jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ze-Long Mei | Congcong Li | Xu Han | Yuchen Tian | Shuo-Han Li | Weidong Liu | Ge Qu | Manfred T. Reetz | Zhoutong Sun | Jun‐An Ma | Fa‐Guang Zhang
Source: ACS Catalysis (article, 2024-04-11)
Field: Chemistry — Organic Chemistry

Enzymatic Stereodivergent Access to Fluorinated β-Lactam Pharmacophores via Triple-Parameter Engineered Ketoreductases Enzyme-catalyzed stereodivergent synthesis to access all possible stereoisomers of organofluorine compounds bearing multiple stereogenic centers remains an important and challenging subject. By integrative data-driven mining and mechanism-guided engineering of ketoreductases, we identified a stereodivergent biocatalytic platform to produce four stereoisomeric fluoroalkyl amino acid esters bearing two vicinal stereocenters. Fast triple-parameter coevolution via a semirational CAST/ISM strategy provided the quadruple mutant M5 (A140K/L203T/G92A/V84I) of ketoreductase BgADH not only displayed high stereoselectivity toward the target stereoisomers (99:1 dr, 99% ee) but also observed with enhanced activity (kcat/Km, 6.3 folds) and improved thermostability (T5015, 4 °C). Crystal structural analysis and molecular dynamics (MD) simulation studies unveil two residues (A140 and F148) of BgADH to be the key sites that are responsible for the control of the stereoselectivity. The L203T/G92A mutation enhanced activity by affecting the conformational distribution of the α-helix within the active-site region, and V84I improved thermal stability by strengthening the hydrogen bonding network with neighboring residues. The synthetic utility was further demonstrated by fluoroalkyl substrate scope expansion, gram-scale reactions (648 g L–1 day–1), and synthetic transformations to chiral fluorinated β-lactams that are the antibiotic carbapenem cores. Pharmacophore ; Combinatorial chemistry ; Chemistry ; Enzyme ; Catalysis ; Lactam ; Stereochemistry ; Organic chemistry Synthesis of β-Lactam Compounds ; Cyclopropane Reaction Mechanisms ; Synthesis and Catalytic Reactions
Authors: Zhixin Cai | Haibo Yang | Hongwei Zhou | Ying Lin | Yan Cheng | Qibin Yuan
Source: Chemical Engineering Journal (article, 2024-09-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Achieving efficient electromagnetic absorption in multifunctional carbon nanotube aerogels by manipulating radialized network structure Carbon nanotube ; Absorption (acoustics) ; Materials science ; Nanotechnology ; Chemical engineering ; Composite material ; Engineering Electromagnetic wave absorption materials ; Advanced Sensor and Energy Harvesting Materials ; Metamaterials and Metasurfaces Applications
Authors: Wuxuan Zheng | Hai Xie | Jinmei Li | Hao Yu | Zhangzhang Tang | Guangke Tian | Qihua Wang | Tingmei Wang
Source: Composites Part A Applied Science and Manufacturing (article, 2024-07-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design of polyimide/carbon nanotube@Ag@polyimide/graphene composite aerogel for infrared stealth and electromagnetic interference protection Polyimide ; Aerogel ; Materials science ; Carbon nanotube ; Graphene ; Composite number ; Composite material ; Infrared ; Electromagnetic interference ; Electromagnetic radiation ; Nanotechnology ; Optics ; Layer (electronics) Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Metamaterials and Metasurfaces Applications
Authors: Guiyu Chu | Zhuguang Nie | Yanmeng Peng | Huanyu Xu | Yang Xiao | Xiaoli Guo | Mingyu Jiang | Fanghong Dong | Zilu Guo | Shuhua Qi | Junping Zhang
Source: Journal of Colloid and Interface Science (article, 2024-09-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-coating ANF based multilayer symmetric composite films for enhanced electromagnetic interference shielding and thermal management Electromagnetic shielding ; Composite number ; Coating ; Materials science ; Spin coating ; Electromagnetic interference ; Interference (communication) ; Spin (aerodynamics) ; Thermal ; Condensed matter physics ; Composite material ; Physics ; Electrical engineering ; Thermodynamics ; Engineering Electromagnetic wave absorption materials ; Material Properties and Applications ; Tribology and Wear Analysis
Authors: Ronaldo Rodrigues Pelá | Cecilia Vona | S. Lübeck | Ben Alex | Ignacio González Oliva | Claudia Draxl
Source: npj Computational Materials (article, 2024-04-18)
Field: Materials Science — Materials Chemistry

Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2 Abstract Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and electron-hole interactions, and their energy gaps and effective carrier masses can be easily tuned. Surprisingly, published band gaps of several 2D materials obtained with the G W approach, the state-of-the-art in electronic-structure calculations, are quite scattered. The details of these calculations, such as the underlying geometry, the starting point, the inclusion of spin-orbit coupling, and the treatment of the Coulomb potential can critically determine how accurate the results are. Taking monolayer MoS 2 as a representative material, we employ the linearized augmented planewave + local orbital method to systematically investigate how all these aspects affect the quality of G 0 W 0 calculations, and also provide a summary of literature data. We conclude that the best overall agreement with experiments and coupled-cluster calculations is found for G 0 W 0 results with HSE06 as a starting point including spin-orbit coupling, a truncated Coulomb potential, and an analytical treatment of the singularity at q = 0. Monolayer ; Materials science ; Environmental science ; Chemistry ; Nanotechnology 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Cristina Zapater | Miguel Ángel Aguirre | Nerea González‐Gallardo | Diego J. Ramón | Lorena Vidal | Antonio Canals
Source: Talanta (article, 2024-03-26)
Field: Chemistry — Analytical Chemistry

Determination of Fe, Cu, and Pb in edible oils using choline chloride:ethylene glycol deep eutectic solvent-based dispersive liquid-liquid microextraction associated with microwave-induced plasma optical emission spectrometry Chemistry ; Choline chloride ; Deep eutectic solvent ; Detection limit ; Analytical Chemistry (journal) ; Chromatography ; Extraction (chemistry) ; Ethylene glycol ; Nuclear chemistry ; Eutectic system Analytical chemistry methods development ; Ionic liquids properties and applications ; Electrochemical Analysis and Applications
Authors: Sathya R. Chitturi | Akash Ramdas | Yue Wu | Brian A. Rohr | Stefano Ermon | Jennifer A. Dionne | Felipe H. da Jornada | Mike Dunne | Christopher J. Tassone | Willie Neiswanger | Daniel Ratner
Source: npj Computational Materials (article, 2024-07-18)
Field: Materials Science — Materials Chemistry

Targeted materials discovery using Bayesian algorithm execution Abstract Rapid discovery and synthesis of future materials requires intelligent data acquisition strategies to navigate large design spaces. A popular strategy is Bayesian optimization, which aims to find candidates that maximize material properties; however, materials design often requires finding specific subsets of the design space which meet more complex or specialized goals. We present a framework that captures experimental goals through straightforward user-defined filtering algorithms. These algorithms are automatically translated into one of three intelligent, parameter-free, sequential data collection strategies (SwitchBAX, InfoBAX, and MeanBAX), bypassing the time-consuming and difficult process of task-specific acquisition function design. Our framework is tailored for typical discrete search spaces involving multiple measured physical properties and short time-horizon decision making. We demonstrate this approach on datasets for TiO 2 nanoparticle synthesis and magnetic materials characterization, and show that our methods are significantly more efficient than state-of-the-art approaches. Overall, our framework provides a practical solution for navigating the complexities of materials design, and helps lay groundwork for the accelerated development of advanced materials. Computer science ; Bayesian optimization ; Task (project management) ; Function (biology) ; Bayesian probability ; Algorithm ; Machine learning ; Artificial intelligence ; Systems engineering Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Catalysis and Oxidation Reactions
Authors: Yuntong Zhu | Ellis Kennedy | Bengisu Yaşar | Haemin Paik | Yaqian Zhang | Zachary D. Hood | Mary Scott | Jennifer L. M. Rupp
Source: Advanced Materials (article, 2024-01-30)
Field: Materials Science — Ceramics and Composites

Uncovering the Network Modifier for Highly Disordered Amorphous Li‐Garnet Glass‐Ceramics Highly disordered amorphous Li<sub>7</sub>La<sub>3</sub>Zr<sub>2</sub>O<sub>12</sub> (aLLZO) is a promising class of electrolyte separators and protective layers for hybrid or all-solid-state batteries due to its grain-boundary-free nature and wide electrochemical stability window. Unlike low-entropy ionic glasses such as Li<sub>x</sub>PO<sub>y</sub>N<sub>z</sub> (LiPON), these medium-entropy non-Zachariasen aLLZO phases offer a higher number of stable structure arrangements over a wide range of tunable synthesis temperatures, providing the potential to tune the LBU-Li<sup>+</sup> transport relation. It is revealed that lanthanum is the active "network modifier" for this new class of highly disordered Li<sup>+</sup> conductors, whereas zirconium and lithium serve as "network formers". Specifically, within the solubility limit of La in aLLZO, increasing the La concentration can result in longer bond distances between the first nearest neighbors of Zr─O and La─O within the same local building unit (LBU) and the second nearest neighbors of Zr─La across two adjacent network-former and network-modifier LBUs, suggesting a more disordered medium- and long-range order structure in LLZO. These findings open new avenues for future designs of amorphous Li<sup>+</sup> electrolytes and the selection of network-modifier dopants. Moreover, the wide yet relatively low synthesis temperatures of these glass-ceramics make them attractive candidates for low-cost and more sustainable hybrid- or all-solid-state batteries for energy storage. Materials science ; Amorphous solid ; Ceramic ; Composite material ; Nanotechnology ; Chemical engineering ; Crystallography Glass properties and applications ; Flame retardant materials and properties ; Phase-change materials and chalcogenides
Authors: Xinbo Yu | Xu Chen | Jingxu Sun | Xu H | Hanwei Huang | Ziyang Gan | Antony George | Sihui Ouyang | Funan Liu
Source: Journal of Nanobiotechnology (review, 2024-08-28)
Field: Materials Science — Materials Chemistry

Recent developments in two-dimensional molybdenum disulfide-based multimodal cancer theranostics Recent advancements in cancer research have led to the generation of innovative nanomaterials for improved diagnostic and therapeutic strategies. Despite the proven potential of two-dimensional (2D) molybdenum disulfide (MoS<sub>2</sub>) as a versatile platform in biomedical applications, few review articles have focused on MoS<sub>2</sub>-based platforms for cancer theranostics. This review aims to fill this gap by providing a comprehensive overview of the latest developments in 2D MoS<sub>2</sub> cancer theranostics and emerging strategies in this field. This review highlights the potential applications of 2D MoS<sub>2</sub> in single-model imaging and therapy, including fluorescence imaging, photoacoustic imaging, photothermal therapy, and catalytic therapy. This review further classifies the potential of 2D MoS<sub>2</sub> in multimodal imaging for diagnostic and synergistic theranostic platforms. In particular, this review underscores the progress of 2D MoS<sub>2</sub> as an integrated drug delivery system, covering a broad spectrum of therapeutic strategies from chemotherapy and gene therapy to immunotherapy and photodynamic therapy. Finally, this review discusses the current challenges and future perspectives in meeting the diverse demands of advanced cancer diagnostic and theranostic applications. Molybdenum disulfide ; Nanotechnology ; Cancer ; Disulfide bond ; Chemistry ; Computer science ; Materials science ; Medicine ; Biochemistry ; Internal medicine ; Metallurgy 2D Materials and Applications ; MXene and MAX Phase Materials ; Nanoplatforms for cancer theranostics
Authors: Umme Farwa | Zeshan Ali Sandhu | Asima Kiran | Muhammad Asam Raza | Sufyan Ashraf | Hamza Gulzarab | Muhammad Fiaz | Adnan Malik | Abdullah G. Al‐Sehemi
Source: RSC Advances (review, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Revolutionizing environmental cleanup: the evolution of MOFs as catalysts for pollution remediation The global problem of ecological safety and public health necessitates, the development of new sustainable ideas for pollution remediation. In recent development, metal-organic frameworks (MOF) are the emerging technology with remarkable potential, which have been employed in environmental remediation. MOFs are networks that are created by the coordination of metals or polyanions with ligands and contain organic components that can be customized. The interesting features of MOFs are a large surface area, tuneable porosity, functional diversity, and high predictability of pollutant adsorption, catalysis, and degradation. It is a solid material that occupies a unique position in the war against environmental pollutants. One of the main benefits of MOFs is that they exhibit selective adsorption of a wide range of pollutants, including heavy metals, organics, greenhouse gases, water and soil. Only particles with the right combination of pore size and chemical composition will achieve this selectivity, derived from the high level of specificity. Besides, they possess high catalytic ability for the removal of pollutants by means of different methods such as photocatalysis, Fenton-like reactions, and oxidative degradation. By generating mobile active sites within the framework of MOFs, we can not only ensure high affinity for pollutants but also effective transformation of toxic chemicals into less harmful or even inert end products. However, the long-term stability of MOFs is becoming more important as eco-friendly parts are replaced with those that can be used repeatedly, and systems based on MOFs that can remove pollutants in more than one way are fabricated. MOFs can reduce waste production, energy consumption as compared to the other removal process. With its endless capacities, MOF technology brings a solution to the environmental cleansing problem, working as a flexible problem solver from one field to another. The investigation of MOF synthesis and principles will allow researchers to fully understand the potential of MOFs in environmental problem solving, making the world a better place for all of us. Environmental remediation ; Environmental pollution ; Environmental science ; Pollution ; Metal-organic framework ; Waste management ; Environmental chemistry ; Environmental protection ; Environmental planning ; Nanotechnology ; Chemistry ; Materials science ; Contamination ; Engineering ; Ecology ; Biology Metal-Organic Frameworks: Synthesis and Applications ; Mercury impact and mitigation studies ; Covalent Organic Framework Applications
Authors: Nijad Ishak | Pavel Galář | Roopesh Mekkat | Mathieu Grandcolas | Miroslav Šoóš
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2024-11-19)
Field: Materials Science — Materials Chemistry

Fine-tuning photoluminescence and photocatalysis: Exploring the effects of carbon quantum dots synthesis and purification on g-C3N4 This study investigates the constituents of microwave-synthesized carbon quantum dots (CQDs) and their effects on the photocatalytic performance of graphitic carbon nitride (g-C 3 N 4 ) semiconductors. The synthesized g-C 3 N 4 and CQDs were characterized using X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, transmission electron microscopy (TEM), thermogravimetric analysis (TGA), UV–visible (UV–vis) spectroscopy, and Raman spectroscopy. The influence of CQD synthesis parameters on photoluminescence (PL) behavior was analyzed through time-integrated photoluminescence spectroscopy and time-resolved photoluminescence spectroscopy (TRPL). CQD purification via column chromatography and heat treatment enhanced the photocatalytic efficiency of CQDs/g-C 3 N 4 composites, achieving up to 90 % methylene blue (MB) degradation. Extended CQDs pyrolysis resulted in fluorophore degradation and the formation of carbogenic cores, contributing to increased photocatalytic activity. Cytotoxicity testing confirmed the nontoxic nature of CQDs components and the composite. The high efficiency, low toxicity, and durability of the CQDs/g-C 3 N 4 photocatalyst present promising applications for renewable energy, environmental remediation, and sustainable chemical processes. Photoluminescence ; Photocatalysis ; Carbon quantum dots ; Quantum dot ; Materials science ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Optoelectronics ; Photochemistry ; Chemistry ; Catalysis ; Organic chemistry ; Composite material ; Engineering Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Nanocluster Synthesis and Applications
Authors: Geng Ren | Rongyan Yuan | Qaiser Mahmood | Yanning Zeng | Yizhou Wang | Zexu Hu | Song Zou | Tongling Liang | Wen‐Hua Sun
Source: Journal of Molecular Structure (article, 2024-06-20)
Field: Chemistry — Organic Chemistry

Congestion of steric and electronic factors in α-diimine nickel precatalysts for high-temperature ethylene polymerization in accessing direct PE elastomer Chemistry ; Steric effects ; Diimine ; Polymerization ; Elastomer ; Nickel ; Ethylene ; Catalysis ; Polymer chemistry ; Photochemistry ; Polymer ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Polymer crystallization and properties
Authors: Hanbo Wang | Pei Dongyu | Sheng Wan | Ziming Wang | Fan Zhitian | Tian Yumei | Kechang Li | Haiyan Lu
Source: Journal of Energy Storage (article, 2024-03-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

One-step potential-cycling method to fabricate NiO nanospheres for high performance supercapacitor application Supercapacitor ; Non-blocking I/O ; Materials science ; Cycling ; Nanotechnology ; Electrode ; Capacitance ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Catalytic Processes in Materials Science
Authors: Farshad Feyzbar-Khalkhali-Nejad | Seyed Morteza Taghavi Kouzehkanan | Ehsan Hassani | Bahareh Hassani | Hossein Jahromi | Sushil Adhikari | Tae-Sik Oh
Source: Chemical Engineering Science (article, 2024-03-10)
Field: Chemistry — Inorganic Chemistry

ZSM-5@MOF-199 core-shell composite adsorbent: Rapid ambient synthesis and CO/CO2 adsorption Physisorption ; Adsorption ; Chemical engineering ; Sorbent ; Composite number ; Zeolite ; Shell (structure) ; Chemistry ; Materials science ; Catalysis ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Catalytic Processes in Materials Science
Authors: A. Badshah | Sadaf Noreen | Mohibullah Shah | Muhammad Asad | Riaz Ullah | Essam A. Ali | Jibran Iqbal | Wei Sun | Umar Nishan
Source: RSC Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

From waste to wealth: iron oxide doped hydroxyapatite-based biosensor for the colorimetric detection of ascorbic acid Ascorbic acid plays a pivotal role in the human body. It maintains the robustness, enlargement, and elasticity of the collagen triple helix. However, the abnormal concentration of ascorbic acid causes various diseases, such as scurvy, cardiovascular diseases, gingival bleeding, urinary stones, diarrhea, stomach convulsions, <i>etc.</i> In the present work, an iron-doped hydroxyapatite (HAp@Fe<sub>2</sub>O<sub>3</sub>)-based biosensor was developed for the colorimetric detection of ascorbic acid based on a low-cost, biocompatible, and ubiquitous material. Due to the catalytic nature of HAp owing to the acidic and basic moieties within the structure, it was used as a template for HAp@Fe<sub>2</sub>O<sub>3</sub> synthesis. This approach provides an active as well as large surface area for the sensing of ascorbic acid. The synthesized platform was characterized by various techniques, such as UV-Vis, FTIR, SEM, XRD, TGA, EDX, <i>etc.</i> The HAp@Fe<sub>2</sub>O<sub>3</sub> demonstrated inherent peroxidase-like activity in the presence of 3,3',5,5'-tetramethylbenzidine (TMB) oxidized with the assistance of H<sub>2</sub>O<sub>2</sub>. It resulted in the color changing to blue-green, and after the addition of ascorbic acid, the color changed to colorless, resulting in the reduction of TMB. To achieve optimal sensing parameters, experimental conditions were optimized. The quantity of HAp@Fe<sub>2</sub>O<sub>3</sub>, H<sub>2</sub>O<sub>2</sub>, pH, TMB, time, and the concentration of ascorbic acid were fine-tuned. The linear range for the proposed sensor was 0.6-56 μM, along with a limit of detection of 0.16 μM and a limit of quantification of 0.53 μM. The proposed sensor detects ascorbic acid within 75 seconds at room temperature. The proposed platform was also applied to quantitatively check the concentration of ascorbic acid in a physiological solution. Ascorbic acid ; Chemistry ; Doping ; Biosensor ; Oxide ; Enzyme ; Nuclear chemistry ; Combinatorial chemistry ; Inorganic chemistry ; Biochemistry ; Food science ; Materials science ; Organic chemistry ; Optoelectronics Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Advanced biosensing and bioanalysis techniques