jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Heba A. S. El‐Nashar | Abd‐Allah M. Ali | Yasmeen H. Salem
Source: Chemistry & Biodiversity (review, 2023-10-25)
Field: Chemistry — Inorganic Chemistry

Genus <i>Pimenta</i>: An Updated Comprehensive Review on Botany, Distribution, Ethnopharmacology, Phytochemistry and Biological Approaches Pimenta is a genus of flowering plants belonging to family Myrtaceae, native to the West Indies, Mexico, and South America. Numerous traditional uses were reported as anti-inflammatory, analgesic, antipyretic, sedative, diuretic, and sexual stimulant. This article aims to provide a comprehensive overview of the botany, traditional uses, phytochemical profile, and biological activities of genus Pimenta for future exploration of plant-based drugs and therapeutic approaches. The data were collected (up to date as of October 1, 2023) from several databases such as Web of Science, google scholar, science direct, Pubmed and Proquest. Pimenta species were reported to include various classes of phytochemicals like tannins, saponins, flavonoids, phenylpropanoids, monoterpenes, sesquiterpenes and essential oils. Quercetin glycosides and eugenol derivatives were the predominant compounds of this genus. Several biological activities have been reported such as antihypertensive, antioxidant, antimicrobial, antiviral, histidine decarboxylase inhibition, hypoglycemic, anticancer, anti-inflammatory, analgesic, antipyretic, acaricidal, anxiolytic, anti-depressant and anti-estrogenic. Several scientific reports have been published on various isolated phytochemicals and pharmacological properties of Pimenta species that confirm its ethnobotanical and traditional history. However, in vivo studies on different extracts and their phytoconstituents, alongside mechanistic analysis deserve more attention for drug researchers to provide better guidance to utilize Pimenta plants as medicinal resources for herbal formulations in different approaches. Phytochemistry ; Phytochemical ; Traditional medicine ; Ethnobotany ; Genus ; Medicinal plants ; Chemistry ; Biology ; Medicine ; Botany Coconut Research and Applications ; Psidium guajava Extracts and Applications ; Essential Oils and Antimicrobial Activity
Authors: Fang-Xin Wang | Yun‐Zhi Tang | Yu‐Hui Tan | Yi-Ran Zhao | Jiaying Wang | Yu-Kong Li | Hao Zhang | Ting‐Ting Ying | Ming‐Yang Wan
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A multifunctional molecular ferroelectric with a high Curie temperature and electrical–thermal double-switch coexistence: (C<sub>8</sub>H<sub>14</sub>NO)[FeCl<sub>4</sub>] We report a new multifunctional organic-inorganic hybrid ferroelectric (C 8 H 14 NO)[FeCl 4 ]. It has a high Curie temperature and clear ferroelectric domains. Curie temperature ; Ferroelectricity ; Curie ; Materials science ; Thermal ; Condensed matter physics ; Optoelectronics ; Ferromagnetism ; Thermodynamics ; Dielectric ; Physics Solid-state spectroscopy and crystallography ; Nonlinear Optical Materials Research ; Perovskite Materials and Applications
Authors: Lei Tang | Yuanjiu Xiao | Feng Wu | Jin‐Lan Zhou | Tongtong Xu | Jian‐Jun Feng
Source: Angewandte Chemie (article, 2023-10-12)
Field: Chemistry — Organic Chemistry

Silver‐Catalyzed Dearomative [2π+2σ] Cycloadditions of Indoles with Bicyclobutanes: Access to Indoline Fused Bicyclo[2.1.1]hexanes** Abstract Bicyclo[2.1.1]hexanes (BCHs) are becoming ever more important in drug design and development as bridged scaffolds that provide underexplored chemical space, but are difficult to access. Here a silver‐catalyzed dearomative [2π+2σ] cycloaddition strategy for the synthesis of indoline fused BCHs from N ‐unprotected indoles and bicyclobutane precursors is described. The strain‐release dearomative cycloaddition operates under mild conditions, tolerating a wide range of functional groups. It is capable of forming BCHs with up to four contiguous quaternary carbon centers, achieving yields of up to 99 %. In addition, a scale‐up experiment and the synthetic transformations of the cycloadducts further highlighted the synthetic utility. Indoline ; Cycloaddition ; Bicyclic molecule ; Catalysis ; Chemistry ; Combinatorial chemistry ; Chemical space ; Organic chemistry ; Drug discovery Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms ; Oxidative Organic Chemistry Reactions
Authors: Hui Ye | Qiongzhen Liu | Xiao Xu | Mengya Song | Ying Lü | Liyan Yang | Wen Wang | Yuedan Wang | Mufang Li | Dong Wang
Source: Polymers (article, 2023-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Construction Strategy for Flexible and Breathable SiO2/Al/NFs/PET Composite Fabrics with Dual Shielding against Microwave and Infrared–Thermal Radiations for Wearable Protective Clothing Microwave and infrared-thermal radiation-compatible shielding fabrics represent an important direction in the development of wearable protective fabrics. Nevertheless, effectively and conveniently integrating compatible shielding functions into fabrics while maintaining breathability and moisture permeability remains a significant challenge. Here, we take hydrophilic PVA-<i>co</i>-PE nanofibrous film-coated PET fabric (NFs/PET) as a flexible substrate and deposit a dielectric/conductive (SiO<sub>2</sub>/Al) bilayer film via magnetron sputtering. This strategy endows the fabric surface with high electrical conductivity, nanoscale roughness comparable to visible and infrared waves, and a dielectric-metal contact interface possessing localized plasmon resonance and Mie scattering effects. The results demonstrate that the optimized SiO<sub>2</sub>/Al/NFs/PET composite conductive fabric (referred to as S4-1) possesses favorable X-band electromagnetic interference (EMI) shielding effectiveness (50 dB) as well as excellent long-wave infrared (LWIR) shielding or IR stealth performance (IR emissivity of 0.60). Notably, the S4-1 fabric has a cooling effect of about 12.4 °C for a heat source (80 °C) and an insulating effect of about 17.2 °C for a cold source (-20 °C), showing excellent shielding capability for heat conduction and heat radiations. Moreover, the moisture permeability of the S4-1 fabric is about 300 g/(m<sup>2</sup>·h), which is better than the requirement concerning moisture permeability for wearable fabrics (≥2500-5000 g/(m<sup>2</sup>·24 h)), indicating excellent heat and moisture comfort. In short, our fabrics have lightweight, thin, moisture-permeable and excellent shielding performance, which provides novel ideas for the development of wearable multi-band shielding fabrics applied to complex electromagnetic environments. Electromagnetic shielding ; Materials science ; Clothing ; Microwave ; Wearable computer ; Composite number ; Composite material ; Infrared ; Optoelectronics ; Thermal ; Computer science ; Embedded system ; Optics ; Telecommunications ; Physics Electromagnetic wave absorption materials ; Material Properties and Applications ; Thermal Radiation and Cooling Technologies
Authors: Valerio Giuso | Christophe Gourlaouen | Mathias Delporte--Pébay | Thomas Groizard | Nicolas Vanthuyne | Jeanne Crassous | Chantal Daniel | Matteo Mauro
Source: Physical Chemistry Chemical Physics (article, 2023-11-14)
Field: Chemistry — Organic Chemistry

Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(<scp>i</scp>) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters The design of enantiomerically pure circularly polarized luminescent (CPL) emitters would enormously benefit from the accurate and in-depth interpretation of the chiroptical properties by means of jointly (chiroptical) photophysical measurements and state-of-the-art theoretical investigation. Herein, computed and experimental (chiro-)optical properties of a series of eight enantiopure phosphorescent rhenium(I) tricarbonyl complexes are systematically compared in terms of electronic circular dichroism (ECD) and CPL. The compounds have general formula <i>fac</i>-[ReX(CO)<sub>3</sub>(N^C<sub>NHC</sub>)], where N^C<sub>NHC</sub> is a pyridyl benzannulated N-heterocyclic carbene deriving from a (substituted) 2-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridin-2-ium proligand and X = Cl, Br and I, and display structured red phosphorescence with long-lived (<i>τ</i> = 7.0-19.1 μs) excited-state lifetime and dissymmetry factors |<i>g</i><sub>Lum</sub>| up to 4 × 10<sup>-3</sup>. The mixing of the character of the lowest-lying emitting triplet excited state is finely modulated between ligand centred (<sup>3</sup>LC), metal-to-ligand charge transfer (<sup>3</sup>MLCT) and halogen-to-ligand charge transfer (<sup>3</sup>XLCT) by the nature of the ancillary halogen and the chromophoric N^C<sub>NHC</sub> ligand. The study unravels the effect exerted by the nature of the excited state onto the ECD and CPL activity and will help to pave the way to construct efficient CPL emitters by chemical design. Rhenium ; Luminescence ; Carbene ; Tris ; Halide ; Chemistry ; Circular polarization ; Photochemistry ; Stereochemistry ; Crystallography ; Materials science ; Optoelectronics ; Organic chemistry ; Physics ; Optics ; Catalysis ; Biochemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Synthesis and Properties of Aromatic Compounds
Authors: Haichao Gong | Qunbo Fan | Hongmei Zhang | Xingwang Cheng | Wenqiang Xie | Kai Chen | Lin Yang | Junjie Zhang | Bingqiang Wei | Shun Xu
Source: Rare Metals (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

Data‐driven mapping‐relationship mining between hardness and mechanical properties of dual‐phase titanium alloys via random forest and statistical analysis Abstract In order to accelerate the research on the property optimization of titanium alloy based on high‐throughput methods, it is necessary to reveal the relationship between hardness and other mechanical properties which is still unclear. In this work, taking Ti20C alloy as research object, almost all the microstructure of dual‐phase titanium alloys were covered by traversing over 100 heat treatment schemes. Then, massive experiments including microstructure characterization and performance test were conducted, obtaining 51,590 pieces of microstructure data and 3591 pieces of mechanical property data. Subsequently, based on large‐scale data‐driven technology, the quantitative mapping relationship between hardness and other mechanical properties was deeply discussed. The results of random forest models showed that the correlation between hardness ( H ) and Charpy impact energy ( A k ) (or elongation, A ) was hardly dependent on the microstructure types, while the relationship between H and tensile strength ( R m ) (or yield strength, R p0.2 ) was highly dependent on microstructure types. Specifically, combined with statistical analysis, it was found that the relationship between H and A k (or A ) were negatively linear. Interestingly, the relationship between H and strength was positively linear for equiaxed microstructure, and strength was linked to d −1/2 ( d , equivalent circle diameter) of α‐grains in the form of classical Hall–Petch formula; but for other microstructures, the relationships were quadratic. Furthermore, the above rules were nearly the same in the rolling direction and transverse direction. Finally, a “four‐quadrant partition map” between H and R p0.2 / R m was established as a versatile material‐screening tool, which can provide guidance for on‐demand selection of titanium alloys. Microstructure ; Materials science ; Ultimate tensile strength ; Charpy impact test ; Titanium alloy ; Alloy ; Equiaxed crystals ; Phase (matter) ; Composite material ; Physics Titanium Alloys Microstructure and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Additive Manufacturing Materials and Processes
Authors: Varun Ranade | Sanjeev Gautam | Keun Hwa Chae
Source: Journal of Magnetism and Magnetic Materials (article, 2023-09-04)
Field: Materials Science — Materials Chemistry

Magnetism in carbon-based fiber materials Spintronics ; Magnetism ; Materials science ; Nanotechnology ; Ferromagnetism ; Carbon nanotube ; Condensed matter physics ; Physics Graphene research and applications ; Conducting polymers and applications ; Supercapacitor Materials and Fabrication
Authors: Syed Naseer Ahmed | M Bhargava | Sai Srinadh K.V.
Source: Intelligent Systems with Applications (article, 2023-07-16)
Field: Materials Science — Materials Chemistry

Material selection using knowledge-based expert system for racing bicycle forks Materials today provide enormous prospects for innovation. However, progress is only possible if a mechanism for making a sensible choice from the materials exists. When choosing a material for a component, one should start with the full menu of materials as an option. When selecting a material for an engineering component, there is usually more than one option. However, the final choice will be a balance between the materials based on the benefits and drawbacks they provide. This paper focuses on material selection for racing bicycle forks utilizing knowledge-based expert systems based on design requirements. Knowledge-based expert systems are computer methods replicating human problem-solving through artificial intelligence to arrive at the best decisive action. A database of 67 materials with its own set of attributes was created. The material index and shape factor were evaluated for all the materials in the database based on the critical selection factors of mass and section shape. Material selection is determined by considering the material index, shape factor, and coupling various design requirements by framing simple IF-THEN rules using the python interface and Jupyter Notebook. According to this method, the final suitable materials for selecting racing bicycle forks are Aluminium alloys and Carbon Fiber Reinforced Plastics (CFRP). As the application demands lower weight by compromising on the cost, Carbon Fiber Reinforced Plastic (CFRP) is the most preferred choice for material selection of racing bicycle forks. Material selection ; Component (thermodynamics) ; Computer science ; Expert system ; Framing (construction) ; Selection (genetic algorithm) ; Material flow ; Engineering ; Artificial intelligence ; Structural engineering ; Materials science Material Selection and Properties ; Manufacturing Process and Optimization ; Design Education and Practice
Authors: Hesham Alhumade | A.G. Olabi | Hegazy Rezk | Pragati A. Shinde | Mohammad Ali Abdelkareem
Source: Ain Shams Engineering Journal (article, 2023-03-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Marine predators optimization and ANFIS as an effective tools for maximization of specific capacity of G-NiO electrode for electrochemical energy storage In this work, the best operating parameters of NiO electrodeposition process have been identified using artificial intelligence and metaheuristics. The objective is maximizing of specific capacity of G-NiO electrodes for usage in electrochemical energy storage devices. The proposed strategy integrates ANFIS modelling and marine predators optimization (MPA). The study focuses on three operation parameters: deposition potential and time of the G-NiO and the concentration of the electrolyte, to maximize the specific capacity of G-NiO. Based on measured data, ANFIS model is created to simulate the electrodeposition process. Next, using MPA, the best values of deposition potential and time of the G-NiO and the concentration of the electrolyte are estimated. To confirm the advantage of the adopted strategy, the response surface methodology was utilized to check the findings. The integration between ANFIS and MPA succeeded in improving the specific capacity of G-NiO electrode by 12.7% compared to the response surface methodology. Non-blocking I/O ; Electrode ; Response surface methodology ; Materials science ; Electrolyte ; Deposition (geology) ; Adaptive neuro fuzzy inference system ; Specific energy ; Energy storage ; Process engineering ; Chemical engineering ; Computer science ; Chemistry ; Engineering ; Machine learning ; Artificial intelligence ; Fuzzy logic ; Thermodynamics ; Physics Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Transition Metal Oxide Nanomaterials
Authors: Yi Shi | Weimin Zhong | Xin Peng | Minglei Yang | Wei Du
Source: Chemical Engineering Science (article, 2023-11-10)
Field: Chemistry — Analytical Chemistry

Interpretable reconstruction of naphtha components using property-based extreme gradient boosting and compositional-weighted Shapley additive explanation values Property (philosophy) ; Estimator ; Algorithm ; Computer science ; Biological system ; Mathematical optimization ; Mathematics ; Applied mathematics ; Statistics Petroleum Processing and Analysis ; Machine Learning in Materials Science ; Fault Detection and Control Systems
Authors: Jie Wang | Tiecheng Luo | Yi-cong He | Gang Wang
Source: Journal of Crystal Growth (article, 2023-06-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemical reaction-mass transport model of Ga2O3 grown by TEGa in MOCVD and an intelligent system Metalorganic vapour phase epitaxy ; Chemical vapor deposition ; Gallium ; Chemistry ; Volumetric flow rate ; Reaction rate ; Chemical reaction ; Materials science ; Nanotechnology ; Mechanics ; Layer (electronics) ; Physics ; Organic chemistry Ga2O3 and related materials ; ZnO doping and properties ; GaN-based semiconductor devices and materials
Authors: Yingchao Yan | Yang Zhao | Huifeng Yao | Jie Feng | Liang Li | Weijie Han | Xiaohe Xu | Chengtao Pu | Chengdong Zang | Lingfeng Chen | Yuanyuan Li | Haichun Liu | Tao Lu | Yadong Chen | Yanmin Zhang
Source: Journal of Chemical Information and Modeling (article, 2023-09-19)
Field: Materials Science — Materials Chemistry

RPBP: Deep Retrosynthesis Reaction Prediction Based on Byproducts Retrosynthesis prediction is crucial in organic synthesis and drug discovery, aiding chemists in designing efficient synthetic routes for target molecules. Data-driven deep retrosynthesis prediction has gained importance due to new algorithms and enhanced computing power. Although existing models show certain predictive power on the USPTO-50K benchmark data set, no one considers the effects of byproducts during the prediction process, which may be due to the lack of byproduct information in the benchmark data set. Here, we propose a novel two-stage retrosynthesis reaction prediction framework based on byproducts called RPBP. First, RPBP predicts the byproduct involved in the reaction based on the product molecule. Then, it handles an end-to-end prediction problem based on the prediction of reactants by product and byproduct. Unlike other methods that first identify the potential reaction center and then predict reactant molecules, RPBP considers additional information from byproducts, such as reaction reagents, conditions, and sites. Interestingly, adding byproducts reduces model learning complexity in natural language processing (NLP). Our RPBP model achieves 54.7% and 66.6% top-1 retrosynthesis prediction accuracy when the reaction class is unknown and known, respectively. It outperforms existing methods for known-class reactions, thanks to the rich chemical information in byproducts. The prediction of four kinase drugs from the literature demonstrates the model's practicality and potential to accelerate drug discovery. Retrosynthetic analysis ; Benchmark (surveying) ; Set (abstract data type) ; Computer science ; Artificial intelligence ; Process (computing) ; Cheminformatics ; Class (philosophy) ; Data mining ; Training set ; Machine learning ; Data set ; Chemistry Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Lena Marie Funke | Alicia Lund | Hao Zhuang | Jeffrey A. Reimer
Source: Applied Magnetic Resonance (article, 2023-10-05)
Field: Chemistry — Inorganic Chemistry

Metal–Organic Frameworks: Challenges Addressed via Magnetic Resonance Spectroscopy Abstract Magnetic resonance spectroscopies occupy a premier position within the chemical sciences by revealing structure and dynamics in molecules and solids associated with photosynthesis, enzymology, Alzheimer proteins, pharmaceuticals, catalysts, polymers, and electronic materials. Here, we review the recent literature contributions of NMR and EPR spectroscopy towards the study of metal–organic frameworks from 2017 to mid-2022. We organize the review around what we perceive to be the intellectual challenges in MOF research: structure, dynamics, synthesis, properties, and function. Electron paramagnetic resonance ; Spectroscopy ; Solid-state physics ; Nuclear magnetic resonance spectroscopy ; Nanotechnology ; Polymer ; Molecule ; Chemistry ; Chemical physics ; Materials science ; Organic chemistry ; Nuclear magnetic resonance ; Physics ; Condensed matter physics Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Metal complexes synthesis and properties
Authors: Maria Benelmekki | Jeong‐Hwan Kim
Source: Molecules (review, 2023-01-19)
Field: Materials Science — Materials Chemistry

Stimulus-Responsive Ultrathin Films for Bioapplications: A Concise Review The term "nanosheets" has been coined recently to describe supported and free-standing "ultrathin film" materials, with thicknesses ranging from a single atomic layer to a few tens of nanometers. Owing to their physicochemical properties and their large surface area with abundant accessible active sites, nanosheets (NSHs) of inorganic materials such as Au, amorphous carbon, graphene, and boron nitride (BN) are considered ideal building blocks or scaffolds for a wide range of applications encompassing electronic and optical devices, membranes, drug delivery systems, and multimodal contrast agents, among others. A wide variety of synthetic methods are employed for the manufacturing of these NSHs, and they can be categorized into (1) top-down approaches involving exfoliation of layered materials, or (2) bottom-up approaches where crystal growth of nanocomposites takes place in a liquid or gas phase. Of note, polymer template liquid exfoliation (PTLE) methods are the most suitable as they lead to the fabrication of high-performance and stable hybrid NSHs and NSH composites with the appropriate quality, solubility, and properties. Moreover, PTLE methods allow for the production of stimulus-responsive NSHs, whose response is commonly driven by a favorable growth in the appropriate polymer chains onto one side of the NSHs, resulting in the ability of the NSHs to roll up to form nanoscrolls (NSCs), i.e., open tubular structures with tunable interlayer gaps between their walls. On the other hand, this review gives insight into the potential of the stimulus-responsive nanostructures for biosensing and controlled drug release systems, illustrating the last advances in the PTLE methods of synthesis of these nanostructures and their applications. Nanotechnology ; Materials science ; Graphene ; Boron nitride ; Polymer ; Fabrication ; Drug delivery ; Exfoliation joint ; Nanometre ; Soft materials ; Biosensor ; Nanostructure ; Composite material Graphene research and applications ; Polymer Surface Interaction Studies ; Advanced Sensor and Energy Harvesting Materials