, however, remains a subject of active research and is the focus of this work. We present a generalized computational framework combining DFT calculations and data-driven methods to predict the stability of different Pt3X (X = Ni, Co, Fe, and Cu) alloy facets under vacuum conditions and in the presence of an electrochemical environment, wherein we analyze the combined effect of segregation, intrasurface phase separation, leaching, and surface oxidation as a function of electrode potential. The analysis reveals that a subtle interplay of these factors influences Pt skin formation and stability, with Pt segregation being a strong function of the surface structure and continuous base metal dissolution being thermodynamically, although not always kinetically, favored at ORR-relevant voltages. Binary number ; Alloy ; Composition (language) ; Stability (learning theory) ; Binary alloy ; Materials science ; Surface (topology) ; Catalysis ; Computer science ; Metallurgy ; Chemistry ; Mathematics ; Geometry ; Organic chemistry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Chiharu Mitsumata | Alexandre Lira Foggiatto | Masato Kotsugi
Source:  (article, 2024-05-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Data-Driven Extended Landau Theory Method for the Coercivity Analysis of Magnetic Materials The Ginzburg-Landau theory was used to analyze the mechanism that determines magnetic properties from information on the magnetic domain structure of magnetic materials. The Ginzburg-Landau theory enables the analysis of free energy landscape using magnetization as an order parameter. In this study, we extend the Ginzburg-Landau theory to directly link magnetic properties and magnetic domain structure by incorporating data science into the theoretical framework. This enables a data-driven analysis of the coercivity mechanism. The features extracted from the magnetic domain structure were used as new order parameters to connect the data space with the original physical space. Magnetic properties were then derived from the free energy landscape visualized in data space. As a result, we proposed a method in which variables and formulas in the data space are easily interpretable as physical quantities and the theory can be easily generalized. Coercivity ; Condensed matter physics ; Materials science ; Computer science ; Physics Magnetic Properties and Applications ; Model Reduction and Neural Networks ; Non-Destructive Testing Techniques