jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Changfeng Si | Tao Wang | Yan Xu | Dongqing Lin | Dianming Sun | Eli Zysman‐Colman
Source: Nature Communications (article, 2024-08-28)
Field: Materials Science — Materials Chemistry

A temperature sensor with a wide spectral range based on a dual-emissive TADF dendrimer system Dual emission from thermally activated delayed fluorescence (TADF) emitters is often difficult to observe, especially in solution, limited by Kasha's rule. Two TADF dendrimers containing N-doped polycyclic aromatic hydrocarbons as acceptors are designed and synthesized. Compound 2GCzBPN, having a strongly twisted geometry, exhibits TADF, while 2GCzBPPZ, possessing a less twisted geometry, shows dual emission associated with the monomer and aggregate that is TADF. The demonstration reveals that 2GCzBPPZ can serve as a temperature sensor with excellent temperature sensitivity and remarkably wide emission color response in solution. By embedding 2GCzBPPZ in paraffin we demonstrate a spatial-temperature sensor that shows a noticeable emission shift from yellow to green and ultimately to blue as the temperature increases from 20 to 200 °C. We finally demonstrate the utility of these TADF dendrimers in solution-processed organic light-emitting diodes. Dendrimer ; Dual (grammatical number) ; Range (aeronautics) ; Materials science ; Atmospheric temperature range ; Optoelectronics ; Nanotechnology ; Physics ; Thermodynamics ; Polymer chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Advanced Chemical Sensor Technologies
Authors: Lyle Armstrong | Sarah L. Chang | Nia Clements | Zoheb Hirani | Lauren B. Kimberly | Keturah Odoi-Adams | Paolo Suating | Hailey F. Taylor | Sara A. Trauth | Adam R. Urbach
Source: Chemical Society Reviews (review, 2024-01-01)
Field: Chemistry — Organic Chemistry

Molecular recognition of peptides and proteins by cucurbit[<i>n</i>]urils: systems and applications The development of methodology for attaching ligand binding sites to proteins of interest has accelerated biomedical science. Such protein tags have widespread applications as well as properties that significantly limit their utility. This review describes the mechanisms and applications of supramolecular systems comprising the synthetic receptors cucurbit[7]uril (Q7) or cucurbit[8]uril (Q8) and their polypeptide ligands. Molecular recognition of peptides and proteins occurs at sites of 1-3 amino acids with high selectivity and affinity <i>via</i> several distinct mechanisms, which are supported by extensive thermodynamic and structural studies in aqueous media. The commercial availability, low cost, high stability, and biocompatibility of these synthetic receptors has led to the development of myriad applications. This comprehensive review compiles the molecular recognition studies and the resulting applications with the goals of providing a valuable resource to the community and inspiring the next generation of innovation. Molecular recognition ; Chemistry ; Aqueous solution ; Selectivity ; Receptor ; Peptide ; Sequence (biology) ; Combinatorial chemistry ; Amino acid ; Computational biology ; Biochemistry ; Molecule ; Biology ; Organic chemistry Supramolecular Chemistry and Complexes ; Mass Spectrometry Techniques and Applications ; Molecular Sensors and Ion Detection
Authors: Xiaofeng Cui | Hui Bai | Jun Zhang | Rong Liu | Haiyan Yu | Y.Q. Wang | Tingting Kong | Mei‐Yan Gao | Zhou Lu | Yujie Xiong
Source: Nature Communications (article, 2024-10-19)
Field: Materials Science — Materials Chemistry

