jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Qian Wang | Yuanyuan Song | Mungu Kim | Sei Kwang Hahn | Ge Jiang
Source: Biomaterials Research (article, 2023-02-09)
Field: Materials Science — Biomaterials

Effect of chitooligosaccharide on the inhibition of SARS-CoV-2 main protease This study provides the theoretical basis to develop targeted Mpro inhibitors for the screening and application of anti-novel coronavirus drugs. Protease ; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) ; Coronavirus disease 2019 (COVID-19) ; Virology ; 2019-20 coronavirus outbreak ; Chemistry ; Microbiology ; Biology ; Medicine ; Enzyme ; Biochemistry ; Internal medicine Nanocomposite Films for Food Packaging ; Studies on Chitinases and Chitosanases ; Pineapple and bromelain studies
Authors: Marisa O. Pacheco | Henry M. Lutz | Jostin Armada | Nickolas Davies | Isabelle K Gerzenshtein | Alaura S. Cakley | Bruce D. Spiess | Whitney L. Stoppel
Source: Advanced NanoBiomed Research (article, 2023-07-27)
Field: Materials Science — Biomaterials

Silk Fibroin Particles as Carriers in the Development of Hemoglobin‐Based Oxygen Carriers Oxygen therapeutics have a range of applications in transfusion medicine and disease treatment. Synthetic molecules and all-natural or semi-synthetic hemoglobin-based oxygen carriers (HBOCs) have seen success as potential circulating oxygen carriers. However, many early HBOC products stalled in development due to side effects from excess hemoglobin in the blood stream and hemoglobin entering the tissue. To overcome these issues, research has focused on increasing the molecular diameter of hemoglobin by polymerizing hemoglobin molecules or encapsulating hemoglobin in liposomal carriers. This work leverages the properties of silk fibroin, a cytocompatible and non-thrombogenic biopolymer, known to entrap protein-based cargo, to engineer a fully protein-based oxygen carrier. Herein, an all-aqueous solvent evaporation technique was used to form silk particles via phase separation from a bulk polyvinyl alcohol phase (PVA). Particles size was tuned, and particles were formed with and without hemoglobin. The encapsulation efficiency and ferrous state of hemoglobin were analyzed, resulting in 60% encapsulation efficiency and a maximum of 20% ferric hemoglobin, yielding 100 µg/mL active hemoglobin in certain sfHBOC formulations. The system did not elicit a strong inflammation response <i>in vitro</i>, demonstrating the potential for this particle system to serve as an injectable HBOC. Fibroin ; Hemoglobin ; Chemistry ; Polyvinyl alcohol ; Oxygen ; Chemical engineering ; Materials science ; SILK ; Organic chemistry ; Composite material Silk-based biomaterials and applications ; Electrospun Nanofibers in Biomedical Applications ; RNA Interference and Gene Delivery
Authors: Tao Wen | Xinjie Ma | Yingzhong Huo | Ruoxuan Guo | Sai Zhang | Yanan Han | Yang Liu | Yuejie Ai | Xiangke Wang
Source: Environmental Science Advances (article, 2023-11-28)
Field: Chemistry — Inorganic Chemistry

Identification of oxygen sites in β-ketoenamine-linked covalent organic frameworks for highly efficient uranium adsorption through experimental and theoretical studies Anthropogenic activities involving unintended uranium leakage from nuclear accidents, large-scale uranium mining, or nuclear weapon production have caused health and environmental concerns. Uranium ; Adsorption ; Identification (biology) ; Covalent bond ; Oxygen ; Chemistry ; Environmental chemistry ; Materials science ; Organic chemistry ; Metallurgy Radioactive element chemistry and processing ; Covalent Organic Framework Applications ; Chemical Synthesis and Characterization
Authors: Ibrahim Asiata Omotayo | Banjo Semire | Oladuji T. Emmanuel | Latona Dayo Felix | Abel Kolawole Oyebamiji | Owonikoko Abayomi Dele | Abdulsalami Ibrahim Olasegun | ADEOYE Morian Dasola | Odunola Olusegun Ayobami
Source: Journal of Taibah University Medical Sciences (article, 2023-05-23)
Field: Chemistry — Organic Chemistry

Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches The calculated ω<sup>-</sup> and ω<sup>+</sup> indicated the electrophilic nature of the compounds; <b>M6</b>, a compound with two NO<sub>2</sub> groups, showed enhanced effects. Molecular electrostatic potential (MEP) analysis indicated that amide and nitro groups on the compounds were centers of electrophilic attacks. The magnitude of the molecular hyperpolarizability suggested that the entire compound had good NLO properties and therefore could be explored as a candidate NLO material. The docking results indicated that these compounds have excellent antioxidant and anti-inflammatory properties. Hyperpolarizability ; Chemistry ; Electrophile ; Density functional theory ; Computational chemistry ; Molecular orbital ; Substituent ; HOMO/LUMO ; Docking (animal) ; Nucleophile ; Stereochemistry ; Molecule ; Organic chemistry ; Polarizability Synthesis and biological activity ; Nonlinear Optical Materials Research ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Zixiang Xu | Zhencai Xu | Dong Zhang
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Spectroscopy

A near infrared fluorescent probe for rapid sensing of peroxynitrite in living cells and breast cancer mice Peroxynitrite (ONOO<sup>-</sup>) plays an essential role in numerous physiological and pathological processes owing to its strong oxidation and nitrification. Many studies have shown that ONOO<sup>-</sup> abnormalities are associated with inflammatory diseases, even cancer, such as arthritis, hepatitis, pneumonia, and breast cancer. Thus, developing a trustworthy technology to monitor ONOO<sup>-</sup> levels is critical in inflammatory or cancer illnesses. Herein, an ultrafast near-infrared (NIR) fluorescent probe (Cy-OH-ONOO) is proposed to detect ONOO<sup>-</sup> within 30 s. The probe's borate moiety is oxidized and separated from Cy-OH-ONOO, releasing a NIR fluorescence signal after interacting with ONOO<sup>-</sup> under physiological circumstances. In addition, the probe displays good selectivity and sensitivity towards ONOO<sup>-</sup> compared to other related biological species. Moreover, it is applied to the image and detects the level fluctuation of ONOO<sup>-</sup> in living cells and breast cancer mice based on excellent features with high biocompatibility and low toxicity of the developed probe. Therefore, Cy-OH-ONOO could serve as a powerful imaging tool to understand the correlation of ONOO<sup>-</sup> with inflammatory or breast cancer pathophysiological processes and to assess ONOO<sup>-</sup> levels in cellular oxidative stress. Peroxynitrite ; Fluorescence ; Chemistry ; Cancer ; Breast cancer ; Biophysics ; Photochemistry ; Biochemistry ; Medicine ; Biology ; Internal medicine ; Enzyme ; Superoxide Molecular Sensors and Ion Detection ; Nitric Oxide and Endothelin Effects ; Sulfur Compounds in Biology
Authors: Xueying Li | Ying Zhang | Jiuxing Jiang | Yongtao Yao | Xunjun He
Source: Nanomaterials (article, 2023-11-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Full-Space Wavefront Shaping of Broadband Vortex Beam with Switchable Terahertz Metasurface Based on Vanadium Dioxide Currently, vortex beams are extensively utilized in the information transmission and storage of communication systems due to their additional degree of freedom. However, traditional terahertz metasurfaces only focus on the generation of narrowband vortex beams in reflection or transmission mode, which is unbeneficial for practical applications. Here, we propose and design terahertz metasurface unit cells composed of anisotropic <i>Z</i>-shaped metal structures, two dielectric layers, and a VO<sub>2</sub> film layer. By utilizing the Pancharatnam-Berry phase theory, independent control of a full 2π phase over a wide frequency range can be achieved by rotating the unit cell. Moreover, the full-space mode (transmission and reflection) can also be implemented by utilizing the phase transition of VO<sub>2</sub> film. Based on the convolution operation, three different terahertz metasurfaces are created to generate vortex beams with different wavefronts in full-space, such as deflected vortex beams, focused vortex beams, and non-diffraction vortex beams. Additionally, the divergences of these vortex beams are also analyzed. Therefore, our designed metasurfaces are capable of efficiently shaping the wavefronts of broadband vortex beams in full-space, making them promising applications for long-distance transmission, high integration, and large capacity in 6G terahertz communications. Terahertz radiation ; Wavefront ; Optics ; Optical vortex ; Vortex ; Physics ; Reflection (computer programming) ; Transmission (telecommunications) ; Beam (structure) ; Diffraction ; Optoelectronics ; Computer science ; Telecommunications Metamaterials and Metasurfaces Applications ; Orbital Angular Momentum in Optics ; Advanced Antenna and Metasurface Technologies
Authors: Jiadong Chen | Samuel R. Cross | Lincoln J. Miara | Jeong‐Ju Cho | Yan Wang | Wenhao Sun
Source: arXiv (Cornell University) (preprint, 2023-04-03)
Field: Materials Science — Materials Chemistry

Navigating phase diagram complexity to guide robotic inorganic materials synthesis Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is impeded by undesired byproduct phases, which can kinetically trap reactions in an incomplete non-equilibrium state. We present a thermodynamic strategy to navigate high-dimensional phase diagrams in search of precursors that circumvent low-energy competing byproducts, while maximizing the reaction energy to drive fast phase transformation kinetics. Using a robotic inorganic materials synthesis laboratory, we perform a large-scale experimental validation of our precursor selection principles. For a set of 35 target quaternary oxides with chemistries representative of intercalation battery cathodes and solid-state electrolytes, we perform 224 reactions spanning 27 elements with 28 unique precursors. Our predicted precursors frequently yield target materials with higher phase purity than when starting from traditional precursors. Robotic laboratories offer an exciting new platform for data-driven experimental science, from which we can develop new insights into materials synthesis for both robot and human chemists. Realization (probability) ; Phase diagram ; Battery (electricity) ; Materials science ; Phase (matter) ; Nanotechnology ; Electrolyte ; Computer science ; Process engineering ; Chemistry ; Thermodynamics ; Organic chemistry ; Engineering ; Mathematics ; Physics ; Physical chemistry Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Polyoxometalates: Synthesis and Applications
Authors: Henryka Danuta Stryczewska | Oleksandr Boiko | Mariusz Stępień | Paweł Lasek | Masaaki Yamazato | Akira Higa
Source: Energies (article, 2023-06-06)
Field: Materials Science — Materials Chemistry

Selected Materials and Technologies for Electrical Energy Sector Ensuring the energy transition in order to decrease CO2 and volatile organic compounds emissions and improve the efficiency of energy processes requires the development of advanced materials and technologies for the electrical energy sector. The article reviews superconducting materials, functional nanomaterials used in the power industry mainly due to their magnetic, electrical, optical, and dielectric properties and the thin layers of amorphous carbon nitride, which properties make them an important material from the point of view of environmental protection, optoelectronic, photovoltaic and energy storage. The superconductivity-based technologies, material processing, and thermal and nonthermal plasma generation have been reviewed as technologies that can be a solution to chosen problems in the electrical energy sector and environment. The study explains directly both—the basics and application potential of low and high-temperature superconductors as well as peculiarities of the related manufacturing technologies for Roebel cables, 1G and 2G HTS tapes, and superconductor coil systems. Among the superconducting materials, particular attention was paid to the magnesium di-boride MgB2 and its potential applications in the power industry. The benefits of the use of carbon films with amorphous structures in electronics, sensing technologies, solar cells, FETs, and memory devices were discussed. The article provides the information about most interesting, from the R&amp;D point of view, groups of materials for PV applications. It summarises the advantages and disadvantages of their use regarding commercial requirements such as efficiency, lifetime, light absorption, impact on the environment, costs of production, and weather dependency. Silicon processing, inkjet printing, vacuum deposition, and evaporation technologies that allow obtaining improved and strengthened materials for solar cell manufacturing are also described. In the case of the widely developed plasma generation field, waste-to-hydrogen technology including both thermal and non-thermal plasma techniques has been discussed. The review aims to draw attention to the problems faced by the modern power industry and to encourage research in this area because many of these problems can only be solved within the framework of interdisciplinary and international cooperation. Engineering physics ; Materials science ; Electronics ; Process engineering ; Photovoltaic system ; Energy transformation ; Nanotechnology ; Renewable energy ; Electrical engineering ; Engineering ZnO doping and properties ; Diamond and Carbon-based Materials Research ; Catalytic Processes in Materials Science
Authors: Arun Banotra | Vishal Singh | Sukhan Lee | Usha Parihar | Ajay Singh | Seema Gautam | Sanjeev K. Sharma | Hidemitsu Furukawa | Ajit Khosla
Source: ECS Journal of Solid State Science and Technology (article, 2023-05-18)
Field: Materials Science — Materials Chemistry

Impact of rGO Concentration on the Physical Characteristics of CuO/rGO Nanocomposite for Sensing and Optoelectronic Applications Facile synthesis demonstrated formation of CuO/rGO composite for enhanced optical and electrical characteristics for sensing and photonic devices. CuO nanoparticles synthesized using sol-gel method and various rGO percentages (10%–30%) were loaded to form composite via ultra-sonic assisted technique. Structural study using XRD and TEM confirms the formation of CuO polyhedral nanoparticles with monoclinic structure showing deviations in the unit cell parameters, crystallite size, axis strain. These deviations cause transformation of polyhedral particles into rod shaped nanocomposites with embedded CuO single crystals with changed rGO. X-ray photoelectron spectroscopy showed varied elemental composition of CuO/rGO nanocomposites having Cu 2+ chemical state. Optical measurements exhibit modified direct (1.54 eV–1.51 eV) and indirect bandgap (1.38 eV–1.31 eV) having higher absorption in Visible to NIR region for photovoltaic applications. Raman spectroscopy and FTIR confirms the presence of Raman active bands and functional groups corresponding to Cu-O. Electrical measurements shows decreased resistance with increased incorporation of rGO. The higher presence of oxygen sites and low resistance facilitate easy electron transport alongwith an optimum bandgap (1.51 eV) and higher absorption in Visible to NIR region showed possible utility of the grown nanoparticles and composites in gas/photo sensing and optoelectronic applications. Materials science ; Raman spectroscopy ; Nanocomposite ; Band gap ; Crystallite ; X-ray photoelectron spectroscopy ; Monoclinic crystal system ; Composite number ; Absorption (acoustics) ; Nanoparticle ; Absorption spectroscopy ; Fourier transform infrared spectroscopy ; Spectroscopy ; Chemical engineering ; Nanotechnology ; Optoelectronics ; Composite material ; Crystal structure ; Crystallography ; Optics ZnO doping and properties ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Vitthal B. Saptal | Vincenzo Ruta | Mark A. Bajada | Gianvito Vilé
Source: Angewandte Chemie (article, 2023-03-15)
Field: Chemistry — Inorganic Chemistry

Single‐Atom Catalysis in Organic Synthesis Abstract Single‐atom catalysts hold the potential to significantly impact the chemical sector, pushing the boundaries of catalysis in new, uncharted directions. These materials, featuring isolated metal species ligated on solid supports, can exist in many coordination environments, all of which have shown important functions in specific transformations. Their emergence has also provided exciting opportunities for mimicking metalloenzymes and bridging the gap between homogeneous and heterogeneous catalysis. This Review outlines the impressive progress made in recent years regarding the use of single‐atom catalysts in organic synthesis. We also illustrate potential knowledge gaps in the search for more sustainable, earth‐abundant single‐atom catalysts for synthetic applications. Catalysis ; Homogeneous ; Atom (system on chip) ; Bridging (networking) ; Nanotechnology ; Homogeneous catalysis ; Organic synthesis ; Chemistry ; Combinatorial chemistry ; Atom economy ; Biochemical engineering ; Materials science ; Organic chemistry ; Computer science ; Physics ; Engineering Asymmetric Hydrogenation and Catalysis ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Zhipeng Zheng | Yijing Huang | Feng Wu | Han Zhang | Zheyu Fang
Source: Science China Information Sciences (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Multidimensional modulation of light fields via a combination of two-dimensional materials and meta-structures Nanotechnology ; Computer science ; Field (mathematics) ; Modulation (music) ; Materials science ; Physics ; Mathematics 2D Materials and Applications ; Plasmonic and Surface Plasmon Research ; Metamaterials and Metasurfaces Applications
Authors: Hanzhe Liu | Jonathan M. Michelsen | Jocelyn Mendes | Isabel Klein | Sage R. Bauers | Jake M. Evans | Andriy Zakutayev | Scott K. Cushing
Source: The Journal of Physical Chemistry Letters (article, 2023-02-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Measuring Photoexcited Electron and Hole Dynamics in ZnTe and Modeling Excited State Core-Valence Effects in Transient Extreme Ultraviolet Reflection Spectroscopy Transient extreme ultraviolet (XUV) spectroscopy is becoming a valuable tool for characterizing solar energy materials because it can separate photoexcited electron and hole dynamics with element specificity. Here, we use surface-sensitive femtosecond XUV reflection spectroscopy to separately measure photoexcited electron, hole, and band gap dynamics of ZnTe, a promising photocathode for CO<sub>2</sub> reduction. We develop an ab initio theoretical framework based on density functional theory and the Bethe-Salpeter equation to robustly assign the complex transient XUV spectra to the material's electronic states. Applying this framework, we identify the relaxation pathways and quantify their time scales in photoexcited ZnTe, including subpicosecond hot electron and hole thermalization, surface carrier diffusion, ultrafast band gap renormalization, and evidence of acoustic phonon oscillations. Excited state ; Extreme ultraviolet ; Spectroscopy ; Valence (chemistry) ; Atomic physics ; Reflection (computer programming) ; Ultraviolet ; Materials science ; Electron ; Molecular physics ; Physics ; Optics ; Optoelectronics ; Quantum mechanics Ga2O3 and related materials ; Advanced Semiconductor Detectors and Materials ; Photocathodes and Microchannel Plates
Authors: Loubna Bendaoudi | Tarik Ouahrani | Ayoub Daouli | Benali Rerbal | Reda M. Boufatah | Ángel Morales‐García | R. Franco | Zeyneb Bedrane | Michaël Badawi | Daniel Errandonea
Source: Dalton Transactions (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Electronic and electrocatalytic properties of PbTiO<sub>3</sub>: unveiling the effect of strain and oxygen vacancy First-principles calculations based on density-functional theory have been used to investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic, and electrocatalytic properties of PbTiO<sub>3</sub> oxide. Our results show that PbTiO<sub>3</sub> has a high exciton binding energy and a band gap that can be easily moderated with different strain regimes. From a reactivity viewpoint, the highly exothermic adsorption of hydrogen atoms in both pristine and strained PbTiO<sub>3</sub> structures does not make it a potential electrocatalyst for the hydrogen evolution reaction. Fortunately, the presence of oxygen vacancies on the PbTiO<sub>3</sub> surface induces moderate adsorption energies, making the reduced PbTiO<sub>3</sub> suitable for hydrogen evolution reaction processes. Density functional theory ; Strain (injury) ; Vacancy defect ; Materials science ; Oxide ; Electronic structure ; Oxygen ; Condensed matter physics ; Chemical physics ; Computational chemistry ; Chemistry ; Physics ; Metallurgy Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials
Authors: Mélanie François | Victoire Lescure | Olivier Heintz | L. Combemale | Frédéric Demoisson | Gilles Caboche
Source: Ceramics International (article, 2023-05-08)
Field: Materials Science — Materials Chemistry

Synthesis of Y-doped BaZrO3 proton conducting electrolyte material by a continuous hydrothermal process in supercritical conditions: Investigation of the formation mechanism and electrochemical performance Materials science ; Supercritical fluid ; X-ray photoelectron spectroscopy ; Dielectric spectroscopy ; Hydrothermal circulation ; Chemical engineering ; Oxide ; Electrolyte ; Electrochemistry ; Hydrothermal synthesis ; Conductivity ; Analytical Chemistry (journal) ; Metallurgy ; Physical chemistry ; Electrode ; Chemistry ; Chromatography Advancements in Solid Oxide Fuel Cells ; Electronic and Structural Properties of Oxides ; Catalysis and Oxidation Reactions