jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Huan Liu
Source: Journal of Quantum Physics and Materials Chemistry (article, 2023-11-20)
Field: Chemistry — Physical and Theoretical Chemistry

Original review of quantum chemistry and 3D modeling of artificial intelligence This article has reviewed the quantum chemistry theories and case studies in the past, attempting to further improve both theories and methods on quantum chemistry, which provides the new design philosophy of 3D modeling technology. Key words: Quantum Chemistry Equations, Chemistry Bond, Chemistry Bond Energy, Electron Cloud, Atomic Orbitals, Molecular Orbitals, Electron and Nuclear Wave Functions. Cognitive science ; Computer science ; Chemistry ; Artificial intelligence ; Computational biology ; Nanotechnology ; Biology ; Psychology ; Materials science History and advancements in chemistry
Authors: David Häusermann | Sam Bodry | Fabian Wiesemüller | Aslan Miriyev | Severin Siegrist | Fan Fu | Sabyasachi Gaan | Matthias M. Koebel | Wim J. Malfait | Shanyu Zhao | Mirko Kovač
Source: Advanced Intelligent Systems (article, 2023-06-13)
Field: Chemistry — Spectroscopy

FireDrone: Multi‐Environment Thermally Agnostic Aerial Robot Deploying robots in extreme environments reduces risks to human lives. However, robot operating conditions are often limited by environmental factors such as extreme temperatures encountered in fire disasters or polar regions. Especially drones face challenges in carrying thermal management systems protecting vital components, due to limited payload capacity compared to ground robots. Herein, a thermally agnostic aerial robot comprising structural thermally insulating material and a phase change material cooling system, inspired by natural thermal regulation principles, is designed, modelled and experimentally validated. Building on the robot development paradigm of physical artificial intelligence, the concurrent development of materials and design enables the creation of novel physiologically adaptive systems. Polyimide aerogel is applied as one of the main structural materials in the drone's design to adapt the robot's structure and properties to extreme temperatures. Glass fiber reinforcement with silica aerogel particles reduces high‐temperature shrinkage and pore structure degradation after exposure to high temperatures and most of the composite aerogel features are preserved. A high technology‐readiness‐level drone prototype, allowing for operation in a broad range of ambient temperatures, is demonstrated. The proposed technology for thermally agnostic drones may unleash the great potential of aerial robotics in multiple industrial and research applications. Aerogel ; Drone ; Robot ; Payload (computing) ; Computer science ; Robotics ; Materials science ; Rescue robot ; Environmental science ; Artificial intelligence ; Aerospace engineering ; Nanotechnology ; Engineering ; Mobile robot Aerogels and thermal insulation ; Solar-Powered Water Purification Methods ; Phase Change Materials Research
Authors: Hao Gu | Shiliang Kang | Yanqing Fu | Linling Tan | Chengwei Gao | Zhuanghao Zheng | Changgui Lin
Source: ACS Applied Materials & Interfaces (article, 2023-12-12)
Field: Materials Science — Materials Chemistry

High Seebeck Coefficient Inorganic Ge<sub>15</sub>Ga<sub>10</sub>Te<sub>75</sub> Core/Polymer Cladding Fibers for Respiration and Body Temperature Monitoring Wearable thermal sensors based on thermoelectric (TE) materials with high sensitivity and temperature resolution are extensively used in medical diagnosis, human-machine interfaces, and advanced artificial intelligence. However, their development is greatly limited by the lack of materials with both a high Seebeck coefficient and superior anticrystallization ability. Here, a new inorganic amorphous TE material, Ge<sub>15</sub>Ga<sub>10</sub>Te<sub>75</sub>, with a high Seebeck coefficient of 1109 μV/K is reported. Owing to the large difference between the glass-transition temperature and initial crystallization temperature, Ge<sub>15</sub>Ga<sub>10</sub>Te<sub>75</sub> strongly inhibits crystallization during fiber fabrication by thermally codrawing a precast rod comprising a Ge<sub>15</sub>Ga<sub>10</sub>Te<sub>75</sub> core and PP polymer cladding. The temperature difference can be effectively transduced into electrical signals to achieve TE fiber thermal sensing with an accurate temperature resolution of 0.03 K and a fast response time of 4 s. It is important to note that after the 1.5 and 5.5 K temperatures changed repeatedly, the TE properties of the fiber demonstrated high stability. Based on the Seebeck effect and superior flexibility of the fibers, they can be integrated into a mask and wearable fabric for human respiration and body temperature monitoring. The superior thermal sensing performance of the TE fibers together with their natural flexibility and scalable fabrication endow them with promising applications in health-monitoring and intelligent medical systems. Materials science ; Cladding (metalworking) ; Seebeck coefficient ; Fabrication ; Thermoelectric effect ; Thermoelectric materials ; Optoelectronics ; Crystallization ; Amorphous solid ; Composite material ; Thermal conductivity ; Chemical engineering Advanced Thermoelectric Materials and Devices ; Advanced Sensor and Energy Harvesting Materials ; Thermal Radiation and Cooling Technologies
Authors: Haoyue Zhang | Zheng Ouyang | Wenpeng Zhang
Source: TrAC Trends in Analytical Chemistry (article, 2023-10-13)
Field: Chemistry — Spectroscopy

Advances in mass spectrometry for clinical analysis: Data acquisition, interpretation and information integration Data acquisition ; Computer science ; Data science ; Data integration ; Data mining ; Computational biology ; Biology Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Yuyi Yan | Fengru Zheng | Boyu Qie | Jiayi Lu | Hao Jiang | Zhiwen Zhu | Qiang Sun
Source: The Journal of Physical Chemistry Letters (article, 2023-03-27)
Field: Materials Science — Materials Chemistry

Triangle Counting Rule: An Approach to Forecast the Magnetic Properties of Benzenoid Polycyclic Hydrocarbons Open-shell benzenoid polycyclic hydrocarbons (BPHs) are promising materials for future quantum applications. However, the search for and realization of open-shell BPHs with desired properties is a challenging task due to the gigantic chemical space of BPHs, requiring new strategies for both theoretical understanding and experimental advancement. In this work, by building a structure database of BPHs through graphical enumeration, performing data-driven analysis, and combining tight-binding and mean-field Hubbard calculations, we discovered that the number of the internal vertices of the BPH graphs is closely correlated to their open-shell characters. We further established a simple rule, the triangle counting rule, to predict the magnetic ground states of BPHs. These findings not only provide a database of open-shell BPHs, but also extend the well-known Lieb's theorem and Ovchinnikov's rule and provide a straightforward method for designing open-shell carbon nanostructures. These insights may aid in the exploration of emerging quantum phases and the development of magnetic carbon materials for technology applications. Computer science ; Shell (structure) ; Realization (probability) ; Simple (philosophy) ; Quantum ; Space (punctuation) ; Physics ; Theoretical computer science ; Materials science ; Mathematics ; Quantum mechanics Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Advanced Chemical Physics Studies
Authors: Wenyu Zhou | Yuping Chen | Luxi Tan | Qing Tang | Chenyang Lu | Lichun Dong
Source: AIChE Journal (article, 2023-04-25)
Field: Materials Science — Materials Chemistry

Understanding the <scp>C</scp><scp>H</scp> activation of methane over single‐atom alloy catalysts by density functional theory calculations Abstract As an important rate‐determining step in the oxidation of methane, the catalytic behaviors of single‐atom alloys (SAAs) on the CH activation reactions have not been fully understood. In this work, density functional theory calculations are performed to investigate the CH activation of methane on a series of SAAs with Cu(111/100) and Ag(111/100) as hosts. The reaction energies and the barriers for the CH dissociation reaction follow the traditional Brønsted–Evans–Polanyi (BEP) relationship, but the deviation from this linearity fitting is relatively large. To better describe the catalytic activity, a new nonlinear binary function is proposed to correlate the reaction barrier with the adsorption energies of *H and *CH 3 products, which has higher correlation than the BEP relationship, and showed more accurate predictions of the CH activation reaction for unknown SAAs catalysis. Such mode might be able to extend to other catalyst systems to achieve large‐scale catalyst screening. Catalysis ; Methane ; Density functional theory ; Chemistry ; Activation energy ; Dissociation (chemistry) ; Atom (system on chip) ; Activation barrier ; Reaction rate ; Physical chemistry ; Adsorption ; Thermodynamics ; Computational chemistry ; Organic chemistry ; Physics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Electrocatalysts for Energy Conversion
Authors: So̷ren Bredmose Simonsen | Zhongtao Ma | Elisabeth Mariegaard | Salvatore De Angelis | Waynah Lou Dacayan | Kristian Mølhave | Christodoulos Chatzichristodoulou
Source: Microscopy Research and Technique (article, 2023-06-20)
Field: Materials Science — Surfaces, Coatings and Films