A cluster-nanozyme-coenzyme system mimicking natural photosynthesis for CO2 reduction under intermittent light irradiation Natural photosynthesis utilizes solar energy to convert water and atmospheric CO<sub>2</sub> into carbohydrates through all-weather light/dark reactions based on molecule-based enzymes and coenzymes, inspiring extensive development of artificial photosynthesis. However, development of efficient artificial photosynthetic systems free of noble metals, as well as rational integration of functional units into a single system at the molecular level, remain challenging. Here we report an artificial system, the assembly system of Cu<sub>6</sub> cluster and cobalt terpyridine complex, that mimics natural photosynthesis through precise integration of nanozyme complexes and ubiquinone (coenzyme Q) on Cu<sub>6</sub> clusters. This biomimetic system efficiently reduces CO<sub>2</sub> to CO in light reaction, achieving a production rate of 740.7 μmol·g<sup>-1</sup>·h<sup>-1</sup> with high durability for at least 188 hours. Notably, our system realizes the decoupling of light and dark reactions, utilizing the phenol-evolutive coenzyme Q acting as an electron reservoir. By regulating the stabilizer of coenzyme Q, the dark reaction time can be extended up to 8.5 hours, which fully meets the natural day/night cycle requirements. Our findings advance the molecular design of artificial systems that replicate the comprehensive functions of natural photosynthesis. Photosynthesis ; Reduction (mathematics) ; Cluster (spacecraft) ; Irradiation ; Chemistry ; Biochemistry ; Computer science ; Physics Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Xiaohan Yu | Mingzi Sun | Tianran Yan | Lin Jia | Mingyu Chu | Liang Zhang | Wei Huang | Bolong Huang | Yanguang Li
Source: Energy & Environmental Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Molecular modulation of nickel–salophen organic frameworks enables the selective photoreduction of CO<sub>2</sub>at varying concentrations Metal–salophen organic frameworks with dispersed metal centers and precise coordination environments were synthesized. The optimal sample exhibited great photocatalytic activity and near-unity CO selectivity over a wide range of CO 2 concentrations. Nickel ; Modulation (music) ; Metal-organic framework ; Chemistry ; Chemical engineering ; Materials science ; Photochemistry ; Inorganic chemistry ; Organic chemistry ; Adsorption ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques
Authors: Sally Kortam | Zufu Lu | Hala Zreiqat
Source: Communications Materials (article, 2024-08-27)
Field: Materials Science — Biomaterials

Recent advances in drug delivery systems for osteosarcoma therapy and bone regeneration Osteosarcoma, the predominant bone malignancy, poses significant challenges due to its high metastatic potential and recurrence rates. Accounting for a substantial percentage of malignant bone tumors, osteosarcoma particularly affects children and adolescents. Despite standard treatment combining surgery and multi-drug chemotherapy, systemic drug administration presents limitations, leading to compromised patient quality of life and severe side effects. New strategies are needed to address these challenges and enhance efficacy while minimizing toxicity. Here, we explore drug delivery platforms in the context of osteosarcoma treatment. We delve into both systemic and local delivery approaches, highlighting recent advances in controlled drug release triggered by various stimuli, modifications for targeted delivery, and co-delivery of chemotherapeutics using nano-platforms. Additionally, we discuss innovations in local delivery methods, including implantable nanoparticles, injectable hydrogels, and scaffolds. Despite these advancements, challenges and limitations persist, emphasizing the need for continued research. We conclude by offering perspectives on the potential of multifunctional scaffolds in revolutionizing osteosarcoma drug delivery, thereby paving the way for improved patient survival and enhanced quality of life. Drug delivery platforms are needed for combatting osteosarcoma, which accounts for a large proportion of malignant bone tumors. This Review highlights recent progress in drug delivery methods, including systemic nanoparticle-based drug delivery and local strategies such as nanoparticles, hydrogels, and scaffolds, while addressing ongoing challenges and future research needs. Osteosarcoma ; Drug delivery ; Regeneration (biology) ; Medicine ; Drug ; Computer science ; Pharmacology ; Cancer research ; Biology ; Nanotechnology ; Materials science ; Cell biology Nanoparticle-Based Drug Delivery ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications
Authors: Guanghui Tang | Wei Wang | Chengjun Zhu | Huisi Huang | Peng Chen | Xuan Wang | Manyi Xu | Jie Sun | Chong‐Jing Zhang | Qicai Xiao | Liqian Gao | Zhi‐Min Zhang | Shao Q. Yao
Source: Angewandte Chemie International Edition (article, 2024-01-22)
Field: Chemistry — Organic Chemistry

Global Reactivity Profiling of the Catalytic Lysine in Human Kinome for Covalent Inhibitor Development Advances in targeted covalent inhibitors (TCIs) have been made by using lysine-reactive chemistries. Few aminophiles possessing balanced reactivity/stability for the development of cell-active TCIs are however available. We report herein lysine-reactive activity-based probes (ABPs; 2-14) based on the chemistry of aryl fluorosulfates (ArOSO<sub>2</sub> F) capable of global reactivity profiling of the catalytic lysine in human kinome from mammalian cells. We concurrently developed reversible covalent ABPs (15/16) by installing salicylaldehydes (SA) onto a promiscuous kinase-binding scaffold. The stability and amine reactivity of these probes exhibited a broad range of tunability. X-ray crystallography and mass spectrometry (MS) confirmed the successful covalent engagement between ArOSO<sub>2</sub> F on 9 and the catalytic lysine of SRC kinase. Chemoproteomic studies enabled the profiling of >300 endogenous kinases, thus providing a global landscape of ligandable catalytic lysines of the kinome. By further introducing these aminophiles into VX-680 (a noncovalent inhibitor of AURKA kinase), we generated novel lysine-reactive TCIs that exhibited excellent in vitro potency and reasonable cellular activities with prolonged residence time. Our work serves as a general guide for the development of lysine-reactive ArOSO<sub>2</sub> F-based TCIs. Kinome ; Lysine ; Chemistry ; Covalent bond ; Biochemistry ; Kinase ; Combinatorial chemistry ; Organic chemistry Click Chemistry and Applications ; Protein Degradation and Inhibitors ; Chemical Synthesis and Analysis
Authors: Huu Lam Phan | Nguyễn Thị Hòa | Jung-Mu Kim
Source: IEEE Access (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multi-Functional Wideband Metasurface: Perfect Absorber and Linear to Linear and Linear to Circular Polarization Converter In this paper, a switchable multi-functional wideband metasurface device based on vanadium dioxide (VO2) in the terahertz (THz) region is numerically proposed. By controlling the phase of VO2, the functions of the proposed structure can be reversibly switched between a perfect absorber and two different polarization conversions. When VO2 is in the metallic phase, the absorption response can be achieved with an absorption rate above 0.9 in the range of 1.42 - 4.13 THz for wide-angle incidence, contributed by the highly lossy feature of VO2 metallic. Meanwhile, when VO2 acts as an insulator phase, the proposed metasurface exhibits linear-to-linear polarization conversion in the range of 1.27 - 3.53 THz and linear-to-circular polarization conversion in the frequency ranges of 1.08 - 1.24 THz and 3.65 - 5.27 THz simultaneously. This work opens new avenues for realizing multi-functional wideband metasurface devices in the terahertz range. Terahertz radiation ; Wideband ; Polarization (electrochemistry) ; Materials science ; Linear polarization ; Optics ; Optoelectronics ; Linear phase ; Phase (matter) ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Radio Wave Propagation Studies
Authors: Vaishali Rathi | Ranjeet Brajpuriya | Rajeev Gupta | K. P. S. Parmar | Ashish Kumar
Source: Energy Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Graphene-derived composites: a new Frontier in thermoelectric energy conversion Diagram depicting the internal structure of various p-type and n-type legs in thermoelectric power generators. Thermoelectric effect ; Materials science ; Graphene ; Thermoelectric generator ; Composite material ; Seebeck coefficient ; Frontier ; Type (biology) ; Thermoelectric materials ; Power (physics) ; Diagram ; Engineering physics ; Mechanical engineering ; Nanotechnology ; Physics ; Mathematics ; Engineering ; Geology ; Thermodynamics ; Thermal conductivity ; Geography Advanced Thermoelectric Materials and Devices ; Graphene research and applications ; Thermal Radiation and Cooling Technologies
Authors: Abdulrahman Abdullahi | Keng Yoon Yeong
Source: Medicinal Chemistry Research (review, 2024-02-18)
Field: Chemistry — Organic Chemistry

Targeting disease with benzoxazoles: a comprehensive review of recent developments Abstract Benzoxazole is an attractive scaffold in medicinal chemistry due to its diverse biological applications. From 2016 to 2023, a plethora of benzoxazole derivatives have been synthesized and evaluated for their pharmacological activities but a review on this topic was found lacking. This review thus aims to fill the gap and discusses the pharmacological activities of the synthesized derivatives, emphasizing their interactions with key biological targets implicated in diseases such as cancer, diabetes, pain, inflammation, and cardiovascular disorders. Relevant works were selected mainly from databases such as PubMed and Google Scholar to offer a comprehensive overview of derivatives with promising bioactivities. The limitations pertinent to some derivatives, such as poor in vitro or in vivo activities, were highlighted, while their prospects in drug discovery was discussed. Benzoxazole ; Pharmacology ; Chemistry ; Drug discovery ; Nanotechnology ; Computational biology ; Medicine ; Biology ; Biochemistry ; Materials science Synthesis and biological activity ; Cancer therapeutics and mechanisms ; Bioactive Compounds and Antitumor Agents
Authors: Mohd Supian Abu Bakar | M. R. M. Asyraf | Agusril Syamsir | Muhammad Imran Najeeb | Abdulrahman Alhayek | Rayeh Nasr Al-Dala’ien | Gunasilan Manar | A. Atiqah
Source: Polymers (article, 2024-05-30)
Field: Materials Science — Polymers and Plastics

Thermochromic Polymer Nanocomposites for the Heat Detection System: Recent Progress on Properties, Applications, and Challenges Reversible thermochromic polymers have emerged as compelling candidates in recent years, captivating attention for their application in heat detection systems. This comprehensive review navigates through the multifaceted landscape, intricately exploring both the virtues and hurdles inherent in their integration within these systems. Their innate capacity to change colour in response to temperature fluctuations renders reversible thermochromic nanocomposites promising assets for heat detection technologies. However, despite their inherent potential, certain barriers hinder their widespread adoption. Factors such as a restricted colour spectrum, reliance on external triggers, and cost considerations have restrained their pervasive use. For instance, these polymer-based materials exhibit utility in the domain of building insulation, where their colour-changing ability serves as a beacon, flagging areas of heat loss or inadequate insulation, thus alerting building managers and homeowners to potential energy inefficiencies. Nevertheless, the limited range of discernible colours may impede precise temperature differentiation. Additionally, dependency on external stimuli, such as electricity or UV light, can complicate implementation and inflate costs. Realising the full potential of these polymer-based materials in heat detection systems necessitates addressing these challenges head-on. Continuous research endeavours aimed at augmenting colour diversity and diminishing reliance on external stimuli offer promising avenues to enhance their efficacy. Hence, this review aims to delve into the intricate nuances surrounding reversible thermochromic nanocomposites, highlighting their transformative potential in heat detection and sensing. By exploring their mechanisms, properties, and current applications, this manuscript endeavours to shed light on their significance, providing insights crucial for further research and potential applications. Thermochromism ; Nanotechnology ; Transformative learning ; Computer science ; Risk analysis (engineering) ; Biochemical engineering ; Materials science ; Architectural engineering ; Business ; Engineering Transition Metal Oxide Nanomaterials ; Polydiacetylene-based materials and applications ; Conducting polymers and applications
Authors: Xiran Cheng | Chenyu Wu | Jiayan Xu | Yulan Han | Wenbo Xie | P. Hu
Source: Precision Chemistry (review, 2024-09-11)
Field: Materials Science — Materials Chemistry

Leveraging Machine Learning Potentials for In-Situ Searching of Active sites in Heterogeneous Catalysis This Perspective explores the integration of machine learning potentials (MLPs) in the research of heterogeneous catalysis, focusing on their role in identifying <i>in situ</i> active sites and enhancing the understanding of catalytic processes. MLPs utilize extensive databases from high-throughput density functional theory (DFT) calculations to train models that predict atomic configurations, energies, and forces with near-DFT accuracy. These capabilities allow MLPs to handle significantly larger systems and extend simulation times beyond the limitations of traditional <i>ab initio</i> methods. Coupled with global optimization algorithms, MLPs enable systematic investigations across vast structural spaces, making substantial contributions to the modeling of catalyst surface structures under reactive conditions. The review aims to provide a broad introduction to recent advancements and practical guidance on employing MLPs and also showcases several exemplary cases of MLP-driven discoveries related to surface structure changes under reactive conditions and the nature of active sites in heterogeneous catalysis. The prevailing challenges faced by this approach are also discussed. In situ ; Catalysis ; Active site ; Active learning (machine learning) ; Computer science ; Nanotechnology ; Chemistry ; Artificial intelligence ; Materials science ; Organic chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Yinzhou Liu | Weidong Zheng | Haoqiang Ai | Hao Zhou | Liyin Feng | Lin Cheng | Ruiqiang Guo | Xiaohan Song
Source: Materials Today Communications (article, 2024-05-03)
Field: Materials Science — Materials Chemistry

Application of machine learning in predicting the thermal conductivity of single-filler polymer composites Materials science ; Composite material ; Filler (materials) ; Thermal conductivity ; Polymer ; Thermal ; Thermodynamics Thermal properties of materials ; Composite Material Mechanics ; Mechanical Behavior of Composites
Authors: Zhiduo Liu | Haoyu Zhang | Shuai Zhang | Jun Cheng | Yixuan He | Ge Zhou | J.L. Liu | S.L. Song | Lijia Chen
Source: Progress in Natural Science Materials International (article, 2024-12-13)
Field: Materials Science — Materials Chemistry

A machine learning method approach for designing novel high strength and plasticity metastable β titanium alloys Materials science ; Metastability ; Plasticity ; Titanium alloy ; Titanium ; Metallurgy ; Composite material ; Alloy Titanium Alloys Microstructure and Properties ; Metal and Thin Film Mechanics ; Additive Manufacturing Materials and Processes
Authors: Killian Sheriff | Yifan Cao | Tess Smidt | Rodrigo Freitas
Source: Proceedings of the National Academy of Sciences (article, 2024-06-13)
Field: Materials Science — Materials Chemistry

Quantifying chemical short-range order in metallic alloys Metallic alloys often form phases-known as solid solutions-in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known as chemical short-range order (SRO), and it has received substantial consideration in alloys with multiple chemical elements present in large concentrations due to their extreme configurational complexity (e.g., high-entropy alloys). SRO renders solid solutions "slightly less random than completely random," which is a physically intuitive picture, but not easily quantifiable due to the sheer number of possible chemical motifs and their subtle spatial distribution on the lattice. Here, we present a multiscale method to predict and quantify the SRO state of an alloy with atomic resolution, incorporating machine learning techniques to bridge the gap between electronic-structure calculations and the characteristic length scale of SRO. The result is an approach capable of predicting SRO length scale in agreement with experimental measurements while comprehensively correlating SRO with fundamental quantities such as local lattice distortions. This work advances the quantitative understanding of solid-solution phases, paving the way for the rigorous incorporation of SRO length scales into predictive mechanical and thermodynamic models. Statistical physics ; Lattice (music) ; Alloy ; Chemical species ; Materials science ; Short range order ; Entropy (arrow of time) ; Chemical physics ; Thermodynamics ; Chemistry ; Physics ; Crystallography ; Metallurgy Machine Learning in Materials Science ; High Entropy Alloys Studies ; nanoparticles nucleation surface interactions
Authors: Wei Wang | Ke Yang | Qinghan Zhu | Tingting Zhang | Li Guo | Feiyang Hu | Ruixia Zhong | Xiaojing Wen | Haiwang Wang | Jian Qi
Source: Small (review, 2024-05-13)
Field: Chemistry — Inorganic Chemistry

MOFs‐Based Materials with Confined Space: Opportunities and Challenges for Energy and Catalytic Conversion Metal-Organic Frameworks (MOFs) are a very promising material in the fields of energy and catalysis due to their rich active sites, tunable pore size, structural adaptability, and high specific surface area. The concepts of "carbon peak" and "carbon neutrality" have opened up huge development opportunities in the fields of energy storage, energy conversion, and catalysis, and have made significant progress and breakthroughs. In recent years, people have shown great interest in the development of MOFs materials and their applications in the above research fields. This review introduces the design strategies and latest progress of MOFs are included based on their structures such as core-shell, yolk-shell, multi-shelled, sandwich structures, unique crystal surface exposures, and MOF-derived nanomaterials in detail. This work comprehensively and systematically reviews the applications of MOF-based materials in energy and catalysis and reviews the research progress of MOF materials for atmospheric water harvesting, seawater uranium extraction, and triboelectric nanogenerators. Finally, this review looks forward to the challenges and opportunities of controlling the synthesis of MOFs through low-cost, improved conductivity, high-temperature heat resistance, and integration with machine learning. This review provides useful references for promoting the application of MOFs-based materials in the aforementioned fields. Nanotechnology ; Materials science ; Energy transformation ; Nanomaterials ; Metal-organic framework ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques