jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Muhammad Kashif Ali | Saher Javaid | Haseeb Afzal | Imran Zafar | Kompal Fayyaz | Qurat ul Ain | Mohd Ashraf Rather | Md. Jamal Hossain | Summya Rashid | Khalid Ali Khan | Rohit Sharma
Source: Environmental Research (review, 2023-06-07)
Field: Materials Science — Materials Chemistry

Exploring the multifunctional roles of quantum dots for unlocking the future of biology and medicine Nanotechnology ; Data science ; Big data ; Computer science ; Drug discovery ; Quantum dot ; Risk analysis (engineering) ; Biology ; Bioinformatics ; Medicine ; Materials science ; Data mining Quantum Dots Synthesis And Properties ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Vinod Goyal | Dolly Rani | Ritika Arora | Shweta Mehrotra | Chaoyi Deng | Yi Wang
Source: Plants (review, 2023-11-01)
Field: Materials Science — Materials Chemistry

Unlocking the Potential of Nano-Enabled Precision Agriculture for Efficient and Sustainable Farming Nanotechnology has attracted remarkable attention due to its unique features and potential uses in multiple domains. Nanotechnology is a novel strategy to boost production from agriculture along with superior efficiency, ecological security, biological safety, and monetary security. Modern farming processes increasingly rely on environmentally sustainable techniques, providing substitutes for conventional fertilizers and pesticides. The drawbacks inherent in traditional agriculture can be addressed with the implementation of nanotechnology. Nanotechnology can uplift the global economy, so it becomes essential to explore the application of nanoparticles in agriculture. In-depth descriptions of the microbial synthesis of nanoparticles, the site and mode of action of nanoparticles in living cells and plants, the synthesis of nano-fertilizers and their effects on nutrient enhancement, the alleviation of abiotic stresses and plant diseases, and the interplay of nanoparticles with the metabolic processes of both plants and microbes are featured in this review. The antimicrobial activity, ROS-induced toxicity to cells, genetic damage, and growth promotion of plants are among the most often described mechanisms of operation of nanoparticles. The size, shape, and dosage of nanoparticles determine their ability to respond. Nevertheless, the mode of action of nano-enabled agri-chemicals has not been fully elucidated. The information provided in our review paper serves as an essential viewpoint when assessing the constraints and potential applications of employing nanomaterials in place of traditional fertilizers. Agriculture ; Nanotechnology ; Sustainable agriculture ; Biochemical engineering ; Action (physics) ; Biotechnology ; Computer science ; Risk analysis (engineering) ; Business ; Engineering ; Ecology ; Materials science ; Biology ; Physics Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Microplastics and Plastic Pollution
Authors: Bi‐Fan Guo | Ye‐Jun Wang | Zhang‐Hao Qu | Fan Yang | Yu‐Qing Qin | Yang Li | Guodong Zhang | Jiefeng Gao | Yongqian Shi | Pingan Song | Long‐Cheng Tang
Source: Small (article, 2023-11-21)
Field: Chemistry — Spectroscopy

Hydrosilylation Adducts to Produce Wide‐Temperature Flexible Polysiloxane Aerogel under Ambient Temperature and Pressure Drying Despite incorporation of organic groups into silica-based aerogels to enhance their mechanical flexibility, the wide temperature reliability of the modified silicone aerogel is inevitably degraded. Therefore, facile synthesis of soft silicone aerogels with wide-temperature stability remains challenging. Herein, novel silicone aerogels containing a high content of Si are reported by using polydimethylvinylsiloxane (PDMVS), a hydrosilylation adduct with water-repellent groups, as a "flexible chain segment" embedded within the aerogel network. The poly(2-dimethoxymethylsilyl)ethylmethylvinylsiloxane (PDEMSEMVS) aerogel is fabricated through a cost-effective ambient temperature/pressure drying process. The optimized aerogel exhibits exceptional performance, such as ultra-low density (50 mg cm<sup>-3</sup>), wide-temperature mechanical flexibility, and super-hydrophobicity, in comparison to the previous polysiloxane aerogels. A significant reduction in the density of these aerogels is achieved while maintaining a high crosslinking density by synthesizing gel networks with well-defined macromolecules through hydrolytic polycondensation crosslinking of PDEMSEMVS. Notably, the pore/nanoparticle size of aerogels can be fine-tuned by optimizing the gel solvent type. The as-prepared silicone aerogels demonstrate selective absorption, efficient oil-water separation, and excellent thermal insulation properties, showing promising applications in oil/water separation and thermal protection. Hydrosilylation ; Aerogel ; Materials science ; Ambient pressure ; Composite material ; Chemical engineering ; Polymer chemistry ; Organic chemistry ; Catalysis ; Chemistry Aerogels and thermal insulation ; Carbon dioxide utilization in catalysis ; Supercapacitor Materials and Fabrication
Authors: David E. Salazar Marcano | Nada D. Savić | Kilian Declerck | Shorok A. M. Abdelhameed | Tatjana N. Parac‐Vogt
Source: Chemical Society Reviews (review, 2023-11-28)
Field: Materials Science — Materials Chemistry

Reactivity of metal–oxo clusters towards biomolecules: from discrete polyoxometalates to metal–organic frameworks Metal-oxo clusters hold great potential in several fields such as catalysis, materials science, energy storage, medicine, and biotechnology. These nanoclusters of transition metals with oxygen-based ligands have also shown promising reactivity towards several classes of biomolecules, including proteins, nucleic acids, nucleotides, sugars, and lipids. This reactivity can be leveraged to address some of the most pressing challenges we face today, from fighting various diseases, such as cancer and viral infections, to the development of sustainable and environmentally friendly energy sources. For instance, metal-oxo clusters and related materials have been shown to be effective catalysts for biomass conversion into renewable fuels and platform chemicals. Furthermore, their reactivity towards biomolecules has also attracted interest in the development of inorganic drugs and bioanalytical tools. Additionally, the structural versatility of metal-oxo clusters allows for the efficiency and selectivity of the biomolecular reactions they promote to be readily tuned, thereby providing a pathway towards reaction optimization. The properties of the catalyst can also be improved through incorporation into solid supports or by linking metal-oxo clusters together to form Metal-Organic Frameworks (MOFs), which have been demonstrated to be powerful heterogeneous catalysts. Therefore, this review aims to provide a comprehensive and critical analysis of the state of the art on biomolecular transformations promoted by metal-oxo clusters and their applications, with a particular focus on structure-activity relationships. Reactivity (psychology) ; Biomolecule ; Metal ; Chemistry ; Metal-organic framework ; Polyoxometalate ; Nanotechnology ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Catalysis ; Adsorption Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Wilm Pickhardt | Eleonora Siegfried | Sven Fabig | Marisol Fabienne Rappen | Martin Etter | Maximilian Wohlgemuth | Sven Grätz | Lars Borchardt
Source: Angewandte Chemie International Edition (article, 2023-04-05)
Field: Chemistry — Physical and Theoretical Chemistry

The Sonogashira Coupling on Palladium Milling Balls—A new Reaction Pathway in Mechanochemistry Utilizing direct mechanocatalytical conditions, the Sonogashira coupling was successfully performed on the surface of milling tools by using pure Pd and Pd coated steel balls. The optimization of co-catalyst forming additives led to a protocol, which generates quantitative yields under aerobic conditions for various substrates within as little as 90 minutes. Using state-of-the-art spectroscopic, diffractive, as well as in situ methods lead to the identification of a previously unknown and highly reactive complex of the co-catalyst copper. This new complex differs substantially from the known complexes in liquid phase Sonogashira couplings, proving that reaction pathways in mechanochemistry may differ from those in established synthetic procedures. Mechanochemistry ; Sonogashira coupling ; Palladium ; Coupling (piping) ; Materials science ; Chemistry ; Nanotechnology ; Metallurgy ; Catalysis ; Organic chemistry Crystallography and molecular interactions ; X-ray Diffraction in Crystallography ; Bone Tissue Engineering Materials
Authors: Sarasija Das | Sudipto Dey | Sanujit Patra | Arindam Bera | Totan Ghosh | Bibin Prasad | Kapil Dev Sayala | Krishnendu Maji | Anjan Bedi | Sashi Debnath
Source: Biomolecules (article, 2023-11-30)
Field: Materials Science — Materials Chemistry

BODIPY-Based Molecules for Biomedical Applications BODIPY (4,4-difluoro-4-bora-3a,4a-diaza-s-indacene) derivatives have attracted attention as probes in applications like imaging and sensing due to their unique properties like (1) strong absorption and emission in the visible and near-infrared regions of the electromagnetic spectrum, (2) strong fluorescence and (3) supreme photostability. They have also been employed in areas like photodynamic therapy. Over the last decade, BODIPY-based molecules have even emerged as candidates for cancer treatments. Cancer remains a significant health issue world-wide, necessitating a continuing search for novel therapeutic options. BODIPY is a flexible fluorophore with distinct photophysical characteristics and is a fascinating drug development platform. This review provides a comprehensive overview of the most recent breakthroughs in BODIPY-based small molecules for cancer or disease detection and therapy, including their functional potential. BODIPY ; Fluorophore ; Photodynamic therapy ; Nanotechnology ; Fluorescence ; Chemistry ; Photochemistry ; Materials science ; Organic chemistry ; Optics ; Physics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Porphyrin and Phthalocyanine Chemistry
Authors: Eliott Le Du | Jérôme Waser
Source: Chemical Communications (review, 2023-01-01)
Field: Chemistry — Organic Chemistry

Recent progress in alkynylation with hypervalent iodine reagents Although alkynes are one of the smallest functional groups, they are among the most versatile building blocks for organic chemistry, with applications ranging from biochemistry to material sciences. Alkynylation reactions have traditionally relied on the use of acetylenes as nucleophiles. The discovery and development of ethynyl hypervalent iodine reagents have allowed to greatly expand the transfer of alkynes as electrophilic synthons. In this feature article the progress in the field since 2018 will be presented. After a short introduction on alkynylation reactions and hypervalent iodine reagents, the developments in the synthesis of alkynyl hypervalent iodine reagents will be discussed. Their recent use in base-mediated and transition-metal catalyzed alkynylations will be described. Progress in radical-based alkynylations and atom-economical transformations will then be presented. Hypervalent molecule ; Iodine ; Alkynylation ; Reagent ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Organic chemistry ; Materials science ; Catalysis Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods ; Fluorine in Organic Chemistry
Authors: Samet Poyraz | H. Ali Döndaş | Naciye Yaktubay Döndaş | José M. Sansano
Source: Frontiers in Pharmacology (review, 2023-09-06)
Field: Chemistry — Organic Chemistry

Recent insights about pyrrolidine core skeletons in pharmacology To overcome numerous health disorders, heterocyclic structures of synthetic or natural origin are utilized, and notably, the emergence of various side effects of existing drugs used for treatment or the resistance of disease-causing microorganisms renders drugs ineffective. Therefore, the discovery of potential therapeutic agents that utilize different modes of action is of utmost significance to circumvent these constraints. Pyrrolidines, pyrrolidine-alkaloids, and pyrrolidine-based hybrid molecules are present in many natural products and pharmacologically important agents. Their key roles in pharmacotherapy make them a versatile scaffold for designing and developing novel biologically active compounds and drug candidates. This review aims to provide an overview of recent advancements (especially during 2015-2023) in the exploration of pyrrolidine derivatives, emphasizing their significance as fundamental components of the skeletal structure. In contrast to previous reviews that have predominantly focused on a singular biological activity associated with these molecules, this review consolidates findings from various investigations encompassing a wide range of important activities (antimicrobial, antiviral, anticancer, anti-inflammatory, anticonvulsant, cholinesterase inhibition, and carbonic anhydrase inhibition) exhibited by pyrrolidine derivatives. This study is also anticipated to serve as a valuable resource for drug research and development endeavors, offering significant insights and guidance. Pyrrolidine ; Drug discovery ; Drug ; Pharmacology ; Computational biology ; Antimicrobial ; Medicine ; Chemistry ; Combinatorial chemistry ; Biology ; Biochemistry ; Stereochemistry Synthesis and Catalytic Reactions ; Enzyme function and inhibition ; Chemical synthesis and alkaloids
Authors: Massimo Bocus | Ruben Goeminne | Aran Lamaire | Maarten Cools‐Ceuppens | Toon Verstraelen | Véronique Van Speybroeck
Source: Nature Communications (article, 2023-02-23)
Field: Chemistry — Spectroscopy

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics Proton hopping is a key reactive process within zeolite catalysis. However, the accurate determination of its kinetics poses major challenges both for theoreticians and experimentalists. Nuclear quantum effects (NQEs) are known to influence the structure and dynamics of protons, but their rigorous inclusion through the path integral molecular dynamics (PIMD) formalism was so far beyond reach for zeolite catalyzed processes due to the excessive computational cost of evaluating all forces and energies at the Density Functional Theory (DFT) level. Herein, we overcome this limitation by training first a reactive machine learning potential (MLP) that can reproduce with high fidelity the DFT potential energy surface of proton hopping around the first Al coordination sphere in the H-CHA zeolite. The MLP offers an immense computational speedup, enabling us to derive accurate reaction kinetics beyond standard transition state theory for the proton hopping reaction. Overall, more than 0.6 μs of simulation time was needed, which is far beyond reach of any standard DFT approach. NQEs are found to significantly impact the proton hopping kinetics up to ~473 K. Moreover, PIMD simulations with deuterium can be performed without any additional training to compute kinetic isotope effects over a broad range of temperatures. Proton ; Surface hopping ; Molecular dynamics ; Kinetic isotope effect ; Density functional theory ; Path integral formulation ; Reaction dynamics ; Computational chemistry ; Physics ; Quantum ; Chemistry ; Statistical physics ; Deuterium ; Chemical physics ; Quantum mechanics ; Molecule Advanced NMR Techniques and Applications ; Machine Learning in Materials Science ; Zeolite Catalysis and Synthesis
Authors: Guwon Jung | Son Gyo Jung | Jacqueline M. Cole
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Automatic materials characterization from infrared spectra using convolutional neural networks Infrared spectroscopy is a ubiquitous technique used to characterize unknown materials in the form of solids, liquids, or gases by identifying the constituent functional groups of molecules through the analysis of obtained spectra. The conventional method of spectral interpretation demands the expertise of a trained spectroscopist as it is tedious and prone to error, particularly for complex molecules which have poor representation in the literature. Herein, we present a novel method for automatically identifying functional groups in molecules given the corresponding infrared spectra, which requires no recourse to database-searching, rule-based, or peak-matching methods. Our model employs convolutional neural networks that are capable of successfully classifying 37 functional groups which have been trained and tested on 50 936 infrared spectra and 30 611 unique molecules. Our approach demonstrates its practical relevance in the autonomous analytical identification of functional groups in organic molecules from infrared spectra. Characterization (materials science) ; Convolutional neural network ; Infrared ; Infrared spectroscopy ; Computer science ; Artificial intelligence ; Materials science ; Chemistry ; Nanotechnology ; Physics ; Optics ; Organic chemistry Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Azadeh Mokari | Shuxia Guo | Thomas Bocklitz
Source: Molecules (review, 2023-09-30)
Field: Chemistry — Analytical Chemistry

Exploring the Steps of Infrared (IR) Spectral Analysis: Pre-Processing, (Classical) Data Modelling, and Deep Learning Infrared (IR) spectroscopy has greatly improved the ability to study biomedical samples because IR spectroscopy measures how molecules interact with infrared light, providing a measurement of the vibrational states of the molecules. Therefore, the resulting IR spectrum provides a unique vibrational fingerprint of the sample. This characteristic makes IR spectroscopy an invaluable and versatile technology for detecting a wide variety of chemicals and is widely used in biological, chemical, and medical scenarios. These include, but are not limited to, micro-organism identification, clinical diagnosis, and explosive detection. However, IR spectroscopy is susceptible to various interfering factors such as scattering, reflection, and interference, which manifest themselves as baseline, band distortion, and intensity changes in the measured IR spectra. Combined with the absorption information of the molecules of interest, these interferences prevent direct data interpretation based on the Beer-Lambert law. Instead, more advanced data analysis approaches, particularly artificial intelligence (AI)-based algorithms, are required to remove the interfering contributions and, more importantly, to translate the spectral signals into high-level biological/chemical information. This leads to the tasks of spectral pre-processing and data modeling, the main topics of this review. In particular, we will discuss recent developments in both tasks from the perspectives of classical machine learning and deep learning. Infrared ; Computer science ; Deep learning ; Artificial intelligence ; Remote sensing ; Optics ; Physics ; Geology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: H. Mohit | Sanjay Mavinkere Rangappa | Femiana Gapsari | Suchart Siengchin | Hadi M. Marwani | Anish Khan | Abdullah M. Asiri
Source: Journal of Materials Research and Technology (article, 2023-02-24)
Field: Materials Science — Polymers and Plastics

Effect of bio-fibers and inorganic fillers reinforcement on mechanical and thermal characteristics on carbon-kevlar-basalt-innegra fiber bio/ synthetic epoxy hybrid composites The hybridization of plant cellulose fillers in polymeric laminates is applied in different applications because of several benefits. The present investigation deals with the fabrication of four other eight-layer laminates by reinforcing bio fillers (coir, sisal, and hemp), Titanium carbide (TiC) nanoparticles, and ranging the stacking sequence of synthetic fabrics (carbon, Kevlar, Basalt, and Innegra) with bio/synthetic epoxy from wet layup technique. The fabricated laminate's characteristics were appraised by examining density, porosity, water absorption, flexural, impact strength, shore hardness, and thermal stability. It was observed from the experimental outcomes that the 3F8LTSE (Sisal, hemp, coir fillers, 2 layers of Carbon, Kevlar, Basalt, Innegra fabrics, and Titanium carbide reinforced synthetic epoxy) composite exhibited higher mechanical characteristics with a higher flexural strength (312.58 MPa), impact strength (35.13 kJ/m2), and shore D hardness (84.95), and decreased water absorption capacity by justifying its adequate for lightweight structures. The scanning electron microscope displayed the fiber pull out, debonding, and dispersion of fillers within the matrix of the composite. The current study also evaluates the prediction and performance of the artificial neural network (ANN) to model the physical, mechanical and thermal characteristics of bio/synthetic epoxy hybrid composites. However, the ANN model was more precise and proved that it is a primary method to optimize the properties of the fabricated bio/synthetic epoxy laminate. Materials science ; Composite material ; Epoxy ; Flexural strength ; Absorption of water ; SISAL ; Kevlar ; Composite number Natural Fiber Reinforced Composites ; Tribology and Wear Analysis ; Mechanical Behavior of Composites
Authors: Tian Carey | Oran Cassidy | Kevin Synnatschke | Eoin Caffrey | James Garcia | Shixin Liu | Harneet Kaur | Adam G. Kelly | Jose Munuera | Cian Gabbett | Domhnall O’Suilleabhain | Jonathan N. Coleman
Source: ACS Nano (article, 2023-01-31)
Field: Materials Science — Materials Chemistry

High-Mobility Flexible Transistors with Low-Temperature Solution-Processed Tungsten Dichalcogenides The investigation of high-mobility two-dimensional (2D) flakes beyond molybdenum disulfide (MoS<sub>2</sub>) will be necessary to create a library of high-mobility solution-processed networks that conform to substrates and remain functional over thousands of bending cycles. Here we report electrochemical exfoliation of large-aspect-ratio (>100) semiconducting flakes of tungsten diselenide (WSe<sub>2</sub>) and tungsten disulfide (WS<sub>2</sub>) as well as MoS<sub>2</sub> as a comparison. We use Langmuir-Schaefer coating to achieve highly aligned and conformal flake networks, with minimal mesoporosity (∼2-5%), at low processing temperatures (120 °C) and without acid treatments. This allows us to fabricate electrochemical transistors in ambient air, achieving average mobilities of μ<sub>MoS<sub>2</sub></sub> ≈ 11 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, μ<sub>WS<sub>2</sub></sub> ≈ 9 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup>, and μ<sub>WSe<sub>2</sub></sub> ≈ 2 cm<sup>2</sup> V<sup>-1</sup> s<sup>-1</sup> with a current on/off ratios of <i>I</i><sub>on</sub>/<i>I</i><sub>off</sub> ≈ 2.6 × 10<sup>3</sup>, 3.4 × 10<sup>3</sup>, and 4.2 × 10<sup>4</sup> for MoS<sub>2</sub>, WS<sub>2</sub>, and WSe<sub>2</sub>, respectively. Moreover, our transistors display threshold voltages near ∼0.4 V with subthreshold slopes as low as 182 mV/dec, which are essential factors in maintaining power efficiency and represent a 1 order of magnitude improvement in the state of the art. Furthermore, the performance of our WSe<sub>2</sub> transistors is maintained on polyethylene terephthalate (PET) even after 1000 bending cycles at 1% strain. Tungsten disulfide ; Materials science ; Molybdenum disulfide ; Transistor ; Tungsten ; Optoelectronics ; Threshold voltage ; Subthreshold slope ; Tungsten diselenide ; Electron mobility ; Exfoliation joint ; Electrochemistry ; Graphene ; Nanotechnology ; Transition metal ; Voltage ; Electrode ; Composite material ; Metallurgy ; Electrical engineering ; Chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Advanced Sensor and Energy Harvesting Materials