Ion‐beam deposited platinum as electrical contacting material in <scp><i>operando</i></scp> electron microscopy experiments at elevated temperatures Establishing a stable and well conducting contacting material is critical for operando electron microscopy experiments of electrical and electrochemical devices at elevated temperatures. In this contribution, the nanostructure and electrical conductivity of ion beam deposited Pt are investigated both in vacuum and in oxygen as a function of temperature. Its microstructure is relatively stable up to a temperature of approx. 800°C and up to an applied current density of approx. 100 kA/cm<sup>2</sup> . Its conductivity increases with temperature, attributed to densification, with changes in the hydrocarbon matrix being less important. Recommendations are provided with respect to the Pt deposition parameters in terms of maximizing stability and minimizing electrical resistance. RESEARCH HIGHLIGHTS: It is feasible to use ion beam deposited Pt as electrical contacting material in operando electron microscopy. The deposited Pt is relatively stable up to 800°C and approx. 100 kA/cm<sup>2</sup> . The resistivity can be reduced by increasing the applied ion current during deposition and by thermal annealing at a temperature of 500°C in a few mbar of oxygen. Ion ; Platinum ; Electron microscope ; Materials science ; Scanning electron microscope ; Ion beam ; Microscopy ; Analytical Chemistry (journal) ; Cathode ray ; Chemistry ; Electron ; Optics ; Composite material ; Environmental chemistry ; Physics Electron and X-Ray Spectroscopy Techniques ; Ion-surface interactions and analysis ; Force Microscopy Techniques and Applications
Authors: Ana M. Díez‐Pascual
Source: Macromol—A Journal of Macromolecular Research (article, 2023-04-10)
Field: Chemistry — Analytical Chemistry

Perspectives of Polymers in Forensic Analysis Polymeric materials have recently attracted a lot of attention due to their potential applications in many fields, ranging from biomedicine, the food industry and environmental monitoring to electronic, energy storage and sensing devices. Their versatility, functionalization capability, chemical/physical stability, reusability, long shelf-life, as well as good mechanical and thermal properties, also make them idoneous candidates for use in forensic sciences, which deal with the investigation of crimes, finding relations between evidence and criminals. In particular, molecularly imprinted polymers (MIPs), designed based on the principle of generating template-specific polymeric cavities fitted to the target molecules in the presence of selected chemicals via non-covalent or covalent interactions, are highly suitable for forensic analysis. In addition, their combination with other compounds such as carbon nanomaterials can provide composites with improved properties to be used in the analysis of illicit drugs, doping substances, biological agents, toxins and so forth. In this article, recent applications of polymeric materials in the field of forensic analysis are discussed. The goal is to summarize their current uses and put forth a projection of their potential as promising alternatives for standard competitors. Nanotechnology ; Computer science ; Molecularly imprinted polymer ; Biochemical engineering ; Reusability ; Materials science ; Engineering ; Chemistry Analytical chemistry methods development ; Forensic Toxicology and Drug Analysis ; Forensic Fingerprint Detection Methods
Authors: Ahmed N. Al‐Hakimi | Tahani M. Alresheedi | Reema A. Albarrak
Source: Inorganics (article, 2023-06-07)
Field: Materials Science — Materials Chemistry

The Effect of the Saudi Haloxylon ammodendron Shrub on Silver Nanoparticles: Optimal Biosynthesis, Characterization, Removability of Mercury Ions, Antimicrobial and Anticancer Activities This research provides a sustainable way to treat water by removing heavy metal hazards (mercury ion) and biological pollutants (several strains of bacteria and fungi) through the eco-friendly synthesis of silver nanoparticles using the ethanol extract of the Saudi Haloxylon ammodendron shrub, which is planted in the Qassim desert. Further, this work confirms that these nanoparticles could be used as anticancer materials. The optimization factors of the biosynthesis of silver nanoparticles were studied and obtained (volume ratio = 1:2, pH = 7.5, and temperature = 60 °C). The scanning electron microscope micrographs showed the spherical shape and the huge numbers of silver nanoparticles accumulated, while X-ray diffraction measurements gave the crystal size of these nanoparticles in the range of 10.64 nm. The application findings of these biofabricated silver nanoparticles demonstrated effective detection and removal of different concentrations of mercury ions (0–2500 ppm) from the polluted aqueous solutions. The work revealed that Haloxylon ammodendron extract enhanced the antibacterial and antifungal activities of silver nanoparticles against different strains of bacteria and fungi. As well, the anticancer activity examinations of these nanoparticles and the extract showed good and reasonable results. Silver nanoparticle ; Nanoparticle ; Chemistry ; Nuclear chemistry ; Haloxylon ammodendron ; Metal ions in aqueous solution ; Antimicrobial ; Mercury (programming language) ; Metal ; Nanotechnology ; Botany ; Materials science ; Organic chemistry ; Biology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications
Authors: Mei Bao Lee | Chiew Tin Lee | Guo Ren Mong | William Woei Fong Chong | S.M. Sanip
Source: Materials Today Sustainability (article, 2023-12-22)
Field: Materials Science — Materials Chemistry

A bibliometric analysis on the development trend of graphene-based transparent conductive electrodes (2009–2022) Indium tin oxide ; Graphene ; Nanotechnology ; Materials science ; Optoelectronics ; Engineering physics ; Engineering ; Thin film Graphene research and applications ; Nanowire Synthesis and Applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Dongliang Yu | Qingyu Lu | Yuting Wei | Di Hou | Xingcan Yin | Kunpei Cai | Changyu Qiu | Kaizun Xu
Source: Frontiers in Plant Science (article, 2023-06-14)
Field: Materials Science — Materials Chemistry

Combined analysis of transcriptomics and metabolomics on the cumulative effect of nano-titanium dioxide on mulberry seedlings This study enriches the understanding of the effects of TiO<sub>2</sub> NPs on plants and provides a reference for the comprehensive scientific assessment of the potential risks of nanomaterials on plants. Metabolomics ; Titanium dioxide ; Transcriptome ; Biology ; Nano- ; Botany ; Materials science ; Bioinformatics ; Gene ; Biochemistry ; Gene expression ; Metallurgy Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis ; Medicinal Plants and Neuroprotection
Authors: Jian Zhong | Ziang Li | Yunqi Zheng | Peiheng Jiang | Fang Zhang | Ting Zhang | Yuchen Cui | Zhicheng Zhong | Nuofu Chen | Jikun Chen
Source: Journal of the American Ceramic Society (article, 2023-04-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Extending the metal to insulator transitions of rare‐earth nickelates towards low temperature ranges Abstract Although the d‐band correlated rare‐earth nickelates ( Re NiO 3 ) exhibit broadly adjustable metal to insulator transitions (MIT) that enables emerging correlated electronic applications, it is yet difficult to regulate their associated critical temperature ( T MIT ) below 100 K. Herein, we extend the lower limit in T MIT of Re NiO 3 down to 83 K while maintaining an abrupt switch in resistivity via partial La‐substitution of PrNiO 3 . The near edge X‐ray fine structure analysis and density function theory calculations indicate the strengthening in the metallic orbital configuration and reduction in the ground state band gap via La‐substitution of Re in NdNiO 3 and PrNiO 3 . In contrast, analogous Ce substitution cannot reduce the T MIT of Re NiO 3 owing to its valance variability toward +4, while La partial substitution of Re NiO 3 with middle or heavy rare‐earth (e.g., Sm) easily disturb the co‐occupation of the Re ‐site by the two rare‐earths as one dispersive phase. Non-blocking I/O ; Rare earth ; Condensed matter physics ; Materials science ; Metal–insulator transition ; Mott insulator ; Metal ; Electronic structure ; Band gap ; Physics ; Chemistry ; Metallurgy Magnetic and transport properties of perovskites and related materials ; Advanced Condensed Matter Physics ; Electronic and Structural Properties of Oxides
Authors: Haranath Chinthaginjala | Varalakshmi Bogavalli | Hindustan Abdul Ahad | Jayasree Pathakamuri | Sai Sree Pullaganti | Aswini Gowni | Bandhavi Baktha
Source: Indian Journal of Pharmaceutical Education and Research (article, 2023-12-27)
Field: Chemistry — Organic Chemistry

Nanostructured Lipid Carriers: A Potential Era of Drug Delivery Systems Abstract: Nanotechnology is rapidly evolving in the development of new drug delivery systems. Nanostructured lipid carriers are the second era of Solid Lipid Nanoparticles (SLN). These are the alternative carrier system over the solid lipid nanoparticles. Nanostructured lipid carriers are composed of a mixture of solid and liquid lipids, resulting in a solely crystallized lipid system with various advantages over solid lipid nanoparticles, such as higher drug entrapment efficiency, drug release modification versatility, and improved stability. Lipid biocompatibility is responsible for their evolution as a viable drug delivery technology. It was observed that it had superior qualities to other lipid compositions. Various drug-distribution technologies have arisen in the last few decades, with the improvement of nanoscale drug-delivery devices being a fascinating component of this. This review explains the nanostructured lipid carriers in terms of structure, fabrication methods, characterization, future developments, wide applications, patents, and benefits over first-generation lipid nanoparticles. The review is primarily concerned with the forthcoming view of nanostructured lipid carriers and their specificity for various physiological affinities. Several polymers have been used in the development of nanoparticles for drug delivery research to maximize medicinal effectiveness while limiting negative effects. Because of their biological non-toxicity, non-immunogenicity, and compatibility, nanostructured lipid carriers will be the most intensively studied lipid nanocarrier systems. Keywords: Nanostructured lipid carriers, Nanotechnology, Biocompatibility, Lipid nanocarriers. Solid lipid nanoparticle ; Nanocarriers ; Nanotechnology ; Drug delivery ; Biocompatibility ; Drug carrier ; Nanoparticle ; Materials science ; Nanomedicine ; Drug ; Chemistry ; Pharmacology ; Organic chemistry ; Medicine Synthesis of β-Lactam Compounds ; Cancer Research and Treatment
Authors: Ludovico Aloisio | Matteo Moschetta | Alex Boschi | Ariel García Fleitas | Mattia Zangoli | Ilaria Venturino | Vito Vurro | Arianna Magni | Raffaello Mazzaro | Vittorio Morandi | Andrea Candini | Cosimo D’Andrea | Giuseppe M. Paternò | Massimo Gazzano | Guglielmo Lanzani | Francesca Di Maria
Source: Advanced Materials (article, 2023-06-26)
Field: Materials Science — Biomaterials

Insight on the Intracellular Supramolecular Assembly of DTTO: A Peculiar Example of Cell‐Driven Polymorphism The assembly of supramolecular structures within living systems is an innovative approach for introducing artificial constructs and developing biomaterials capable of influencing and/or regulating the biological responses of living organisms. By integrating chemical, photophysical, morphological, and structural characterizations, it is shown that the cell-driven assembly of 2,6-diphenyl-3,5-dimethyl-dithieno[3,2-b:2',3'-d]thiophene-4,4-dioxide (DTTO) molecules into fibers results in the formation of a "biologically assisted" polymorphic form, hence the term bio-polymorph. Indeed, X-ray diffraction reveals that cell-grown DTTO fibers present a unique molecular packing leading to specific morphological, optical, and electrical properties. Monitoring the process of fiber formation in cells with time-resolved photoluminescence, it is established that cellular machinery is necessary for fiber production and a non-classical nucleation mechanism for their growth is postulated. These biomaterials may have disruptive applications in the stimulation and sense of living cells, but more crucially, the study of their genesis and properties broadens the understanding of life beyond the native components of cells. Supramolecular chemistry ; Materials science ; Nucleation ; Nanotechnology ; Thiophene ; Molecule ; Self-assembly ; Polymorphism (computer science) ; Biophysics ; Chemistry ; Biology ; Biochemistry ; Organic chemistry Supramolecular Self-Assembly in Materials ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry