jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhen Liu | Mitch Mathiew | Jichao Chen | Xiangdong Yu | Dandan Shang | Javey Khiapeng Tan | Philip Wai Hong Chan | Weidong Rao
Source: Organic Chemistry Frontiers (article, 2023-11-27)
Field: Chemistry — Organic Chemistry

Gold catalyzed spirocyclization of 1-ene-4,9- and 3-ene-1,7-diyne esters to azaspiro[4.4]nonenones and azaspiro[4.5]decadienones A method to prepare a structurally diverse range of spirocyclic cyclopentanes, furans, pyrrolidines and piperidines, which relies on the gold( i )-catalyzed spirocyclization of 1-ene-4,9- and 3-ene-1,7-diyne esters, has been developed. Cyclopentanes ; Ene reaction ; Chemistry ; Catalysis ; Organic chemistry ; Medicinal chemistry Catalytic Alkyne Reactions ; Synthetic Organic Chemistry Methods ; Oxidative Organic Chemistry Reactions
Authors: LI Meng-sheng | Jing Zhang
Source: Chemistry - A European Journal (article, 2023-03-16)
Field: Chemistry — Organic Chemistry

Iron‐Catalyzed Deoxynitrogenation of Carboxylic Acids with Cyanamides to Access Nitriles Efficient strategies to access nitriles from common organic functionalities are highly important, given their significance in synthetic and medicinal chemistry. Although the direct transformation of carboxylic acids to nitriles have been explored for decades, there is few general and practical protocol to access nitriles from carboxylic acid precursors. Herein, an iron-catalyzed deoxynitrogenaton strategy to convert carboxylic acids into nitriles is described. This method utilizes a cyanamide as the recyclable nitrogen donor and deoxygenating reagent, operates broadly across aryl, alkenyl, and alkyl carboxylic acids, and features an easy setup without inert gas protection. The synthetic value of this method is demonstrated by application in late-stage modification of drug molecules, synthesis of a pharmaceutical structure, and scaleup reactions and downstream derivatizations. Chemistry ; Reagent ; Cyanamide ; Carboxylic acid ; Catalysis ; Combinatorial chemistry ; Aryl ; Organic chemistry ; Organic synthesis ; Alkyl Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis ; Chemical Synthesis and Reactions
Authors: Jiaming Wang | Jia Li | Changgui Zhao
Source: Molecules (article, 2023-02-08)
Field: Chemistry — Organic Chemistry

A Lewis Acid-Promoted Michael Addition and Ring-Expansion Cascade for the Construction of Nitrogen-Containing Medium-Sized Rings A Lewis acid-promoted annulation of azadienes and cyclobutamines was developed. This reaction proceeded through Michael addition and ring-expansion cascade, affording the corresponding nitrogen-containing medium-sized rings with a broad scope in moderate to high yields. The catalytic asymmetric version of this reaction has also been explored using a chiral base. Lewis acids and bases ; Cascade ; Michael reaction ; Annulation ; Ring (chemistry) ; Chemistry ; Catalysis ; Cascade reaction ; Nitrogen ; Base (topology) ; Combinatorial chemistry ; Scope (computer science) ; Organic chemistry ; Polymer chemistry ; Computer science ; Mathematics Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis ; Synthesis and Catalytic Reactions
Authors: Andra-Ionela Ghizdareanu | Diana Pasarin | Alexandra Banu | Andreea Ionita | Cristina Emanuela Enăşcuţă | Alexandru Vlaicu
Source: Polymers (article, 2023-02-10)
Field: Materials Science — Biomaterials

Accelerated Shelf-Life and Stability Testing of Hydrolyzed Corn Starch Films Nonbiodegradable food packaging films are made from plastics such as polyethylene and polypropylene, which can take hundreds of years to decompose and create environmental hazards. On the other hand, biodegradable food packaging films are made from renewable materials such as corn starch or cellulose, that degrade within a few weeks or months and prove to be more sustainable and environmentally friendly. In this work, we used corn starch hydrolyzed (CSH) with α-amylase to prepare a film with biodegradable properties. The film was tested for 60 days at different accelerated temperatures and relative humidity (RH), 13 ± 2 °C and 65 ± 5% RH, 23 ± 2 °C and 45 ± 5% RH, and 33 ± 2 °C and 30 ± 5% RH, to test its durability and stability. Soil biodegradation of the CSH film was evaluated by visual appearance, microscopic observation, weight loss, scanning electron microscopy (SEM), and Fourier-transformed infrared spectroscopy (FTIR) every 6 days. The film was found to have strong hygroscopic properties and was able to last up to 10 months if it is maintained at 20 ± 5 °C and 45 ± 5% RH. After the biodegradability test for at least 30 days, the film showed a significantly higher weight loss rate and microbial activity on the surface of the film, which indicates that the film is biodegradable. The present work recommends biodegradable CSH films as an excellent environmentally friendly choice for dried foods packaging, due to their good shelf life at room temperature, which is beneficial when shipping and storing products, but these films are not suitable for foods with high moisture content. Biodegradation ; Shelf life ; Starch ; Materials science ; Food packaging ; Polyethylene ; Polypropylene ; Environmentally friendly ; Relative humidity ; Hydrolysis ; Fourier transform infrared spectroscopy ; Cellulose ; Composite material ; Chemical engineering ; Chemistry ; Food science ; Organic chemistry Nanocomposite Films for Food Packaging ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Lei Han | Yucui Zhang | Baojian Huang | Xuhui Bian
Source: ChemRxiv (preprint, 2023-05-09)
Field: Materials Science — Materials Chemistry

Aggregation-Induced Emission Artificial Enzyme (AIEzyme) with DNase-Like Activity: Imaging and Matrix Cleavage for Combating Bacterial Biofilm DNase-catalyzed hydrolysis of extracellular DNA (eDNA) have been widely employed to eradicate intractable biofilms. Although aggregation-induced emission (AIE) has become the ideal tool for killing planktonic bacteria, AIE luminogens (AIEgens) often lack DNase-mimetic activity, in order to suffer from poor anti-biofilm capacity. Here, an “AIEzyme”, a kind of AIE nanomaterial with enzyme-like activity, is designed and synthesized, where the AIEgens are used as the ligands of Zr-based coordination polymer nanoparticles. Not only do AIEzyme have enduring DNase-mimetic activity with high substrate affinity and low activation energy, but also structural rigidity-stabilized fluorescence. Due to the long-acting hydrolysis for eDNA in biofilm, AIEzyme can efficiently disorganize the established biofilms with good penetrability and realize the healing of superbugs-infected wound for at least seven days under only one dose of AIEzyme. Moreover, AIEzymes can be observed by virtue of their own AIE character, facilitating the study on self-positioning and residual amount of AIEzymes in wound. On the support of AIEzyme, we expect to explore an idea for the application development of AIEgen. Biofilm ; Chemistry ; Biophysics ; Extracellular matrix ; Bacteria ; Enzyme ; Aggregation-induced emission ; Combinatorial chemistry ; Fluorescence ; Nanotechnology ; Biochemistry ; Materials science ; Biology Luminescence and Fluorescent Materials ; Bacterial biofilms and quorum sensing ; Antimicrobial Peptides and Activities
Authors: Xiao‐can Su | Wenxia Shi | Yue Zhang | Wenjie Xiao | Jia‐ying Xue | Xin‐hai Zhu | Ming Yan | Xue‐Jing Zhang
Source: Advanced Synthesis & Catalysis (article, 2023-11-07)
Field: Chemistry — Organic Chemistry

Anhydrous Carbene Insertion Reactions: A Synthetic Platform for DNA‐Encoded Library Abstract An operationally simple anhydrous carbene insertion reaction to construct DNA‐encoded libraries (DEL) is reported. The developed reaction employs visible light photolysis of diazo compounds and Reversible Adsorption to Solid Support (RASS) strategy. From readily available amines, alcohols, phenols, and carboxylic acids, a variety of high‐value molecules, including useful unnatural amino acids, ethers, and esters, promising clinical drug derivatives, and bioactive molecules have been constructed. Chemistry ; Anhydrous ; Carbene ; Diazo ; Combinatorial chemistry ; Insertion reaction ; Molecule ; Nucleobase ; Organic chemistry ; DNA ; Catalysis Cyclopropane Reaction Mechanisms ; Chemical Synthesis and Analysis ; Catalytic Cross-Coupling Reactions
Authors: Maciej Serda | Julia Korzuch | Dominik Dreszer | Martyna Krzykawska-Serda | Robert Musioł
Source: Drug Discovery Today (article, 2023-07-13)
Field: Chemistry — Organic Chemistry

Interactions between modified fullerenes and proteins in cancer nanotechnology Fullerenes have numerous properties that fill the gap between small molecules and nanomaterials. Several types of chemical reaction allow their surface to be ornamented with functional groups designed to change them into 'ideal' nanodelivery systems. Improved stability, and bioavailability are important, but chemical modifications can render them practically soluble in water. 'Buckyball' fullerene scaffolds can interact with many biological targets and inhibit several proteins essential for tumorigeneses. Herein, we focus on the inhibitory properties of fullerene nanomaterials against essential proteins in cancer nanotechnology, as well as the use of dedicated proteins to improve the bioavailability of these promising nanomaterials. Nanomaterials ; Nanotechnology ; Fullerene ; Chemistry ; Small molecule ; Nanomedicine ; Bioavailability ; Materials science ; Nanoparticle ; Biochemistry ; Biology ; Bioinformatics ; Organic chemistry Fullerene Chemistry and Applications ; Boron and Carbon Nanomaterials Research ; Graphene and Nanomaterials Applications
Authors: Wenying Shi | Ruixing Wang | Jing Liu | Feifei Peng | Rui Tian | Chao Lu
Source: Angewandte Chemie (article, 2023-04-06)
Field: Materials Science — Materials Chemistry

Time‐dependent Phosphorescence Color of Carbon Dots in Binary Salt Matrices through Activations by Structural Confinement and Defects for Dynamic Information Encryption Abstract The emergence of time‐dependent phosphorescence color (TDPC) materials has taken information encryption to high‐security levels. However, due to the only path of exciton transfer, it is almost impossible to obtain TDPC for chromophores with a single emission center. Theoretically, in inorganic‐organic composites, the exciton transfer of organic chromophores depends on the inorganic structure. Here, we assign two structural effects to inorganic NaCl by metal (Mg 2+ or Ca 2+ or Ba 2+ ) doping, which triggers the TDPC performance of carbon dots (CDs) with a single emission center. The resulting material is used for multi‐level dynamic phosphorescence color 3D coding to achieve information encryption. The structural confinement activates the green phosphorescence of CDs; while the structural defect activates tunneling‐related yellow phosphorescence. Such simply doped inorganic matrices can be synthesized using the periodic table of metal cations, endowing chromophores with tremendous control over TDPC properties. This demonstration extends the design view of dynamic luminescent materials. Phosphorescence ; Chromophore ; Luminescence ; Quantum dot ; Exciton ; Materials science ; Photochemistry ; Encryption ; Chemistry ; Nanotechnology ; Optoelectronics ; Computer science ; Physics ; Optics ; Fluorescence Carbon and Quantum Dots Applications ; Luminescence and Fluorescent Materials ; Nanocluster Synthesis and Applications
Authors: Virendra Singh | A. Zolfaghari | Manuel Marya
Source: Surface and Coatings Technology (article, 2023-09-17)
Field: Materials Science — Materials Chemistry

A comparative parametric investigation of thin diamond-like and polymer-like carbon coatings to explore carbonate anti-scaling performance Materials science ; Coating ; Composite material ; Diamond-like carbon ; Corrosion ; Deposition (geology) ; Calcium carbonate ; Polymer ; Calcite ; Carbon fibers ; Surface roughness ; Microstructure ; Composite number ; Nanotechnology ; Mineralogy ; Thin film Diamond and Carbon-based Materials Research ; Tribology and Wear Analysis ; Lubricants and Their Additives
Authors: Ce Song | Hongjian Gu | Linyan Zhu | Wanyuan Jiang | Zhihuan Weng | Lishuai Zong | Cheng Liu | Fangyuan Hu | Yuxi Pan | Xigao Jian
Source: Journal of Materials Chemistry A (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

A polymer genome approach for rational design of poly(aryl ether)s with high glass transition temperature A data-driven polymer genome approach reveals efficacy in unearthing favourable and unfavourable genes of high- T g poly(aryl ether)s and offering practical design strategies validated by experimental synthesis efforts. Ether ; Glass transition ; Polymer ; Aryl ; Rational design ; Materials science ; Function (biology) ; Genome ; Polymer chemistry ; Nanotechnology ; Chemistry ; Organic chemistry ; Gene ; Composite material ; Biology ; Biochemistry ; Genetics Machine Learning in Materials Science ; biodegradable polymer synthesis and properties ; Injection Molding Process and Properties
Authors: Yuntao Wu | Linying Cai | Libo Miao | Ziyang Wang | Yegang Lü
Source: Materials Research Bulletin (article, 2023-01-06)
Field: Materials Science — Materials Chemistry

Multilevel resistance state tuned by change in crystallization mode of superlattice-like Sb/Si3N4 films Crystallization ; Materials science ; Nucleation ; Superlattice ; Annealing (glass) ; Thermal stability ; Composite material ; Chemical engineering ; Chemical physics ; Optoelectronics ; Thermodynamics ; Chemistry Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Transition Metal Oxide Nanomaterials
Authors: T. Sathish | M.L. Meena | Yagya Dutta Dwivedi | T Aravind | Jayant Giri | Mohammad Shahzad Samdani | Lavish Kansal | Mohd Shahazad | Mohammad Ilyas
Source: Chemosphere (article, 2023-12-17)
Field: Materials Science — Polymers and Plastics

Optimizing the selection of natural fibre reinforcement and polymer matrix for plastic composite using LS-SVM technique Flexural strength ; Ultimate tensile strength ; Yield (engineering) ; Materials science ; Composite material ; Flexural modulus ; Composite number ; Matrix (chemical analysis) ; Support vector machine ; Modulus ; Polymer ; Computer science ; Structural engineering ; Artificial intelligence ; Engineering Natural Fiber Reinforced Composites ; Dielectric materials and actuators ; Additive Manufacturing and 3D Printing Technologies
Authors: Diandong Xia | Jingfang Li | Min Gao | Tingting Zhou | Sicong Zhao | Jing Zhang | Guangming Li
Source: Inorganica Chimica Acta (article, 2023-06-12)
Field: Materials Science — Materials Chemistry

Lanthanide-hydrogel with reversible dual-stimuli responsive luminescent switching property for data protection Luminescence ; Chemistry ; Dual (grammatical number) ; Photochemistry ; Lanthanide ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Materials science ; Organic chemistry Luminescence and Fluorescent Materials ; Lanthanide and Transition Metal Complexes ; Carbon and Quantum Dots Applications
Authors: Seong‐Hoon Jang | Randy Jalem | Yoshitaka Tateyama
Source: The Journal of Physical Chemistry A (article, 2023-06-29)
Field: Materials Science — Materials Chemistry

<i>EwaldSolidSolution</i>: A High-Throughput Application to Quickly Sample Stable Site Arrangements for Ionic Solid Solutions Data-driven materials design of ionic solid solutions often requires sampling (meta)stable site arrangements among the massive number of possibilities, which has been hampered by the lack of relevant methods. Herein, we develop a quick high-throughput sampling application for site arrangements of ionic solid solutions. Given the Ewald Coulombic energies for an initial site arrangement, <i>EwaldSolidSolution</i> updates the modified parts of the energy with varying sites only, which can be exhaustively estimated by using massively parallel processing. Given two representative examples of solid electrolytes, Li<sub>10</sub>GeP<sub>2</sub>S<sub>12</sub> and Na<sub>3</sub>Zr<sub>2</sub>Si<sub>2</sub>PO<sub>12</sub>, <i>EwaldSolidSolution</i> successfully calculates the Ewald Coulombic energies of 211,266,225 (235,702,467) site arrangements for Li<sub>10</sub>GeP<sub>2</sub>S<sub>12</sub> (Na<sub>3</sub>Zr<sub>2</sub>Si<sub>2</sub>PO<sub>12</sub>) with 216 (160) ion sites per unit cell in 1223.2 (1187.9) seconds: 0.0057898 (0.0050397) milliseconds per site arrangement. The computational cost is enormously saved in comparison with an existing application, which estimates the energy of a site arrangement on the second timescale. The positive correlations between the Ewald Coulombic energies and those estimated by density functional theory calculations show that (meta)stable samples are easily revealed by our computationally inexpensive algorithm. We also reveal that the different-valence nearest-neighbor pairs are distinctively formed in the low-energy site arrangements. <i>EwaldSolidSolution</i> will boost the materials design of ionic solid solutions by attracting broad interest. Ionic bonding ; Computer science ; Throughput ; Faraday efficiency ; Valence (chemistry) ; Sampling (signal processing) ; Statistical physics ; Ion ; Algorithm ; Electrolyte ; Computational science ; Chemistry ; Physics ; Physical chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Crystal Structures and Properties
Authors: Ravinder Verma | Kuldeep Kumar | Shailendra Bhatt | Manish Yadav | Manish Kumar | Priti Tagde | P.S. Rajinikanth | Abhishek Tiwari | Diksha Nagpal | Vineet Mittal | Deepak Kaushik
Source: Recent Patents on Nanotechnology (review, 2023-07-31)
Field: Materials Science — Biomaterials

Untangling Breast Cancer: Trailing Towards Nanoformulations-based Drug Development All over the world, cancer death and prevalence are increasing. Breast cancer (BC) is the major cause of cancer mortality (15%) which makes it the most common cancer in women. BC is defined as the furious progression and quick division of breast cells. Novel nanotechnology-based approaches helped in improving survival rate, metastatic BC is still facing obstacles to treat with an expected overall 23% survival rate. This paper represents epidemiology, classification (non-invasive, invasive and metastatic), risk factors (genetic and non-genetic) and treatment challenges of breast cancer in brief. This review paper focus on the importance of nanotechnology-based nanoformulations for treatment of BC. This review aims to deliver elementary insight and understanding of the novel nanoformulations in BC treatment and to explain to the readers for enduring designing novel nanomedicine. Later, we elaborate on several types of nanoformulations used in tumor therapeutics such as liposomes, dendrimers, polymeric nanomaterials and many others. Potential research opportunities for clinical application and current challenges related to nanoformulations utility for the treatment of BC are also highlighted in this review. The role of artificial intelligence is elaborated in detail. We also confer the existing challenges and perspectives of nanoformulations in effective tumor management, with emphasis on the various patented nanoformulations approved or progression of clinical trials retrieved from various search engines. Breast cancer ; Medicine ; Cancer ; Clinical trial ; Intensive care medicine ; Internal medicine Nanoparticle-Based Drug Delivery ; Computational Drug Discovery Methods ; Graphene and Nanomaterials Applications
Authors: Jing Xu | Qi Wang | Weiwei Ge | Dong Wu | Carl Redshaw | Kai Chen
Source: CrystEngComm (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Sulfonate ligand-induced formation of alkali metal–cucurbit[5]uril-based assemblies One novel cucurbit[5]uril-based supramolecular assembly can highly selectively detect NFX (norfloxacin) molecules via a fluorescence quenching effect. Supramolecular chemistry ; Alkali metal ; Ligand (biochemistry) ; Chemistry ; Sulfonate ; Quenching (fluorescence) ; Fluorescence ; Molecule ; Metal ; Combinatorial chemistry ; Photochemistry ; Organic chemistry ; Receptor ; Biochemistry ; Sodium ; Physics Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Marco Moors | Irina Werner | Jens Bauer | Jonas Lorenz | Kirill Yu. Monakhov
Source: Nanoscale Horizons (article, 2023-12-12)
Field: Chemistry — Electrochemistry

Multistate switching of scanning tunnelling microscopy machined polyoxovanadate–dysprosium–phthalocyanine nanopatterns on graphite We demonstrate the first formation of stable, multistate switchable monolayers of polyoxometalates (POMs), which can be electronically triggered to higher charged states with increased conductance in the current-voltage profile at room temperature. These responsive two-dimensional monolayers are based on a fully oxidised dodecavanadate cage (POV12) equipped with Dy(III)-doped phthalocyanine (Pc) macrocycles adopting the face-on orientation on highly oriented pyrolytic graphite (HOPG). The layers can be lithographically processed by the tip of a scanning tunnelling microscope (STM) to machine patterns with diameters ranging from 30 to 150 nm<sup>2</sup>. Dysprosium ; Graphite ; Materials science ; Phthalocyanine ; Nanotechnology ; Scanning tunneling microscope ; Quantum tunnelling ; Substrate (aquarium) ; Monolayer ; Microscopy ; Optoelectronics ; Chemistry ; Optics ; Composite material ; Inorganic chemistry Electrochemical Analysis and Applications ; Photoreceptor and optogenetics research ; Advanced Memory and Neural Computing
Authors: Xiaobo Lin | Shern R. Tee | Debra J. Searles | Peter T. Cummings
Source: Electrochimica Acta (article, 2023-11-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes Supercapacitor ; Electrolyte ; Nanoporous ; Capacitance ; Ionic liquid ; Materials science ; Molecular dynamics ; Electrode ; Lithium (medication) ; Nanotechnology ; Carbon fibers ; Chemical engineering ; Chemical physics ; Chemistry ; Physical chemistry ; Computational chemistry ; Organic chemistry ; Composite material Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Ionic liquids properties and applications