jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sung-Gyu Kang | Kyeongjae Jeong | Jeongin Paeng | Wonseok Jeong | Seungwu Han | Jae-Pyeong Ahn | Steven T. Boles | Heung Nam Han | In‐Suk Choi
Source: Acta Materialia (article, 2022-07-25)
Field: Materials Science — Ceramics and Composites

Athermal glass work at the nanoscale: Engineered electron-beam-induced viscoplasticity for mechanical shaping of brittle amorphous silica Materials science ; Amorphous solid ; Brittleness ; Composite material ; Deformation (meteorology) ; Amorphous metal ; Crystallography ; Chemistry ; Alloy Glass properties and applications ; Ion-surface interactions and analysis ; Building materials and conservation
Authors: Qilai Zhou | Fei Sun | Shiori Hirata | Sicheng Li | Yuanyuan Li | Yasuhisa Oya
Source: International Journal of Hydrogen Energy (article, 2022-11-19)
Field: Materials Science — Materials Chemistry

Effect of neutron dose on the tritium release behavior of Li2TiO3–0.5Li4SiO4 biphasic ceramic Tritium ; Isothermal process ; Ceramic ; Diffusion ; Fluence ; Neutron flux ; Materials science ; Irradiation ; Radiochemistry ; Desorption ; Analytical Chemistry (journal) ; Neutron ; Chemistry ; Nuclear physics ; Thermodynamics ; Composite material ; Chromatography ; Physical chemistry ; Adsorption Nuclear materials and radiation effects ; Advanced ceramic materials synthesis ; Muon and positron interactions and applications
Authors: Sadaf Mahmood | Samreen Gul Khan | Azhar Rasul | Jørn B. Christensen | Mohammed A. S. Abourehab
Source: Molecules (article, 2022-11-17)
Field: Chemistry — Organic Chemistry

Ultrasound Assisted Synthesis and In Silico Modelling of 1,2,4-Triazole Coupled Acetamide Derivatives of 2-(4-Isobutylphenyl)propanoic acid as Potential Anticancer Agents The development of an economical method for the synthesis of biologically active compounds was the major goal of this research. In the present study, we have reported the ultrasound-radiation-assisted synthesis of a series of novel N-substituted 1,2,4-triazole-2-thiol derivatives. The target compounds 6a−f were efficiently synthesized in significant yields (75−89%) by coupling 1,2,4-triazole of 2-(4-isobutylphenyl) propanoic acid 1 with different electrophiles using ultrasound radiation under different temperatures. The sonication process accelerated the rate of the reaction as well as yielded all derivatives compared to conventional methods. All derivatives were confirmed by spectroscopic (FTIR, 1HNMR, 13CNMR, HRMS) and physiochemical methods. All derivatives were further screened for their anticancer effects against the HepG2 cell line. Compound 6d containing two electron-donating methyl moieties demonstrated the most significant anti-proliferative activity with an IC50 value of 13.004 µg/mL, while compound 6e showed the lowest potency with an IC50 value of 28.399 µg/mL. The order of anticancer activity was found to be: 6d > 6b > 6f > 6a > 6c > 6e, respectively. The in silico modelling of all derivatives was performed against five different protein targets and the results were consistent with the biological activities. Ligand 6d showed the best binding affinity with the Protein Kinase B (Akt) pocket with the lowest ∆G value of −176.152 kcal/mol. Compound 6d has been identified as a promising candidate for treatment of liver cancer. Propanoic acid ; Acetamide ; In silico ; Chemistry ; Triazole ; Combinatorial chemistry ; 1,2,4-Triazole ; Stereochemistry ; Organic chemistry ; Biochemistry Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity ; Synthesis of Tetrazole Derivatives
Authors: Marvin Mendel | Lars Gnägi | Uladzislava Dabranskaya | Franziska Schoenebeck
Source: Angewandte Chemie International Edition (article, 2022-10-13)
Field: Chemistry — Organic Chemistry

Rapid and Modular Access to Vinyl Cyclopropanes Enabled by Air‐stable Palladium(I) Dimer Catalysis While vinyl cyclopropanes are valuable functional groups in drugs or natural products as well as established precursors to trigger a rich variety of synthetic transformations, their reactive nature can make their installation via direct catalytic approaches challenging. We herein present a modular access to (di)vinyl cyclopropanes under very mild conditions and full conservation of stereochemistry, allowing access to the cis or trans cyclopropane- as well as E or Z vinyl-stereochemical relationships. Our protocol relies on air-stable dinuclear Pd<sup>I</sup> catalysis, which enables rapid (<30 min) and selective access to a diverse range of vinyl cyclopropane motifs at room temperature, even on gram scale. Palladium ; Catalysis ; Dimer ; Modular design ; Chemistry ; Photochemistry ; Polymer chemistry ; Organic chemistry ; Computer science ; Programming language Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Catalytic Alkyne Reactions
Authors: Jessica E. Boles | C. Richard Bennett | Jennifer L. Baker | Kira L. F. Hilton | Hiral A. Kotak | Ewan R. Clark | Yifan Long | Lisa J. White | Hin Yuk Lai | Charlotte K. Hind | J. Mark Sutton | Michelle D. Garrett | Anne Cheasty | Jose L. Ortega‐Roldan | Mark Charles | Cally J. E. Haynes | Jennifer R. Hiscock
Source: Chemical Science (article, 2022-01-01)
Field: Chemistry — Spectroscopy

Establishing the selective phospholipid membrane coordination, permeation and lysis properties for a series of ‘druggable’ supramolecular self-associating antimicrobial amphiphiles The rise of antimicrobial resistance remains one of the greatest global health threats facing humanity. Furthermore, the development of novel antibiotics has all but ground to a halt due to a collision of intersectional pressures. Herein we determine the antimicrobial efficacy for 14 structurally related supramolecular self-associating amphiphiles against clinically relevant Gram-positive methicillin resistant <i>Staphylococcus aureus</i> and Gram-negative <i>Escherichia coli</i>. We establish the ability of these agents to selectively target phospholipid membranes of differing compositions, through a combination of computational host:guest complex formation simulations, synthetic vesicle lysis, adhesion and membrane fluidity experiments, alongside our novel <sup>1</sup>H NMR CPMG nanodisc coordination assays, to verify a potential mode of action for this class of compounds and enable the production of evermore effective next-generation antimicrobial agents. Finally, we select a 7-compound subset, showing two lead compounds to exhibit 'druggable' profiles through completion of a variety of <i>in vivo</i> and <i>in vitro</i> DMPK studies. Druggability ; Amphiphile ; Supramolecular chemistry ; Chemistry ; Phospholipid ; Antimicrobial ; Lysis ; Membrane ; Combinatorial chemistry ; Biochemistry ; Organic chemistry ; Copolymer ; Molecule Molecular Sensors and Ion Detection ; Lipid Membrane Structure and Behavior ; Supramolecular Self-Assembly in Materials
Authors: Ahmad Telfah | Qais M. Al‐Bataineh | Elen Tolstik | Ahmad A. Ahmad | Ahmad Alsaad | Riad Ababneh | Carlos J. Tavares | Roland Hergenröder
Source: Polymer Bulletin (article, 2022-10-14)
Field: Materials Science — Polymers and Plastics

Optical, electrical and chemical properties of PEO:I2 complex composite films Abstract Synthesized PEO:I 2 complex composite films with different I 2 concentrations were deposited onto fused silica substrates using a dip-coating method. Incorporation of PEO films with I 2 increases the electrical conductivity of the composite, reaching a maximum of 46 mS/cm for 7 wt% I 2 . The optical and optoelectronic properties of the complex composite films were studied using the transmittance and reflectance spectra in the UV-Vis region. The transmittance of PEO decreases with increasing I 2 content. From this study, the optical bandgap energy decreases from 4.42 to 3.28 eV as I 2 content increases from 0 to 7 wt%. In addition, the refractive index for PEO films are in the range of 1.66 and 2.00. 1 H NMR spectra of pure PEO film shows two major peaks at 3.224 ppm and 1.038 ppm, with different widths assigned to the mobile polymer chains in the amorphous phase, whereas the broad component is assigned to the more rigid molecules in the crystalline phase, respectively. By adding I 2 to the PEO, both peaks (amorphous and crystal) are shifted to lower NMR frequencies indicating that I 2 is acting as a Lewis acid, and PEO is acting as Lewis base. Hence, molecular iodine reacts favorably with PEO molecules through a charge transfer mechanism, and the formation of triiodide ( $${\mathrm{I}}_{3}^{-}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mi>I</mml:mi> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> <mml:mo>-</mml:mo> </mml:msubsup> </mml:math> ), the iodite ( $${\mathrm{IO}}_{2}^{-}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msubsup> <mml:mi>IO</mml:mi> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> <mml:mo>-</mml:mo> </mml:msubsup> </mml:math> ) anion, $${\mathrm{I}}_{2} \cdot \cdot \cdot \mathrm{ PEO}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>I</mml:mi> <mml:mn>2</mml:mn> </mml:msub> <mml:mo>·</mml:mo> <mml:mo>·</mml:mo> <mml:mo>·</mml:mo> <mml:mi>PEO</mml:mi> </mml:mrow> </mml:math> and $${\mathrm{I}}_{2}^{+} \cdot \cdot \cdot \mathrm{ PEO}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msubsup> <mml:mi>I</mml:mi> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> <mml:mo>+</mml:mo> </mml:msubsup> <mml:mo>·</mml:mo> <mml:mo>·</mml:mo> <mml:mo>·</mml:mo> <mml:mi>PEO</mml:mi> </mml:mrow> </mml:math> complexes. PEO:I 2 complex composite films are expected to be suitable for optical, electrical, and optoelectronic applications. Amorphous solid ; Materials science ; Composite number ; Band gap ; Polymer ; Analytical Chemistry (journal) ; Transmittance ; Molecule ; Crystallography ; Chemistry ; Organic chemistry ; Composite material Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Battery Materials and Technologies
Authors: Tarik Rust | Dimitri Jung | Klaus Langer | Dirk Kuckling
Source: Polymer International (article, 2022-11-01)
Field: Chemistry — Organic Chemistry

Stimuli‐accelerated polymeric drug delivery systems Abstract The controlled delivery of active pharmaceutical ingredients to the site of disease represents a major challenge in drug therapy. Particularly when drugs have to be transported across biological barriers, suitable drug delivery systems are of importance. In recent years responsive delivery systems have been developed which enable a controlled drug release depending on internal or external stimuli such as changes in pH, redox environment or light and temperature. In some studies delivery systems with reactivity against two different stimuli were established either to enhance the response by synergies of the stimuli or to broaden the window of possible trigger events. In the present review numerous exciting developments of pH‐, light‐ and redox‐cleavable polymers suitable for the preparation of smart delivery systems are described. The review discusses the different stimuli that can be used for a controlled drug release of polymer‐based delivery systems. It puts a focus on the different polymers described for the preparation of stimuli‐sensitive systems, their preparation techniques as well as their stimuli‐responsive degradation. © 2022 The Authors. Polymer International published by John Wiley &amp; Sons Ltd on behalf of Society of Industrial Chemistry. Drug delivery ; Smart polymer ; Nanotechnology ; Controlled release ; Drug ; Delivery system ; Polymer ; Chemistry ; Biochemical engineering ; Materials science ; Pharmacology ; Medicine ; Organic chemistry ; Engineering Advanced Polymer Synthesis and Characterization ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Adriana Aurelia Chiş | Anca Maria Arseniu | Claudiu Morgovan | Carmen Maximiliana Dobrea | Adina Frum | Anca Maria Juncan | Anca Butucă | Stéliana Ghibu | Felicia Gabriela Gligor | Luca Liviu Rus
Source: Pharmaceutics (review, 2022-08-25)
Field: Materials Science — Biomaterials

Biopolymeric Prodrug Systems as Potential Antineoplastic Therapy Nowadays, cancer represents a major public health issue, a substantial economic issue, and a burden for society. Limited by numerous disadvantages, conventional chemotherapy is being replaced by new strategies targeting tumor cells. In this context, therapies based on biopolymer prodrug systems represent a promising alternative for improving the pharmacokinetic and pharmacologic properties of drugs and reducing their toxicity. The polymer-directed enzyme prodrug therapy is based on tumor cell targeting and release of the drug using polymer-drug and polymer-enzyme conjugates. In addition, current trends are oriented towards natural sources. They are biocompatible, biodegradable, and represent a valuable and renewable source. Therefore, numerous antitumor molecules have been conjugated with natural polymers. The present manuscript highlights the latest research focused on polymer-drug conjugates containing natural polymers such as chitosan, hyaluronic acid, dextran, pullulan, silk fibroin, heparin, and polysaccharides from <i>Auricularia auricula</i>. Prodrug ; Pullulan ; Context (archaeology) ; Pharmacology ; Drug ; Chitosan ; Chemistry ; Adept ; Nanotechnology ; Medicine ; Materials science ; Biochemistry ; Polysaccharide ; Biology Nanoparticle-Based Drug Delivery ; 3D Printing in Biomedical Research ; biodegradable polymer synthesis and properties
Authors: Íker León | Marco Fusè | Elena R. Alonso | Santiago Mata | Giordano Mancini | Cristina Puzzarini | José L. Alonso | Vincenzo Barone
Source: The Journal of Chemical Physics (article, 2022-07-15)
Field: Chemistry — Spectroscopy

Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine An integrated experimental-computational strategy for the accurate characterization of the conformational landscape of flexible biomolecule building blocks is proposed. This is based on the combination of rotational spectroscopy with quantum-chemical computations guided by artificial intelligence tools. The first step of the strategy is the conformer search and relative stability evaluation performed by means of an evolutionary algorithm. In this step, last generation semiempirical methods are exploited together with hybrid and double-hybrid density functionals. Next, the barriers ruling the interconversion between the low-lying conformers are evaluated in order to unravel the possible fast relaxation paths. The relative stabilities and spectroscopic parameters of the "surviving" conformers are then refined using state-of-the-art composite schemes. The reliability of the computational procedure is further improved by the inclusion of vibrational and thermal effects. The final step of the strategy is the comparison between experiment and theory without any ad hoc adjustment, which allows an unbiased assignment of the spectroscopic features in terms of different conformers and their spectroscopic parameters. The proposed approach has been tested and validated for homocysteine, a highly flexible non-proteinogenic α-amino acid. The synergism of the integrated strategy allowed for the characterization of five conformers stabilized by bifurcated N-H<sub>2</sub>⋯O=C hydrogen bonds, together with an additional conformer involving a more conventional HN⋯H-O hydrogen bond. The stability order estimated from the experimental intensities as well as the number and type of conformers observed in the gas phase are in full agreement with the theoretical predictions. Analogously, a good match has been found for the spectroscopic parameters. Conformational isomerism ; Rotational spectroscopy ; Chemistry ; Computational chemistry ; Relaxation (psychology) ; Spectroscopy ; Quantum chemistry ; Statistical physics ; Chemical physics ; Molecule ; Physics ; Quantum mechanics ; Organic chemistry Molecular Spectroscopy and Structure ; Advanced Chemical Physics Studies ; Spectroscopy and Laser Applications
Authors: Gang Wang | Wei Su | Baoyue Hu | Arwa Abdulkreem AL‐Huqail | Hasan Sh. Majdi | Jari S. Algethami | Yan Jiang | H. Elhosiny Ali
Source: Chemosphere (article, 2022-09-06)
Field: Materials Science — Materials Chemistry

Assessment in carbon-based layered double hydroxides for water and wastewater: Application of artificial intelligence and recent progress Layered double hydroxides ; Nanomaterials ; Dispersion (optics) ; Materials science ; Wastewater ; Nanotechnology ; Chemical engineering ; Process engineering ; Environmental science ; Environmental engineering ; Engineering ; Hydroxide Layered Double Hydroxides Synthesis and Applications ; Magnesium Oxide Properties and Applications
Authors: M. Praveen Kumar | Sarika Raga | S. Chetana | Dinesh Rangappa
Source: IEEE Transactions on Dielectrics and Electrical Insulation (article, 2022-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Realization of Anomalous Microwave Absorption Characteristics of PVB-PEDOT:PSS With Electromagnetic Data-Driven Discovery The minimum reflection loss (RL) value and effective absorption bandwidth (RL ≤ −10 dB) are intrinsically important for electromagnetic (EM) materials. This work demonstrates the RL characteristics of different poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS) weight percentages (wt%) containing polyvinyl butyral (PVB), viz., PVB-PEDOT:PSS system. Unlike conventional studies, herein, through an EM data-driven approach, the RL characteristics of this system is discovered for minimum PEDOT:PSS wt% at minimum thickness in both <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">${X}$ </tex-math></inline-formula> -band (8.2–12.4 GHz) and <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">Ku</i> -band (12.4–18 GHz). This system exhibits a remarkable RL value, −47.5 dB, at 3.9 mm with an excellent effective bandwidth for 0.6% PEDOT:PSS. The EM data-driven discovery also indicates the RL characteristics for increasing 0.1% PEDOT:PSS in the polymer (PVB) matrix. Through this approach (as a proof of principle) the best RL characteristics can be realized for microwave absorption material combinations. PEDOT:PSS ; Materials science ; Poly(3,4-ethylenedioxythiophene) ; Microwave ; Conductive polymer ; Polystyrene sulfonate ; Bandwidth (computing) ; Polymer ; Optoelectronics ; Composite material ; Computer science ; Telecommunications Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Kangkang Zou | He Sun | Xueying Li | Shuang‐Qin Yi | Jie Li | Zisong Zhou | Haolun Wang | Ding‐Xiang Yan
Source: Science China Materials (article, 2022-12-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Extreme environment-bearable polyimide film with a three-dimensional Ag microfiber conductive network for ultrahigh electromagnetic interference shielding Materials science ; EMI ; Electromagnetic shielding ; Electromagnetic interference ; Microfiber ; Electrical conductor ; Composite material ; Electronics ; Polyimide ; Optoelectronics ; Electrical engineering Electromagnetic wave absorption materials ; Advanced Antenna and Metasurface Technologies ; Dielectric materials and actuators
Authors: Yihan Qiu | Xiaoyu Jia | Mei Zhang | Hongwei Li
Source: Nanomaterials (article, 2022-09-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A New Strategy for Fabricating Well-Distributed Polyaniline/Graphene Composite Fibers toward Flexible High-Performance Supercapacitors Fiber-shaped supercapacitors are promising and attractive candidates as energy storage devices for flexible and wearable electric products. However, their low energy density (because their microstructure lacks homogeneity and they have few electroactive sites) restricts their development and application. In this study, well-distributed polyaniline/graphene composite fibers were successfully fabricated through a new strategy of self-assembly in solution combined with microfluidic techniques. The uniform assembly of polyaniline on graphene oxide sheets at the microscale in a water/N-methyl-2-pyrrolidone blended solvent was accompanied by the in situ reduction of graphene oxides to graphene nanosheets. The assembled fiber-shaped supercapacitors with gel-electrolyte exhibit excellent electrochemical performance, including a large specific areal capacitance of 541.2 mF cm<sup>-2</sup>, along with a high energy density of 61.9 µW h cm<sup>-2</sup> at a power density of 294.1 µW cm<sup>-2</sup>. Additionally, they can power an electronic device and blue LED lights for several minutes. The enhanced electrochemical performance obtained is mainly attributed to the homogeneous architecture designed, with an increased number of electroactive sites and a synergistic effect between polyaniline and graphene sheets. This research provides an avenue for the synthesis of fiber-shaped electrochemically active electrodes and may promote the development of future wearable electronics. Supercapacitor ; Graphene ; Polyaniline ; Materials science ; Nanotechnology ; Composite number ; Capacitance ; Electrode ; Electrolyte ; Power density ; Composite material ; Polymer ; Chemistry Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications