jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenjun Song | Xiaodong Zhai | Jiyong Shi | Xiaobo Zou | Yuhong Xue | Yue Sun | Wei Sun | Junjun Zhang | Xiaowei Huang | Zhihua Li | Tingting Shen | Yanxiao Li | Chenguang Zhou | Melvin Holmes | Yun Yun Gong | Megan Povey
Source: Food Chemistry (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

A ratiometric fluorescence amine sensor based on carbon quantum dot-loaded electrospun polyvinylidene fluoride film for visual monitoring of food freshness Polyvinylidene fluoride ; Fluorescence ; Food packaging ; Materials science ; Food spoilage ; Polymer ; Carbon quantum dots ; Nanotechnology ; Quantum dot ; Chemical engineering ; Carbon fibers ; Chemistry ; Composite material Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Wenkai Zhu | Yingmei Zhu | Tong Zhou | Xianpeng Zhang | Hailong Lin | Qirui Cui | Faguang Yan | Ziao Wang | Yongcheng Deng | Hongxin Yang | Lixia Zhao | Igor Žutić | K. D. Belashchenko | Kaiyou Wang
Source: Nature Communications (article, 2023-09-04)
Field: Materials Science — Materials Chemistry

Large and tunable magnetoresistance in van der Waals ferromagnet/semiconductor junctions Magnetic tunnel junctions (MTJs) with conventional bulk ferromagnets separated by a nonmagnetic insulating layer are key building blocks in spintronics for magnetic sensors and memory. A radically different approach of using atomically-thin van der Waals (vdW) materials in MTJs is expected to boost their figure of merit, the tunneling magnetoresistance (TMR), while relaxing the lattice-matching requirements from the epitaxial growth and supporting high-quality integration of dissimilar materials with atomically-sharp interfaces. We report TMR up to 192% at 10 K in all-vdW Fe<sub>3</sub>GeTe<sub>2</sub>/GaSe/Fe<sub>3</sub>GeTe<sub>2</sub> MTJs. Remarkably, instead of the usual insulating spacer, this large TMR is realized with a vdW semiconductor GaSe. Integration of semiconductors into the MTJs offers energy-band-tunability, bias dependence, magnetic proximity effects, and spin-dependent optical-selection rules. We demonstrate that not only the magnitude of the TMR is tuned by the semiconductor thickness but also the TMR sign can be reversed by varying the bias voltages, enabling modulation of highly spin-polarized carriers in vdW semiconductors. Spintronics ; Condensed matter physics ; Magnetoresistance ; Semiconductor ; van der Waals force ; Ferromagnetism ; Materials science ; Figure of merit ; Magnetic semiconductor ; Quantum tunnelling ; Biasing ; Epitaxy ; Ferrimagnetism ; Optoelectronics ; Voltage ; Magnetic field ; Physics ; Nanotechnology ; Layer (electronics) ; Magnetization ; Quantum mechanics 2D Materials and Applications ; Topological Materials and Phenomena ; Physics of Superconductivity and Magnetism
Authors: Geng‐Geng Luo | Zhong‐Hua Pan | Bao‐Liang Han | Guanglei Dong | Chenglong Deng | Mohammad Azam | Peng Tao | Jiao He | Cunfa Sun | Di Sun
Source: Angewandte Chemie International Edition (article, 2023-07-20)
Field: Materials Science — Materials Chemistry

Total Structure, Electronic Structure and Catalytic Hydrogenation Activity of Metal‐Deficient Chiral Polyhydride Cu<sub>57</sub> Nanoclusters Accurate identifying and in-depth understanding of the defect sites in a working nanomaterial could hinge on establishing specific defect-activity relationships. Yet, atomically precise coinage-metal nanoclusters (NCs) possessing surface vacancy defects are scarce primarily owing to challenges in the synthesis and isolation of such defective NCs. Herein we report a mixed-ligand strategy to synthesizing an intrinsically chiral and metal-deficient copper hydride-rich NC [Cu<sub>57</sub> H<sub>20</sub> (PET)<sub>36</sub> (TPP)<sub>4</sub> ]<sup>+</sup> (Cu<sub>57</sub> H<sub>20</sub> ). Its total structure (including hydrides) and electronic structure are well established by combined experimental and computational results. Crystal structure reveals Cu<sub>57</sub> H<sub>20</sub> features a cube-like Cu<sub>8</sub> kernel embedded in a corner-missing metal-ligand shell of Cu<sub>49</sub> (PET)<sub>36</sub> (TPP)<sub>4</sub> . Single Cu vacancy defect site occurs at one corner of the shell, evocative of mono-lacunary polyoxometalates. Theoretical calculations demonstrate that the above-mentioned point vacancy causes one surface hydride exposed as an interfacial capping μ<sub>3</sub> -H<sup>-</sup> , which is accessible in chemical reaction, as proved by deuterated experiment. Moreover, Cu<sub>57</sub> H<sub>20</sub> shows catalytic activity in the hydrogenation of nitroarene. The success of this work opens the way for the research on well-defined chiral metal-deficient Cu and other metal NCs, including exploring their application in asymmetrical catalysis. Nanoclusters ; Vacancy defect ; Materials science ; Hydride ; Catalysis ; Crystallography ; Electronic structure ; Metal ; Crystal structure ; Nanomaterials ; Ligand (biochemistry) ; Nanotechnology ; Chemical physics ; Computational chemistry ; Chemistry ; Metallurgy ; Organic chemistry Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Pharmacological Effects and Toxicity Studies
Authors: Sonali Gautam | D.K. Das | Jasvinder Kaur | Anuj Kumar | Mohd Ubaidullah | Mudassir Hasan | Krishna Kumar Yadav | Ram K. Gupta
Source: Discover Nano (review, 2023-06-07)
Field: Materials Science — Materials Chemistry

Transition metal-based nanoparticles as potential antimicrobial agents: recent advancements, mechanistic, challenges, and future prospects Bacterial transmission is considered one of the potential risks for communicable diseases, requiring promising antibiotics. Traditional drugs possess a limited spectrum of effectiveness, and their frequent administration reduces effectiveness and develops resistivity. In such a situation, we are left with the option of developing novel antibiotics with higher efficiency. In this regard, nanoparticles (NPs) may play a pivotal role in managing such medical situations due to their distinct physiochemical characteristics and impressive biocompatibility. Metallic NPs are found to possess extraordinary antibacterial effects that are useful in vitro as well as in vivo as self-modified therapeutic agents. Due to their wide range of antibacterial efficacy, they have potential therapeutic applications via diverse antibacterial routes. NPs not only restrict the development of bacterial resistance, but they also broaden the scope of antibacterial action without binding the bacterial cell directly to a particular receptor with promising effectiveness against both Gram-positive and Gram-negative microbes. This review aimed at exploring the most relevant types of metal NPs employed as antimicrobial agents, particularly those based on Mn, Fe, Co, Cu, and Zn metals, and their antimicrobial mechanisms. Further, the challenges and future prospects of NPs in biological applications are also discussed. Antimicrobial ; Nanotechnology ; Antibiotics ; Biocompatibility ; Antibiotic resistance ; Biochemical engineering ; Chemistry ; Materials science ; Microbiology ; Biology ; Engineering Nanoparticles: synthesis and applications
Authors: Shuo Zhang | Cheng Bi | Tianling Qin | Yanfei Liu | Jie Cao | Jiaqi Song | Yongjun Huo | Menglu Chen | Qun Hao | Xin Tang
Source: ACS Photonics (article, 2023-02-13)
Field: Materials Science — Materials Chemistry

Wafer-Scale Fabrication of CMOS-Compatible Trapping-Mode Infrared Imagers with Colloidal Quantum Dots Silicon-based complementary metal oxide semiconductor (CMOS) devices have dominated the technological revolution in the past decades. With increasing demands in machine vision, autonomous driving, and artificial intelligence, silicon CMOS imagers, as the major optical information input devices, face great challenges in spectral sensing ranges. In this paper, we demonstrate the development of CMOS-compatible infrared colloidal quantum-dot (CQD) imagers in the broadband short-wave and mid-wave infrared ranges (SWIR and MWIR, 1.5–5 μm). A new device architecture of trapping-mode detectors is proposed, fabricated, and demonstrated with lowered darkcurrents and improved responsivity. The CMOS-compatible fabrication process is completed with two-step sequential spin-coating processes of intrinsic and doped HgTe CQDs on an 8 in. CMOS readout wafer with photoresponse non-uniformity (PRNU) down to 4%, dead pixel rate of 0%, external quantum efficiency up to 175%, and detectivity as high as 2 × 1011 Jones for extended SWIR at 300 K and 8 × 1010 Jones for MWIR at 80 K. Both SWIR images and MWIR thermal images are demonstrated with great potential for semiconductor inspection, chemical identification, and temperature monitoring. Optoelectronics ; Responsivity ; CMOS ; Wafer ; Materials science ; Fabrication ; Silicon ; Semiconductor ; Infrared ; Quantum dot ; Optics ; Photodetector ; Physics Quantum Dots Synthesis And Properties ; Advanced Semiconductor Detectors and Materials ; Semiconductor Quantum Structures and Devices
Authors: Qiwen Zhang | Fangyi Zhang | Xing Liu | Zengji Yue | Xi Chen | Z. Wan
Source: Advanced Materials Technologies (article, 2023-04-10)
Field: Materials Science — Materials Chemistry

Doping of Laser‐Induced Graphene and Its Applications Abstract Laser‐induced graphene (LIG) has attracted extensive attention owing to its facile preparation of graphene and direct engraving patterns for devices. Various applications are demonstrated such as sensors, supercapacitors, electrocatalysis, batteries, antimicrobial, oil and water separation, solar cells, and heaters. In recent years, doping has been employed as a significant strategy to modulate the properties of LIG and thereby improve the performance of LIG devices. Due to the patternable manufacture, controllable morphologies, and the synergistic effect of doped atoms and graphene, the doped LIG devices exhibit a high sensitivity of sensing, pseudocapacitance performance, and biological antibacterial. This paper reviews the latest novel research progress of heteroatom and nanoparticles doped LIG in synthesis, properties, and applications. The fabrications of LIG and typical doping approaches are presented. Special attention is paid to two doping processes of LIG: the one‐step laser irradiation method and the two‐step laser modification consisting of deposition, drop‐casting, and duplicated laser pyrolysis. Doped LIG applications with improved performance are mainly highlighted. Taking advantage of doped LIG's properties and device performances will provide excellent opportunities for developing artificial intelligence, data storage, energy, health, and environmental applications. Materials science ; Graphene ; Doping ; Nanotechnology ; Supercapacitor ; Pseudocapacitance ; Heteroatom ; Optoelectronics ; Capacitance ; Chemistry Graphene research and applications ; Laser-Ablation Synthesis of Nanoparticles ; Graphene and Nanomaterials Applications
Authors: Jacob I. Deneff | Lauren E. S. Rohwer | Kimberly S. Butler | Bryan Kaehr | Dayton J. Vogel | Ting S. Luk | Raphael A. Reyes | Alvaro Cruz-Cabrera | James E. Martin | Dorina F. Sava Gallis
Source: Nature Communications (article, 2023-02-22)
Field: Chemistry — Inorganic Chemistry

Orthogonal luminescence lifetime encoding by intermetallic energy transfer in heterometallic rare-earth MOFs Lifetime-encoded materials are particularly attractive as optical tags, however examples are rare and hindered in practical application by complex interrogation methods. Here, we demonstrate a design strategy towards multiplexed, lifetime-encoded tags via engineering intermetallic energy transfer in a family of heterometallic rare-earth metal-organic frameworks (MOFs). The MOFs are derived from a combination of a high-energy donor (Eu), a low-energy acceptor (Yb) and an optically inactive ion (Gd) with the 1,2,4,5 tetrakis(4-carboxyphenyl) benzene (TCPB) organic linker. Precise manipulation of the luminescence decay dynamics over a wide microsecond regime is achieved via control over metal distribution in these systems. Demonstration of this platform's relevance as a tag is attained via a dynamic double encoding method that uses the braille alphabet, and by incorporation into photocurable inks patterned on glass and interrogated via digital high-speed imaging. This study reveals true orthogonality in encoding using independently variable lifetime and composition, and highlights the utility of this design strategy, combining facile synthesis and interrogation with complex optical properties. Luminescence ; Materials science ; Linker ; Intermetallic ; Microsecond ; Energy transfer ; Nanotechnology ; Optoelectronics ; Chemical physics ; Computer science ; Chemistry ; Optics ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes
Authors: Camelia Ungureanu | Grațiela Teodora Tihan | Roxana Gabriela Zgârian | Georgica Pandelea
Source: Coatings (article, 2023-08-13)
Field: Materials Science — Biomaterials

Bio-Coatings for Preservation of Fresh Fruits and Vegetables In response to increasing concerns over food waste and safety, and the environmental impacts of traditional conservation methods, this review aims to explore the potential of bio-coatings in preserving the freshness of fruits and vegetables. Our primary objective is to provide a comprehensive analysis of recent advancements in bio-coating technologies, detailing their benefits in terms of enhancing food safety, prolonging shelf life, and reducing waste. This paper delves into various forms of bio-coatings, their applications, and their effectiveness in maintaining post-harvest quality. We further elucidate the underlying mechanisms that govern their preservation efficacy. This review is intended for researchers, industry professionals, and policy makers who are interested in sustainable preservation alternatives and their implications for food security and environmental sustainability. By the end of this review, the audience will gain a thorough understanding of the current state of bio-coating technology and its prospects in the food preservation industry. Sustainability ; Business ; Food security ; Food industry ; Quality (philosophy) ; Food safety ; Environmental planning ; Consumer safety ; Risk analysis (engineering) ; Environmental science ; Political science ; Agriculture ; Food science ; Geography Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Food Waste Reduction and Sustainability
Authors: Lars L. Schaaf | Edvin Fako | Sandip De | Ansgar Schäfer | Gábor Cśanyi
Source: npj Computational Materials (article, 2023-10-04)
Field: Materials Science — Materials Chemistry

Accurate energy barriers for catalytic reaction pathways: an automatic training protocol for machine learning force fields Abstract We introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is validated on the extensively explored hydrogenation of carbon dioxide to methanol over indium oxide. With the help of active learning, the final force field obtains energy barriers within 0.05 eV of Density Functional Theory. Thanks to the computational speedup, not only do we reduce the cost of routine in-silico catalytic tasks, but also find an alternative path for the previously established rate-limiting step, with a 40% reduction in activation energy. Furthermore, we illustrate the importance of finite temperature effects and compute free energy barriers. The transferability of the protocol is demonstrated on the experimentally relevant, yet unexplored, top-layer reduced indium oxide surface. The ability of MLFFs to enhance our understanding of extensively studied catalysts underscores the need for fast and accurate alternatives to direct ab-initio simulations. Protocol (science) ; Transferability ; Computer science ; Force field (fiction) ; Density functional theory ; Ab initio ; Energy (signal processing) ; Catalysis ; Field (mathematics) ; Chemistry ; Artificial intelligence ; Computational chemistry ; Machine learning ; Physics ; Mathematics Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions
Authors: Julia Westermayr | Joe Gilkes | Rhyan Barrett | Reinhard J. Maurer
Source: Nature Computational Science (article, 2023-02-06)
Field: Materials Science — Materials Chemistry

High-throughput property-driven generative design of functional organic molecules The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measure or compute. While molecular structures produced through generative deep learning will satisfy these patterns, they often only possess specific target properties by chance and not by design, which makes molecular discovery via this route inefficient. In this work, we predict molecules with (Pareto-)optimal properties by combining a generative deep learning model that predicts three-dimensional conformations of molecules with a supervised deep learning model that takes these as inputs and predicts their electronic structure. Optimization of (multiple) molecular properties is achieved by screening newly generated molecules for desirable electronic properties and reusing hit molecules to retrain the generative model with a bias. The approach is demonstrated to find optimal molecules for organic electronics applications. Our method is generally applicable and eliminates the need for quantum chemical calculations during predictions, making it suitable for high-throughput screening in materials and catalyst design. Computer science ; Generative grammar ; Generative model ; Throughput ; Organic molecules ; Electronics ; Property (philosophy) ; Deep learning ; Artificial intelligence ; Molecule ; Machine learning ; Nanotechnology ; Materials science ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Protein Structure and Dynamics
Authors: Salamat Ali | Awais Ahmad | Iftikhar Hussain | Syed Shoaib Ahmad Shah | Muhammad Sufyan Javed | Shafqat Ali | Asad Ali
Source: Journal of Chemistry and Environment (article, 2023-11-05)
Field: Materials Science — Materials Chemistry

Experimental and Theoretical Aspects of MXenes-Based Energy Storage and Energy Conversion Devices Transition metal carbides, nitrides, and carbonitrides (MXenes) have become an appealing framework for developing various energy applications. MXenes with van der Waals (vdW) interactions are facile, highly efficient, affordable, and self-assembled features that improve energy density. MXenes exhibit large surface area, high electric conductivity, and excellent electrochemical characteristics for various energy applications. This review summarizes and emphasizes the current developments in MXene with improved performance for energy storage or conversion devices, including supercapacitors (SCs), various types of rechargeable batteries (RBs), solar cells, and fuel cells. We discuss the crystal structures of MXenes properties of MXenes and briefly discuss them for different types of energy applications. Finally, the critical outlook and perspective for the MXene progress for applications in energy applications are also described. MXenes ; Supercapacitor ; Energy transformation ; Energy storage ; Materials science ; Nanotechnology ; Battery (electricity) ; van der Waals force ; Engineering physics ; Electrochemistry ; Chemistry ; Engineering ; Physics ; Electrode MXene and MAX Phase Materials ; Supercapacitor Materials and Fabrication ; Nanomaterials for catalytic reactions
Authors: Heng Liu | Xue Jia | Ang Cao | Wei Li | Carmine D’Agostino | Hao Li
Source: The Journal of Chemical Physics (article, 2023-03-07)
Field: Materials Science — Materials Chemistry

The surface states of transition metal X-ides under electrocatalytic conditions Due to conversion equilibrium between solvent and H- and O-containing adsorbates, the true surface state of a catalyst under a particular electrochemical condition is often overlooked in electrocatalysis research. Herein, by using surface Pourbaix analysis, we show that many electrocatalytically active transition metal X-ides (e.g., oxides, nitrides, carbides, and hydroxides) tend to possess the surface states different from their pristine stoichiometric forms under the pH and potential of interest due to water dissociation or generation. Summarizing the density functional theory calculated surface Pourbaix diagrams of 14 conditionally stable transition metal X-ide materials, we found that some of these surfaces tend to be covered by O-containing adsorbates at a moderate or high potential, while vacancies or H-covered surfaces may form at a low potential. These results suggest the possibility of poisoning or creation of surface sites beyond the pristine surface, implying that the surface state under reaction conditions (pH and potentials) needs to be considered before the identification and analysis of active sites of a transition metal X-ide catalyst. In addition, we provide an explanation of the observed theory and experiment discrepancy that some transition metal X-ides are "more stable in experiment than in theory." Based on our findings, we conclude that analyzing the surface state of transition metal X-ide electrocatalysts by theoretical calculations (e.g., surface Pourbaix diagram analysis), in situ/operando and post-reaction experiments are indispensable to accurately understand the underlying catalytic mechanisms. Transition metal ; Materials science ; Metal ; Electrocatalyst ; Metallurgy ; Chemistry ; Nanotechnology ; Physical chemistry ; Electrochemistry ; Electrode ; Catalysis ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Molecular Junctions and Nanostructures
Authors: Kaiyuan Liu | Yuzhen Ye | Sujun Li | Haixu Tang
Source: Nature Communications (article, 2023-12-02)
Field: Chemistry — Spectroscopy

Accurate de novo peptide sequencing using fully convolutional neural networks De novo peptide sequencing, which does not rely on a comprehensive target sequence database, provides us with a way to identify novel peptides from tandem mass spectra. However, current de novo sequencing algorithms suffer from low accuracy and coverage, which hinders their application in proteomics. In this paper, we present PepNet, a fully convolutional neural network for high accuracy de novo peptide sequencing. PepNet takes an MS/MS spectrum (represented as a high-dimensional vector) as input, and outputs the optimal peptide sequence along with its confidence score. The PepNet model is trained using a total of 3 million high-energy collisional dissociation MS/MS spectra from multiple human peptide spectral libraries. Evaluation results show that PepNet significantly outperforms current best-performing de novo sequencing algorithms (e.g. PointNovo and DeepNovo) in both peptide-level accuracy and positional-level accuracy. PepNet can sequence a large fraction of spectra that were not identified by database search engines, and thus could be used as a complementary tool to database search engines for peptide identification in proteomics. In addition, PepNet runs around 3x and 7x faster than PointNovo and DeepNovo on GPUs, respectively, thus being more suitable for the analysis of large-scale proteomics data. Computer science ; Database search engine ; Convolutional neural network ; Tandem mass spectrometry ; Computational biology ; Proteomics ; Peptide ; Sequence (biology) ; Shotgun proteomics ; Search engine ; Mass spectrometry ; Artificial intelligence ; Biology ; Chemistry ; Genetics ; Gene ; Information retrieval ; Chromatography ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Machine Learning in Bioinformatics