jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Elin Dypvik Sødahl | Seyedmojtaba Seyedraoufi | Carl Henrik Görbitz | Kristian Berland
Source: Crystal Growth & Design (article, 2023-11-14)
Field: Materials Science — Materials Chemistry

Ferroelectric Crystals of Globular Molecules: Cambridge Structural Database Mining and Computational Assessment Hybrid or organic molecular ferroelectrics hold the potential to serve as lead-free alternatives to conventional inorganic ferroelectrics. In particular, the variants composed of globular, often cage-like molecules can host attractive properties such as multiaxial ferroelectricity, Curie temperatures above room temperature, and orientationally disordered plastic mesophases, in addition to supporting low-temperature synthesis. Here, we present the results of a screening study of the Cambridge Structural Database (CSD) leading to the discovery of 54 candidate ferroelectrics, including molecular crystals and molecular salts, many of which are likely to host plastic mesophases, along with 16 previously reported ferroelectrics. With over 1.2 million entries in the CSD, the screening procedure involved many steps, including considerations of molecular geometry and size, space group, and hydrogen bonding pattern. Out of the candidate systems, many of them were identified to be likely to also host plastic mesophases due to their resemblance to highly symmetric close-packed crystal structures. The spontaneous polarization and electronic band gaps were predicted by using density functional theory. Among the candidate ferroelectrics, 17 exhibited a spontaneous polarization greater than 10 μC/cm2, with five of them being reported at room temperature. Ferroelectricity ; Plastic crystal ; Globular cluster ; Curie temperature ; Molecule ; Materials science ; Polarization (electrochemistry) ; Hydrogen bond ; Chemical physics ; Condensed matter physics ; Crystallography ; Chemistry ; Phase transition ; Optoelectronics ; Dielectric ; Physics ; Physical chemistry ; Organic chemistry Solid-state spectroscopy and crystallography ; Perovskite Materials and Applications ; Inorganic Fluorides and Related Compounds
Authors: Zhuhao Wu | Lingyu Sun | Hanxu Chen | Yuanjin Zhao
Source: Research (article, 2023-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Bioinspired Surfaces Derived from Acoustic Waves for On-Demand Droplet Manipulations The controllable manipulation and transfer of droplets are fundamental in a wide range of chemical reactions and even life processes. Herein, we present a novel, universal, and straightforward acoustic approach to fabricating biomimetic surfaces for on-demand droplet manipulations like many natural creatures. Based on the capillary waves induced by surface acoustic waves, various polymer films could be deformed into pre-designed structures, such as parallel grooves and grid-like patterns. These structured and functionalized surfaces exhibit impressive ability in droplet transportation and water collection, respectively. Besides these static surfaces, the tunability of acoustics could also endow polymer surfaces with dynamic controllability for droplet manipulations, including programming wettability, mitigating droplet evaporation, and accelerating chemical reactions. Our approach is capable of achieving universal surface manufacturing and droplet manipulation simultaneously, which simplifies the fabrication process and eliminates the need for additional chemical modifications. Thus, we believe that our acoustic-derived surfaces and technologies could provide a unique perspective for various applications, including microreactor integration, biochemical reaction control, tissue engineering, and so on. Microreactor ; Creatures ; Nanotechnology ; Controllability ; Microfluidics ; On demand ; Materials science ; Process (computing) ; Wetting ; Polymer ; Fabrication ; Computer science ; Acoustics ; Chemistry ; Natural (archaeology) ; Physics ; Composite material Surface Modification and Superhydrophobicity ; Nanomaterials and Printing Technologies ; Microfluidic and Bio-sensing Technologies
Authors: Zhao Cheng | Xilang Jin | Yinggang Liu | Lei Zheng | Hao He
Source: Molecules (article, 2023-04-26)
Field: Chemistry — Spectroscopy

An ESIPT-Based Fluorescent Probe for Aqueous Cu+ Detection through Strip, Nanofiber and Living Cells Constructed on the benzothiazole-oxanthracene structure, a fluorescent probe RBg for Cu<sup>+</sup> was designed under the ESIPT mechanism and synthesized by incorporating amide bonds as the connecting group and glyoxal as the identifying group. Optical properties revealed a good sensitivity and a good linear relationship of the probe RBg with Cu<sup>+</sup> in the concentration range of [Cu<sup>+</sup>] = 0-5.0 μmol L<sup>-1</sup>. Ion competition and fluorescence-pH/time stability experiments offered further possibilities for dynamic Cu<sup>+</sup> detection in an aqueous environment. HRMS analysis revealed a possible 1:1 combination of RBg and Cu<sup>+</sup>. In addition, colorimetric Cu<sup>+</sup> detection and lysosome-targeted properties of the probe RBg were analyzed through RBg-doped PVDF nanofiber/test strips and RBg-Mito/Lyso trackers that were co-stained in living HeLa cells, enabling the probe's future applications as real-time detection methods for dynamic Cu<sup>+</sup> tracking in the lysosomes and Cu<sup>+</sup> detection under diversified conditions. Benzothiazole ; Fluorescence ; Glyoxal ; Chemistry ; Aqueous solution ; Photochemistry ; Amide ; Combinatorial chemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Advanced biosensing and bioanalysis techniques ; Electrochemical Analysis and Applications
Authors: Abdelbagi Elfadil | Ahmad Mandeel Alzahrani | Hani Abdullah | Hamoud Alsamhan | Turki S. Abujamel | Hafsa Ahmed | Asif Jiman-Fatani
Source: Infection and Drug Resistance (article, 2023-04-01)
Field: Chemistry — Organic Chemistry

Evaluation of the Antibacterial Activity of Quinoxaline Derivative Compound Against Methicillin-Resistant Staphylococcus aureus This experiment revealed that most MRSA isolates were associated with low MICs (1-4 μg/mL) for quinoxaline derivative compound. Overall, the susceptibility of the quinoxaline derivative compound signifies a promising efficacy against MRSA and may set a novel treatment approach. Staphylococcus aureus ; Quinoxaline ; Methicillin-resistant Staphylococcus aureus ; Microbiology ; Antibacterial activity ; Derivative (finance) ; Chemistry ; Medicine ; Biology ; Bacteria ; Organic chemistry ; Business ; Genetics Synthesis and Biological Evaluation ; Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents
Authors: Mehlika Dilek Altıntop | Gülşen Akalın Çiftçi | Nalan Yılmaz Savaş | İpek Ertorun | Betül Can | Belgin Sever | Halide Edip Temel | Özkan Alataş | Ahmet Özdemır
Source: International Journal of Molecular Sciences (article, 2023-01-31)
Field: Chemistry — Organic Chemistry

Discovery of Small Molecule COX-1 and Akt Inhibitors as Anti-NSCLC Agents Endowed with Anti-Inflammatory Action Targeted therapies have come into prominence in the ongoing battle against non-small cell lung cancer (NSCLC) because of the shortcomings of traditional chemotherapy. In this context, indole-based small molecules, which were synthesized efficiently, were subjected to an in vitro colorimetric assay to evaluate their cyclooxygenase (COX) inhibitory profiles. Compounds <b>3b</b> and <b>4a</b> were found to be the most selective COX-1 inhibitors in this series with IC<sub>50</sub> values of 8.90 µM and 10.00 µM, respectively. In vitro and in vivo assays were performed to evaluate their anti-NSCLC and anti-inflammatory action, respectively. 2-(1<i>H</i>-Indol-3-yl)-<i>N</i>'-(4-morpholinobenzylidene)acetohydrazide (<b>3b</b>) showed selective cytotoxic activity against A549 human lung adenocarcinoma cells through apoptosis induction and Akt inhibition. The in vivo experimental data revealed that compound <b>3b</b> decreased the serum myeloperoxidase and nitric oxide levels, pointing out its anti-inflammatory action. Moreover, compound <b>3b</b> diminished the serum aminotransferase (particularly aspartate aminotransferase) levels. Based on the in vitro and in vivo experimental data, compound <b>3b</b> stands out as a lead anti-NSCLC agent endowed with in vivo anti-inflammatory action, acting as a dual COX-1 and Akt inhibitor. Pharmacology ; Anti-inflammatory ; Small molecule ; Protein kinase B ; Chemistry ; Action (physics) ; Medicine ; Cancer research ; Signal transduction ; Biochemistry Synthesis and biological activity ; Inflammatory mediators and NSAID effects ; Synthesis of Organic Compounds
Authors: Sabine Botha | Petra Fromme
Source: Structure (review, 2023-10-27)
Field: Materials Science — Materials Chemistry

Review of serial femtosecond crystallography including the COVID-19 pandemic impact and future outlook Femtosecond ; Pandemic ; Coronavirus disease 2019 (COVID-19) ; Laser ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Temporal resolution ; Nanotechnology ; Diffraction ; Coronavirus ; Materials science ; Optics ; Physics ; Medicine ; Infectious disease (medical specialty) ; Disease Enzyme Structure and Function ; Ion-surface interactions and analysis ; Advanced X-ray Imaging Techniques
Authors: Maram T. Basha | Ahmed Shahat | Amr A. Yakout
Source: Applied Organometallic Chemistry (article, 2023-11-06)
Field: Chemistry — Inorganic Chemistry

Innovative covalently modified Al‐MOF as a highly selective fluorescent sensor for Al (III) detection in tap water, human serum, and tea samples Generally, aluminum exposure is not a risk; however, long‐term and high‐intensity exposure can have a negative impact on health. The ligand‐embedded MOF was developed for high sensitivity in the detection and removal of Al (III) ions in aqueous solutions. Novel selective metal–organic framework was synthesized via strong covalent attachment of NH 2 ‐MIL‐53(Al) and 2‐hydroxy naphthaldehyde (2‐HNA) for selective and efficient fluorometric sensing of Al (III) ions. The elemental structure and morphology of the fabricated sensor (2‐HNA = N‐MIL‐53[Al]) were thoroughly evaluated to understand the high selectivity and considerable fluorescence stability in the water. The intensity of the sensor fluorescence increased linearly as the concentration of Al (III) increased from 0.19 to 2.0 ppm with a detection limit of 33.1 ppb (1.23 × 10 −6 M) and 5 s of response time at pH 7. The potential mechanism is discussed. The high selectivity of the developed chemosensor was achieved against various competing environmentally relevant metal ions. Furthermore, Al (III) ions were successfully quantified in tap water, wastewater, human serum, and tea samples. The high precision (RSD percent, 0.009–1.76) and excellent accuracy (recovery percent, 99.96–101.56) of the 2‐HNA = N‐MIL‐53 (Al) sensor indicated that it holds great promise for the ultrafast and highly selective determination of Al (III) ions in wastewaters, with high reproducibility and reversibility. Chemistry ; Detection limit ; Tap water ; Selectivity ; Fluorescence ; Metal ions in aqueous solution ; Aqueous solution ; Covalent bond ; Ion ; Reproducibility ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chromatography ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Molecular Sensors and Ion Detection ; Chemical Synthesis and Characterization
Authors: Zhi‐Mao Zhang | Junliang Zhang | Quan Cai
Source: Chemical Science (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Enantioselective and collective total synthesis of pentacyclic 19-<i>nor</i>-clerodanes We report herein the collective asymmetric total synthesis of seven pentacyclic 19-<i>nor</i>-clerodane diterpenoids, namely (+)-teucvin (+)-cracroson A, (+)-cracroson E, (+)-montanin A, (+)-teucvisin C, (+)-teucrin A, and (+)-2-hydroxyteuscorolide. An ytterbium-catalyzed asymmetric inverse-electron-demand Diels-Alder reaction of 4-methyl-2-pyrone with a chiral C5-substituted cyclohexa-1,3-dienol silyl ether is the key feature of the synthesis, which provides the common <i>cis</i>-decalin intermediate with five continuous stereocenters in excellent yield and stereoselectivity. From this diversifiable intermediate, the total synthesis of (+)-teucvin and (+)-2-hydroxyteuscorolide was realized in thirteen and eighteen steps, respectively. From (+)-teucvin, five other pentacyclic 19-<i>nor</i>-clerodanes were divergently and concisely generated through late-stage oxidation state adjustments. Enantioselective synthesis ; Total synthesis ; Stereochemistry ; Chemistry ; Organic chemistry ; Catalysis Chemical synthesis and alkaloids ; Marine Sponges and Natural Products ; Synthetic Organic Chemistry Methods
Authors: Yiming Mo | Huijie Chen
Source: Synthesis (article, 2023-04-12)
Field: Materials Science — Materials Chemistry

Accelerated Electrosynthesis Development Enabled by High-Throughput Experimentation Abstract Electrochemical synthesis has recently emerged as an environmentally benign method for synthesizing value-added fine chemicals. Its unique reactivity has attracted significant interests of synthetic chemists to develop new redox chemistries. However, compared to conventional chemistry, the increased complexity caused by electrode materials, supporting electrolytes, and setup configurations create obstacles for efficient reaction discovery and optimization. The recent increasing adoption of high-throughput experimentation (HTE) in synthetic chemistry significantly expedites the synthesis development. Considering the potential of implementing HTE in electrosynthesis to tackle the challenges of increased parameter space, this short review aims at providing recent advances in the HTE technology for electrosynthesis, including electrocatalysts screening, device miniaturization, electroanalytical methods, artificial intelligence, and system integration. The discussed contents also cover some topics in HTE electrochemistry for areas other than synthetic chemistry, hoping to spark some inspirations for readers to use interdisciplinary techniques to solve challenges in synthetic electrochemistry. 1 Introduction 2 Parallelized Reaction Screening 3 High-Throughput Screening for Electrocatalysts 4 Miniaturization of Screening Devices 5 Analytical Methods for Electrosynthesis Screening 6 Artificial Intelligence for High-Throughput Screening 7 Integrated Screening Systems 8 Conclusion and Outlook Electrosynthesis ; Miniaturization ; Nanotechnology ; Chemistry ; Throughput ; Biochemical engineering ; Electrochemistry ; Computer science ; Process engineering ; Electrode ; Materials science ; Engineering ; Telecommunications ; Wireless Machine Learning in Materials Science ; Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion
Authors: Nafeesa Sarfraz | Muhammad Ashraf | Shahid Ali | Ibrahim Khan
Source: Materials Today Sustainability (article, 2023-10-19)
Field: Chemistry — Organic Chemistry

Magnetism-driven iron oxide nanocomposites for energy and environmental solutions: harnessing magnetism Magnetism ; Nanocomposite ; Nanotechnology ; Materials science ; Oxide ; Chemical engineering ; Metallurgy ; Engineering ; Physics Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications ; Advancements in Battery Materials
Authors: Baicheng Zhang | Hengyu Xiao | Guilin Ye | Zhaokun Song | Tiantian Han | Edward Sharman | Man Luo | Aoyuan Cheng | Qing Zhu | Haitao Zhao | Guoqing Zhang | Song Wang | Jun Jiang
Source: The Journal of Physical Chemistry Letters (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Label-Free Data Mining of Scientific Literature by Unsupervised Syntactic Distance Analysis Label-free data mining can efficiently feed large amounts of data from the vast scientific literature into artificial intelligence (AI) processing systems. Here, we demonstrate an unsupervised syntactic distance analysis (SDA) approach that is capable of mining chemical substances, functions, properties, and operations without annotation. This SDA approach was evaluated in several areas of research from the physical sciences and achieved performance in information mining comparable to that of supervised learning, as shown by its satisfactory scores of 0.62-0.72, 0.60-0.82, and 0.86-0.95 in precision, recall, and accuracy, respectively. We also showcase how our approach can assist robotic chemists programmed to perform research focused on double-perovskite colloidal nanocrystals, gold colloidal nanocrystals, oxygen evolution reaction catalysts, and enzyme-like catalysts by designing materials, formulations, and synthesis parameters based on data mined from 1.1 million literature references. Computer science ; Precision and recall ; Scientific literature ; Artificial intelligence ; Data mining Machine Learning in Materials Science ; Advanced Nanomaterials in Catalysis ; Quantum Dots Synthesis And Properties
Authors: Ju‐Fen Ai | Yun‐Lan Li | Hai‐Ling Wang | Fu‐Pei Liang | Zhong‐Hong Zhu | Hua‐Hong Zou
Source: Inorganic Chemistry (article, 2023-11-17)
Field: Materials Science — Materials Chemistry

Aggregation-Induced Emission via the Restriction of the Intramolecular Vibration Mechanism of Pinacol Lanthanide Complexes Pinacol lanthanide complexes <b>PyraLn</b> (Ln = Dy and Tb) with the restriction of intramolecular vibration were obtained for the first time via an in situ solvothermal coordination-catalyzed tandem reaction using cheap and simple starting materials, thereby avoiding complex, time-consuming, and expensive conventional organic synthesis strategies. A high-resolution electrospray ionization mass spectrometry (HRESI-MS) analysis confirmed the stability of <b>PyraLn</b> in an organic solution. The formation process of <b>PyraLn</b> was monitored in detail using time-dependent HRESI-MS, which allowed for proposing a mechanism for the formation of pinacol complexes via in situ tandem reactions under one-pot coordination-catalyzed conditions. The <b>PyraLn</b> complexes constructed using a pinacol ligand with a butterfly configuration exhibited distinct aggregation-induced emission (AIE) behavior, with the α<sub>AIE</sub> value as high as 60.42 according to the AIE titration curve. In addition, the <b>PyraLn</b> complexes in the aggregated state exhibit a rapid photoresponse to various 3<i>d</i> metal ions with low detection limits. These findings provide fast, facile, and high-yield access to dynamic, smart lanthanide complex emissions with bright emission and facilitate the rational construction of molecular machines for artificial intelligence. Chemistry ; Lanthanide ; Intramolecular force ; Tandem ; Pinacol ; Tandem mass spectrometry ; Photochemistry ; Combinatorial chemistry ; Ion ; Catalysis ; Mass spectrometry ; Stereochemistry ; Organic chemistry Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes ; Nanocluster Synthesis and Applications
Authors: Ijaz Akbar | Mourad El Hadrouz | Mohamed El Mansori | Mostapha Tarfaoui
Source: Applied Materials Today (article, 2023-07-01)
Field: Materials Science — Polymers and Plastics

Thermomechanical shape memory testing of 4D printed novel material rhombus-shape structure Shape-memory polymer ; Shape-memory alloy ; Amorphous solid ; Materials science ; Rhombus ; Composite material ; Dissipation ; Computer science ; Mechanical engineering ; Geometry ; Engineering ; Crystallography Polymer composites and self-healing ; Advanced Materials and Mechanics ; Shape Memory Alloy Transformations
Authors: Saloni Kunwar | Aditya Joshi | Prateek Gururani | Deepa Pandey | Neha Pandey
Source: Plant Science Today (review, 2023-08-31)
Field: Chemistry — Organic Chemistry

Physiological and AI-based study of endophytes on medicinal plants: A mini review Research on the natural resources found in medicinal plants and endophytes makes important contributions to a wide variety of fields, including drug development, agribusiness, biotechnology, and sustainable development. Endophytes are a group of microorganisms that can be discovered in the rhizosphere of plants being used in medical treatment. These microorganisms have the capability of producing a wide range of primary and secondary metabolites by utilizing a variety of distinct biosynthetic pathways. Several different technologies, such as genetic modification and artificial intelligence (AI), play a significant role in the acceleration of endophytic research. These methods aid in the discovery and synthesis of novel compounds with medicinal promise, the predictive analysis of bioactive compounds, the identification and classification of endophytes, and the optimization of potential bioactive compounds. In light of this, the current review focuses on providing a concise comprehension of the influence of bioactive compounds secreted by specific endophytes on medicinal plants through the application of significant technologies in the field of endophytic research. Biotechnology ; Rhizosphere ; Identification (biology) ; Biology ; Medicinal plants ; Computational biology ; Botany ; Bacteria ; Genetics Chemical synthesis and alkaloids ; Plant tissue culture and regeneration
Authors: Tao Hai | Fahad M. Alhomayani | Kamal Sharma
Source: Journal of Molecular Liquids (article, 2023-07-17)
Field: Materials Science — Polymers and Plastics

Dynamic impact and tensile strength characteristics of novel shear thickening fluid (STF)-treated fabric and modeling tensile strength using artificial intelligence Dilatant ; Ultimate tensile strength ; Materials science ; Composite material ; Rheology ; PEG ratio ; Polyethylene glycol ; Chemistry Textile materials and evaluations ; Natural Fiber Reinforced Composites ; Mechanical Behavior of Composites
Authors: Rui Zhang | Jiawang Zhang | Qiaochuan Chen | Bing Wang | Yi Liu | Quan Qian | Deng Pan | Jinhua Xia | Yinggang Wang | Yuexing Han
Source: Computational Materials Science (article, 2023-08-31)
Field: Materials Science — Materials Chemistry

A literature-mining method of integrating text and table extraction for materials science publications Computer science ; Table (database) ; Property (philosophy) ; Key (lock) ; Information retrieval ; Information extraction ; Data mining ; Word (group theory) ; Natural language processing ; Artificial intelligence ; Mathematics Machine Learning in Materials Science ; Topic Modeling ; Hydrogen embrittlement and corrosion behaviors in metals