jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pim R. Linnebank | David A. Poole | Alexander M. Kluwer | Joost N. H. Reek
Source: Faraday Discussions (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

A substrate descriptor based approach for the prediction and understanding of the regioselectivity in caged catalyzed hydroformylation The use of data driven tools to predict the selectivity of homogeneous catalysts has received considerable attention in the past years. In these studies often the catalyst structure is varied, but the use of substrate descriptors to rationalize the catalytic outcome is relatively unexplored. To study whether this may be an effective tool, we investigated both an encapsulated and a non-encapsulated rhodium based catalyst in the hydroformylation reaction of 41 terminal alkenes. For the non-encapsulated catalyst, CAT2, the regioselectivity of the acquired substrate scope could be predicted with high accuracy using the Δ<sup>13</sup>C NMR shift of the alkene carbon atoms as a descriptor (<i>R</i><sup>2</sup> = 0.74) and when combined with a computed intensity of the CC stretch vibration (<i>I</i><sub>CC stretch</sub>) the accuracy increased further (<i>R</i><sup>2</sup> = 0.86). In contrast, a substrate descriptor approach with an encapsulated catalyst, CAT1, appeared more challenging indicating a confined space effect. We investigated Sterimol parameters of the substrates as well as computer-aided drug design descriptors of the substrates, but these parameters did not result in a predictive formula. The most accurate substrate descriptor based prediction was made with the Δ<sup>13</sup>C NMR shift and <i>I</i><sub>CC stretch</sub> (<i>R</i><sup>2</sup> = 0.52), suggestive of the involvement of CH-π interactions. To further understand the confined space effect of CAT1, we focused on the subset of 21 allylbenzene derivatives to investigate predictive parameters unique for this subset. These results showed the inclusion of a charge parameter of the aryl ring improved the regioselectivity predictions, which is in agreement with our assessment that noncovalent interactions between the phenyl ring of the cage and the aryl ring of the substrate are relevant for the regioselectivity outcome. However, the correlation is still weak (<i>R</i><sup>2</sup> = 0.36) and as such we are investigating novel parameters that should improve the overall regioselectivity outcome. Regioselectivity ; Hydroformylation ; Catalysis ; Alkene ; Chemistry ; Substrate (aquarium) ; Selectivity ; Rhodium ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry Organometallic Complex Synthesis and Catalysis ; Chemical Synthesis and Analysis ; Machine Learning in Materials Science
Authors: Bing He | Zhuming Gong | Maxim Avdeev | Siqi Shi
Source: Journal of Chemical Information and Modeling (article, 2023-08-07)
Field: Materials Science — Materials Chemistry

FFMDFPA: A FAIRification Framework for Materials Data with No-Code Flexible Semi-Structured Parser and Application Programming Interfaces The FAIR Data Principles are guidelines to ensure Findability, Accessibility, Interoperability, and Reusability of digital resources, which are essential to accelerate data-driven materials science. Despite the development and growing adoption of the FAIR principles, appropriate implementation solutions and software to make data FAIR are still sparse, particularly in standardization of heterogeneous data and subsequent data access. Here, we introduce a FAIRification Framework for Materials Data with No-Code Flexible Semi-Structured Parser and API (FFMDFPA) (API, application programming interface) for raw data processing. Using a template-based parser, FFMDFPA can extract and transform semistructured data in various text formats, providing the flexibility to extend data manipulation without coding. Additionally, FFMDFPA provides a standardized API with efficient query syntax that facilitates seamless data sharing. Taking various text files generated by computational software as examples, we demonstrate the potential utility of FFMDFPA. This work offers important insights toward efficient utilization and reuse of materials data, and the data semantic manipulation implemented in the parser and API can be extended to textual data, which has implications for future data FAIRification. Computer science ; Parsing ; Interoperability ; Programming language ; Application programming interface ; Software ; Software engineering ; Reuse ; Interface (matter) ; Standardization ; Reusability ; Database ; Flexibility (engineering) ; World Wide Web ; Operating system Machine Learning in Materials Science ; Scientific Computing and Data Management ; Research Data Management Practices
Authors: Guilherme Migliato Marega | Z. Wang | Yanfei Zhao | Hyun Goo Ji | Asmund Ottesen | Mukesh Tripathi | Aleksandra Rađenović | András Kis
Source: IEEE Nanotechnology Magazine (article, 2023-09-20)
Field: Materials Science — Materials Chemistry

How to Achieve Large-Area Ultra-Fast Operation of MoS<sub>2</sub> Monolayer Flash Memories? Memory devices have returned to the spotlight due to increasing interest in using in-memory computing architectures to make data-driven algorithms more energy-efficient. One of the main advantages of this architecture is the efficient performance of vector-matrix multiplications while avoiding the “von Neumann bottleneck.” Despite these promises, no single material platform meets all the requirements for the fabrication of this new processor technology. Recently, flash memories based on monolayer MoS2 have been shown to achieve ultra-fast operation, overcoming one of the main drawbacks of this memory type. Together with its other characteristics, this makes them a promising candidate for the base elements of this technology. However, the question remains of how to achieve large-area ultra-fast operation of MoS2 monolayer flash memories. In this work, we will compare large-area flash memories based on MoS2 used in past realizations of in-memory systems and analyze the improvements needed to achieve ultra-fast performance for in-memory applications. Computer science ; Bottleneck ; Flash memory ; Von Neumann architecture ; Flash (photography) ; Computer data storage ; Embedded system ; Conventional memory ; Computer memory ; Computer architecture ; Parallel computing ; Semiconductor memory ; Computer hardware ; Interleaved memory ; Operating system 2D Materials and Applications ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Zhifeng Chen | Tianhong Pan | Qiong Wu | Xiaofeng Yu
Source: Journal of Near Infrared Spectroscopy (article, 2023-07-12)
Field: Chemistry — Analytical Chemistry

Development of feature extraction method for near infrared spectroscopy using stepwise bayesian linear regression Near infrared (NIR) spectra contain information regarding the analyte as well as uninformative wavelengths. To build high-performance data-driven models, key wavelengths with a strong correlation to the analyte must be selected. This study proposes a feature selection method called stepwise Bayesian linear regression (SBLR) for eliminating unrelated wavelengths, thereby enhancing the robustness of the constructed model. First, a random wavelength is selected from an optimal variable set, and the other wavelengths are placed in a candidate variable set. A Bayesian linear regression (BLR) is implemented by adding a new variable from the candidate set or removing a variable from the optimal set in each step. Furthermore, the BLR model is utilized to perform the F-test. Comparing with the critical value of the F-test with a significance level of α, the test determines whether the variable is retained in the optimal set. Finally, the extracted variables are used to construct a BLR model. The performance and generalization ability of the proposed method were validated. The physical explanation of extracted wavelengths is consistent with the perspective of chemical analysis based on the experiment, which provides a good understanding of the collected NIR spectral data. In addition, compared with traditional algorithms, such as partial least squares regression, least absolute shrinkage and selection operator, and stepwise regression, the proposed method reserves only a few of the effective wavelengths from the full NIR spectra. The proposed method demonstrates potential for key wavelength selection in NIR spectroscopy. Partial least squares regression ; Feature selection ; Linear regression ; Variable elimination ; Bayesian probability ; Test set ; Robustness (evolution) ; Mathematics ; Computer science ; Regression analysis ; Pattern recognition (psychology) ; Artificial intelligence ; Statistics ; Chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Water Quality Monitoring and Analysis
Authors: Ashlee K. Hauble | Michael Y. Toriyama | Stephan Bartling | Ali M. Abdel‐Mageed | G. Jeffrey Snyder | Susan M. Kauzlarich
Source: Chemistry of Materials (article, 2023-09-14)
Field: Materials Science — Materials Chemistry

Experiment and Theory in Concert To Unravel the Remarkable Electronic Properties of Na-Doped Eu<sub>11</sub>Zn<sub>4</sub>Sn<sub>2</sub>As<sub>12</sub>: A Layered Zintl Phase Low-dimensional materials have unique optical, electronic, mechanical, and chemical properties that make them desirable for a wide range of applications. Nano-scaling materials to confine transport in at least one direction is a common method of designing materials with low-dimensional electronic structures. However, bulk materials give rise to low-dimensional electronic structures when bonding is highly anisotropic. Layered Zintl phases are excellent candidates for investigation due to their directional bonding, structural variety, and tunability. However, the complexity of the structure and composition of many layered Zintl phases poses a challenge for producing phase-pure bulk samples to characterize. Eu<sub>11</sub>Zn<sub>4</sub>Sn<sub>2</sub>As<sub>12</sub> is a layered Zintl phase of significant complexity that is of interest for its magnetic, electronic, and thermoelectric properties. To prepare phase-pure Eu<sub>11-<i>x</i></sub>Na<sub><i>x</i></sub>Zn<sub>4</sub>Sn<sub>2</sub>As<sub>12</sub>, a binary EuAs phase was employed as a precursor, along with NaH. Experimental measurements reveal low thermal conductivity and a high Seebeck coefficient, while theoretical electronic structure calculations reveal a transition from a 3D to 2D electronic structure with increasing carrier concentration. Simulated thermoelectric properties also indicate anisotropic transport, and thermoelectric property measurements confirm the nonparabolicity of the relevant bands near the Fermi energy. Thermoelectric efficiency is known to improve as the dimensionality of the electronic structure is decreased, making this a promising material for further optimization and opening the door to further exploitation of layered Zintl phases with low-dimensional electronic structures for thermoelectric applications. Thermoelectric effect ; Zintl phase ; Materials science ; Seebeck coefficient ; Electronic structure ; Thermoelectric materials ; Anisotropy ; Condensed matter physics ; Doping ; Phase (matter) ; Fermi level ; Thermal conductivity ; Chemical physics ; Crystal structure ; Crystallography ; Optoelectronics ; Thermodynamics ; Chemistry ; Electron ; Composite material ; Physics Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena ; Physics of Superconductivity and Magnetism
Authors: Christopher M. A. Brett | Ana Maria Oliveira‐Brett
Source: Journal of Solid State Electrochemistry (article, 2023-09-09)
Field: Chemistry — Electrochemistry

An integrated perspective of electrochemistry teaching in science and technology Abstract A perspective on the teaching of electrochemistry for science and engineering students is discussed followed by the elements and components of a wide-ranging course that can be adapted to the needs of each science and/or engineering students and, indeed, the scientific community and society at large. For all, there is a pressing need to be able to reflect critically on the knowledge gained, so that in their future careers they are able to take scientific, political and economic decisions involving different aspects of electrochemistry in the best way, particularly regarding energy, materials, health, foods and environment. Perspective (graphical) ; Engineering ethics ; Science and engineering ; Electrochemistry ; Politics ; Nanotechnology ; Engineering physics ; Computer science ; Chemistry ; Engineering ; Political science ; Materials science Electrochemical Analysis and Applications ; Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Carol Hua | Timothy U. Connell
Source: Australian Journal of Chemistry (article, 2023-09-19)
Field: Chemistry — Inorganic Chemistry

Controlling emission energy in metal–organic frameworks featuring cyclometalated iridium(III) linkers Efficient solid-state luminescent materials are critical components in varied optoelectronic devices. Here, we report three metal–organic frameworks combining calcium(II) with heteroleptic iridium(III) metalloligands containing the same 1,2-diimine ancillary ligand but different cyclometalating ligands. The synthesised frameworks exhibit similar supramolecular structure but different emission properties depending on the cyclometalating ligand. Binding calcium(II) to the metalloligands further affects framework emission depending on the relative contribution of triplet charge transfer (3MLLCT) or ligand-centred (3LC) transitions to the emissive excited state. Iridium ; Supramolecular chemistry ; Chemistry ; Diimine ; Ligand (biochemistry) ; Excited state ; Photochemistry ; Metal-organic framework ; Metal ; Luminescence ; Crystal structure ; Physical chemistry ; Catalysis ; Crystallography ; Materials science ; Organic chemistry ; Optoelectronics Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes
Authors: Almudena del Campo-Balguerías | Blanca Parra‐Cadenas | Cristina Nieto‐Jiménez | Iván Bravo | Consuelo Ripoll | Elisa Poyatos‐Racionero | Paweł Gancarski | Fernando Carrillo‐Hermosilla | Carlos Alonso‐Moreno | Alberto Ocaña
Source: International Journal of Molecular Sciences (article, 2023-09-07)
Field: Chemistry — Organic Chemistry

Guanylation Reactions for the Rational Design of Cancer Therapeutic Agents The modular synthesis of the guanidine core by guanylation reactions using commercially available ZnEt<sub>2</sub> as a catalyst has been exploited as a tool for the rapid development of antitumoral guanidine candidates. Therefore, a series of phenyl-guanidines were straightforwardly obtained in very high yields. From the in vitro assessment of the antitumoral activity of such structurally diverse guanidines, the guanidine termed <i>ACB3</i> has been identified as the lead compound of the series. Several biological assays, an estimation of AMDE values, and an uptake study using Fluorescence Lifetime Imaging Microscopy were conducted to gain insight into the mechanism of action. Cell death apoptosis, induction of cell cycle arrest, and reduction in cell adhesion and colony formation have been demonstrated for the lead compound in the series. In this work, and as a proof of concept, we discuss the potential of the catalytic guanylation reactions for high-throughput testing and the rational design of guanidine-based cancer therapeutic agents. Guanidine ; Rational design ; Chemistry ; Combinatorial chemistry ; In vitro ; Drug design ; Apoptosis ; Biochemistry ; Nanotechnology ; Materials science Click Chemistry and Applications ; Chemical Synthesis and Analysis ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Lei Zhao | Dong Zhang | Xin Wang | Yang Li | Zihan Li | Hua Wei | Boxuan Yao | Gongtao Ding | Zifan Wang
Source: Molecules (article, 2023-08-07)
Field: Materials Science — Materials Chemistry

Large-Scale Synthesis of Tunable Fluorescent Carbon Dots Powder for Light-Emitting Diodes and Fingerprint Identification The emergence and fast development of carbon dots (CDs) provide an unprecedented opportunity for applications in the field of photoelectricity, but their practicability still suffers from complicated synthesis procedures and the substrate dependence of solid-state fluorescence. In this study, we design a unique microwave-assisted solid-phase synthesis route for preparing tunable fluorescent CD powders with yellow, orange, and red fluorescence (Y-CDs, O-CDs, R-CDs) by simply adjusting the mass ratio of reactants, a method which is suitable for the large-scale synthesis of CDs. The Y-/O-/R-CDs were systematically characterized using physics and spectroscopy techniques. Based on the perfect solid-state fluorescence performance of the proposed fluorescent CD powders, the Y-/O-/R-CDs were successfully applied for the construction of multi-color and white light-emitting diode devices at low cost. Furthermore, the Y-CDs displayed much higher yield and luminous efficiency than the O-CDs and R-CDs and were further used for fingerprint identification on the surfaces of glass sheets and tinfoil. In addition, the R-CD aqueous solution fluorescence is sensitive to pH, suggesting its use as a pH indicator for monitoring intracellular pH fluctuations. The proposed series of fluorescent powders composed of CDs may herald a new era in the application of optical components and criminal investigation fields. Fluorescence ; Materials science ; Carbon fibers ; Light-emitting diode ; Diode ; Aqueous solution ; Analytical Chemistry (journal) ; Nanotechnology ; Photochemistry ; Optoelectronics ; Chemistry ; Optics ; Chromatography ; Physics ; Organic chemistry Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Quantum Dots Synthesis And Properties
Authors: Zeyu Gong | Linjing Tong | Junhui Wang | Siming Huang | Guosheng Chen | Gangfeng Ouyang
Source: ChemPlusChem (article, 2023-08-25)
Field: Materials Science — Materials Chemistry

Photonanozyme with Light Mediated Activity Since the discovery that Fe<sub>3</sub> O<sub>4</sub> nanoparticle has intrinsic natural peroxidase-like activity by Yan et al in 2007, mimicking native enzymes via nano-engineering (named as nanozyme) pays a new avenue to bypass the fragility and recyclability of natural enzymes and thus expedites the biocatalysis in multidisciplinary applications. In addition, the high programmability and structural stability attributes of nanozyme afford the ease of coupling with electromagnetic waves of different energies, providing great opportunities to construct photo-responsive nanozyme under user-defined electromagnetic waves, which is known as photo-nanozyme. In this concept, we aim to providing a summary of how electromagnetic waves with varying wavelengths can serve as external stimuli to induce or enhance the biocatalytic performance of photo-nanozymes, thereby offering fascinating functions that cannot be achieved by pristine nanozyme. Nanotechnology ; Electromagnetic radiation ; Biocatalysis ; Biochemical engineering ; Coupling (piping) ; Computer science ; Chemistry ; Materials science ; Physics ; Engineering ; Catalysis ; Optics ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Ruizhe Xu
Source: Highlights in Science Engineering and Technology (article, 2023-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Applications and Research Progress of GaN As a typical wide bandgap semiconductor material, GaN has the advantages of high temperature resistance, high breakdown resistance voltage and high electron migration rate, and GaN growth technology is very critical to give full play to the above advantages of GaN and ensure material reliability. This paper first introduces the development process of semiconductor materials, and introduces the advantage intervals of GaN compared with other semiconductor materials, and then introduces several different growth methods commonly used by GaN, and discusses the possible shortcomings of the current research. Based on the review analysis, this paper proposes the problems that need to be solved urgently in the future GaN growth method and the research prospects. Semiconductor ; Reliability (semiconductor) ; Engineering physics ; Materials science ; Wide-bandgap semiconductor ; Gallium nitride ; Semiconductor materials ; Computer science ; Optoelectronics ; Nanotechnology ; Reliability engineering ; Electronic engineering ; Engineering ; Physics ; Power (physics) Ga2O3 and related materials ; GaN-based semiconductor devices and materials ; ZnO doping and properties
Authors: Qiushi Jing | Junjiang Liu | Huanming Wang | Yanli Wang | Honglei Xue | Shan Ren | Wenjing Wang | Xiaoyan Zhang | Zhiwei Xu | Wangyang Fu
Source: Small (article, 2023-12-17)
Field: Materials Science — Materials Chemistry

Ultrasensitive Biochemical Sensing Platform Enabled by Directly Grown Graphene on Insulator To fabricate label-free and rapid-resulting semiconducting biosensor devices incorporating graphene, it is pertinent to directly grow uniform graphene films on technologically important dielectric and semiconducting substrates. However, it has long been intuitively believed that the nonideal disordered structures formed during direct growth, and the resulted inferior electrical properties will inevitably lead to deteriorated sensing performance. Here, graphene biosensor chips are constructed based on direct plasma-enhanced chemical vapor deposition (PECVD) grown graphene on a 4-inch silicon wafer with excellent film uniformity and high yield. To surprise, optimal operations of graphene biosensors permit ultrasensitive detection of SARS-CoV-2 virus nucleocapsid protein with dilutions down to sub-femtomolar concentrations. Such impressive limit of detection (LOD) is comparable to or even outperforms that of the state-of-the-art biosensor devices based on high-quality graphene. Further noise spectral characterizations and analysis confirms that the LOD is limited by molecular diffusion and/or known interference signals such as drift and instability of the sensors, rather than the electrical merits of the graphene devices along. Hence, result sheds light on processing directly grown PECVD graphene into high-performance sensor devices with important economic benefits and social significance. Graphene ; Materials science ; Biosensor ; Nanotechnology ; Plasma-enhanced chemical vapor deposition ; Wafer ; Chemical vapor deposition ; Optoelectronics Graphene research and applications ; Advanced biosensing and bioanalysis techniques ; SARS-CoV-2 detection and testing
Authors: Aleksandra Bartkowska | Adam Benedict Turner | Andreu Blanquer | Aliona Nicolenco | Margarita Trobos | Carme Nogués | Eva Pellicer | Jordi Sort
Source: Surface and Coatings Technology (article, 2023-08-03)
Field: Materials Science — Materials Chemistry

Accelerated biodegradation of FeMn porous alloy coated with ZnO: Effect on cytocompatibility and antibiofilm properties Materials science ; Microstructure ; Biodegradation ; Alloy ; Coating ; Degradation (telecommunications) ; Chemical engineering ; Biofilm ; Porosity ; Metallurgy ; Composite material ; Chemistry ; Bacteria ; Organic chemistry Corrosion Behavior and Inhibition ; Orthopaedic implants and arthroplasty ; Magnesium Alloys: Properties and Applications