jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Kumar Dilip Ashtekar | Hadi Gholami | Mehdi Moemeni | Ankush Chakraborty | Lindsey Kiiskila | Xinliang Ding | Edmond Toma | Christopher D. Rahn | Babak Borhan
Source: Angewandte Chemie (article, 2021-12-09)
Field: Chemistry — Organic Chemistry

A Mechanistically Inspired Halenium Ion Initiated Spiroketalization: Entry to Mono‐ and Dibromospiroketals Abstract Employing halenium affinity ( HalA ) as a guiding tool, the weak nucleophilic character of alkyl ketones was modulated by the templating effect of a tethered 2‐tetrahydropyranyl(THP)‐protected alcohol towards realizing a bromenium ion initiated spiroketalization cascade. Addition of ethanol aided an early termination of the cascade by scavenging the THP group after the halofunctionalization stage, furnishing monobromospiroketals. Alternatively, exclusion of ethanol from the reaction mixture biased the transient oxocarbenium towards α‐deprotonation that precedes a second bromofunctionalization event thus, furnishing dibrominated spiroketals. The regio‐ and stereoselectivity exploited in the current methodology provides a novel and rapid access to the dibrominated spiroketal motifs exhibited by several natural products. Oxocarbenium ; Chemistry ; Deprotonation ; Stereoselectivity ; Cascade ; Nucleophile ; Nucleophilic addition ; Alcohol ; Alkyl ; Combinatorial chemistry ; Stereochemistry ; Ion ; Organic chemistry ; Catalysis Synthesis of Indole Derivatives ; Marine Toxins and Detection Methods ; Oxidative Organic Chemistry Reactions
Authors: Pavlidaki, Alexia
Source:  (article, 2021-08-30)
Field: Chemistry — Spectroscopy

Un nouveau facteur de transcription, conservé au cours de l’évolution, qui régule la réponse inflammatoire La réponse immunitaire est un mécanisme ancestral des organismes vivants et les voies moléculaires contrôlant l'hématopoïèse sont conservées. Le facteur de transcription Gcm est exprimé et requis dans la glie et les hémocytes des mouches, les cellules charognards agissant à l'intérieur et à l'extérieur du système nerveux central (SNC). Notre laboratoire a montré que dans les hémocytes, Gcm agit comme un inhibiteur de la voie JAK/STAT. Mon objectif était d'évaluer le rôle et la conservation évolutive du gène gcm dans le système immunitaire des mammifères. J'ai utilisé un modèle de souris mutant pour mGcm2 des cellules immunitaires du SNC, microglies. Mes résultats ont montré que mGcm2 est exprimé dans le cerveau âgé de souris. De plus, la microglie mutante mGcm2 montre une morphologie pro-inflammatoire et une expression de gènes pro-inflammatoires accrues par rapport au témoin. Ces résultats suggèrent que chez les mammifères, le Gcm possède de propriétés anti-inflammatoires. Animal model ; Renal tubule ; GCM transcription factors Mass Spectrometry Techniques and Applications ; thermodynamics and calorimetric analyses ; Analytical Chemistry and Sensors
Authors: Jonathan Martínez‐Fábregas | Elizabeth Pöhler | Ignacio Moraga
Source: STAR Protocols (article, 2021-03-30)
Field: Chemistry — Spectroscopy

Identifying cytokine signaling signatures in primary human Th-1 cells by phospho-proteomics analysis Stable isotope labeling by amino acid-based high-resolution phosphoproteomics is a powerful technique that allows for direct comparison of cells stimulated under different experimental conditions. This feature makes it the ideal methodology to identify cytokine signaling networks. Here, we present an optimized protocol for the isolation and identification of phosphopeptides from IL-6-stimulated primary human Th-1 cells. For complete details on the use and execution of this protocol, please refer to Martinez-Fabregas et al. (2020). Phosphoproteomics ; Proteomics ; Computational biology ; Cytokine ; Stable isotope labeling by amino acids in cell culture ; Primary (astronomy) ; Computer science ; Identification (biology) ; Chemistry ; Biology ; Cell biology ; Phosphorylation ; Molecular biology ; Biochemistry ; Immunology ; Protein phosphorylation ; Physics ; Gene ; Protein kinase A Advanced Proteomics Techniques and Applications ; interferon and immune responses ; Chemokine receptors and signaling
Authors: Annabella Orsini
Source: Digital Commons - Ursinus (Ursinus College) (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Advancement in Infrared Optics Through the Exploration of Solution Derived Arsenic Selenide (As2Se3) Thin Films There are great opportunities for advancement in the realm of infrared (IR) optics through the use of chalcogenide glasses (ChGs). The development of IR optics using ChGs is important for applications in search and rescue operations, firefighting efforts, medical imaging, and satellites. Instead of creating bulky, expensive, single crystal IR glasses, ChGs can be deposited as thin films by solution derived (SD) spin or dip coating. Our research takes a multidisciplinary approach to investigate ChGs thin films using physics, chemistry, optics, and materials science. Infrared ; Selenide ; Optics ; Zinc selenide ; Arsenic ; Materials science ; Optoelectronics ; Physics ; Metallurgy ; Selenium Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Nassima Benchtaber | David Sánchez | Llorenç Serra
Source: Physical review. B./Physical review. B (preprint, 2021-10-11)
Field: Materials Science — Materials Chemistry

Scattering of topological kink-antikink states in bilayer graphene structures Gapped bilayer graphene can support the presence of intragap states due to kink gate potentials applied to the graphene layers. Electrons in these states display valley-momentum locking, which makes them attractive for topological valleytronics. Here, we show that kink-antikink local potentials enable modulated scattering of topological currents. We find that the kink-antikink coupling leads to anomalous steps in the junction conductance. Further, when the constriction detaches from the propagating modes, forming a loop, the conductance reveals the system energy spectrum. Remarkably, these kink-antikink devices can also work as valley filters with tiny magnetic fields by tuning a central gate. Valleytronics ; Conductance ; Bilayer graphene ; Physics ; Scattering ; Coupling (piping) ; Condensed matter physics ; Electron ; Topological defect ; Topology (electrical circuits) ; Graphene ; Materials science ; Quantum mechanics ; Ferromagnetism Graphene research and applications ; Quantum and electron transport phenomena ; Molecular Junctions and Nanostructures
Authors: Ricardo Serpell | Daia Zwicky
Source: SSRN Electronic Journal (article, 2021-01-01)
Field: Materials Science — Polymers and Plastics

Low-Energy Lightweight Aggregates by Cold Bonding of Biomass Wastes: Effects of Raw Material Proportion Adjustments on Product Properties Raw material ; Biomass (ecology) ; Product (mathematics) ; Waste management ; Materials science ; Environmental science ; Pulp and paper industry ; Engineering ; Chemistry ; Mathematics ; Organic chemistry Natural Fiber Reinforced Composites ; Materials Engineering and Processing ; Recycling and utilization of industrial and municipal waste in materials production
Authors: Vladimir V. Fomichev | Denis A. Pakholik | Oleg Yur’evich Kochnov | Nikita Vasilyevich Kuznetsov | Mikhail Vladimirovich Haritonov | Vyacheslav Viktorovich Nichugovskii
Source: Izvestiya Wysshikh Uchebnykh Zawedeniy Yadernaya Energetika (article, 2021-12-01)
Field: Materials Science — Materials Chemistry

Evaluation of the Permissible 99Mo Activity in the KL-15 Container in the Design of Transportation and Process Scheme The IAEA provides for the application of the standards and, under the terms of Articles III and VIII.C of its Statute, makes available and fosters the exchange of information relating to peaceful nuclear activities and serves as an intermediary among its Member States for this purpose.Reports on safety in nuclear activities are issued as Safety Reports, which provide practical examples and detailed methods that can be used in support of the safety standards.Other safety related IAEA publications are issued as Emergency Preparedness and Response publications, Radiological Assessment Reports, the International Nuclear Safety Group's INSAG Reports, Technical Reports and TECDOCs.The IAEA also issues reports on radiological accidents, training manuals and practical manuals, and other special safety related publications. Container (type theory) ; Scheme (mathematics) ; Process (computing) ; Computer science ; Reliability engineering ; Environmental science ; Transport engineering ; Engineering ; Mathematics ; Mechanical engineering ; Operating system Graphite, nuclear technology, radiation studies ; Nuclear and radioactivity studies ; Nuclear reactor physics and engineering
Authors: Marc Vila | José H. García | Stephan Roche
Source: Physical review. B./Physical review. B (preprint, 2021-10-21)
Field: Chemistry — Physical and Theoretical Chemistry

Valley-polarized quantum anomalous Hall phase in bilayer graphene with layer-dependent proximity effects Realizations of some topological phases in two-dimensional systems rely on the challenge of jointly incorporating spin-orbit and magnetic exchange interactions. Here, we predict the formation and control of a fully valley-polarized quantum anomalous Hall effect in bilayer graphene, by separately imprinting spin-orbit and magnetic proximity effects in different layers. This results in varying spin splittings for the conduction and valence bands, which gives rise to a topological gap at a single Dirac cone. The topological phase can be controlled by a gate voltage and switched between valleys by reversing the sign of the exchange interaction. By performing quantum transport calculations in disordered systems, the chirality and resilience of the valley-polarized edge state are demonstrated. Our findings provide a promising route to engineer a topological phase that could enable low-power electronic devices and valleytronic applications as well as putting forward layer-dependent proximity effects in bilayer graphene as a way to create versatile topological states of matter. Bilayer graphene ; Condensed matter physics ; Graphene ; Physics ; Quantum anomalous Hall effect ; Quantum Hall effect ; Topology (electrical circuits) ; Quantum spin Hall effect ; Quantum mechanics ; Electron Advanced Physical and Chemical Molecular Interactions ; Graphene research and applications ; Chemical and Physical Properties of Materials
Authors: Yechuan Zhu | Xiaolin Chen | Weizheng Yuan | Zhiqin Chu | Kwok‐Yin Wong | Dangyuan Lei | Yiting Yu
Source: Opto-Electronic Advances (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A waveguide metasurface based quasi-far-field transverse-electric superlens The imaging capability of conventional lenses is mainly limited by the diffraction of light, and the so-called superlens has been developed allowing the recovery of evanescent waves in the focal plane. However, the remarkable focusing behavior of the superlens is greatly confined in the near-field regime due to the exponential decay of evanescent waves. To tackle this issue, we design a waveguide metasurface-based superlens with an extraordinary quasi-far-field focusing capability beyond the diffraction limit in the present work. Specifically, we analyze the underlying physical mechanism and provide experimental verification of the proposed superlens. The metasurface superlens is formed by an array of gradient nanoslits perforated in a gold slab, and supports transverse-electric (TE) waveguide modes under linearly polarized illumination along the long axis of the slits. Numerical results illustrate that exciting such TE waveguide modes can modulate not only optical phase but also evanescent waves. Consequently, some high-spatial-frequency waves can contribute to the focusing of the superlens, leading to the quasi-far-field super-resolution focusing of light. Under 405 nm illumination and oil immersion, the fabricated superlens shows a focus spot of 98 nm (i.e. <em>λ</em>/4.13) at a focal distance of 1.49 μm (i.e. 3.68<em>λ</em>) using an oil immersion objective, breaking the diffraction limit of <em>λ</em>/2.38 in the quasi-far field regime. The developed metasurface optical superlens with such extraordinary capabilities promises exciting avenues to nanolithography and ultra-small optoelectronic devices. Superlens ; Optics ; Diffraction ; Transverse plane ; Waveguide ; Evanescent wave ; Physics ; Electric field ; Near and far field ; Finite-difference time-domain method ; Optoelectronics ; Ray Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis
Authors: Cătălin Negoiţă | Mirela Praisler | Iulia-Florentina Darie
Source: MATEC Web of Conferences (article, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Automatic identification of hallucinogenic amphetamines based on their ATR-FTIR spectra processed with Convolutional Neural Networks New psychoactive drugs that are leading to severe intoxications are constantly seized on the European black market. Recent studies indicate that most of these new substances are synthetic cannabinoids and hallucinogenic amphetamines. In this study, we are presenting the results obtained with an expert system that was built to identify automatically the class identity of these types of drugs of abuse, based on their Attenuated Total Reflection-Fourier Transform Infrared (ATR-FTIR) spectra processed with Convolutional Neural Networks (CNNs). CNNs have been applied with great success in recent years in various computer applications, such as image classification, but little work has been done in using this kind of deep learning models for spectral data classification. The aim of this study was to improve the detection accuracy (classification performance) that we have already obtained with other statistical mathematics and artificial intelligence techniques. The performances of the CNN system are discussed in comparison with those of the later models. Convolutional neural network ; Artificial intelligence ; Pattern recognition (psychology) ; Attenuated total reflection ; Computer science ; Identification (biology) ; Artificial neural network ; Machine learning ; Chemistry ; Infrared spectroscopy ; Organic chemistry Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Metabolomics and Mass Spectrometry Studies
Authors: Оксана Богомоловa | A. V Zhidelev
Source: E3S Web of Conferences (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Construction of plastic deformation areas in a homogeneous base of strip foundation The article discusses two approaches to the question of plastic deformations constructing areas in a homogeneous baseof a strip foundation: a trivial approach based on the use of the Coulomb plasticity condition, and the approach proposed by the authors based on the approximate analytical solution of the theory of elasticity and the theory of soil plasticity mixed problem. It has been established that the “Coulomb” regions, which originally generated under the edges of the strip load, close under the basement as it increases and form a single crescent-shaped plastic area. Plastic areas built on the basis of a mixed solution develop inward and outward from the foundation. Their closure under the foundation occurs at the beginning of the soil uplift process under the foundation, which is accompanied by the appearance of deep heaving zones (Fig. 8; 9). All other things being equal, the “Coulomb” regions are much larger in size and extend to a greater depth than the regions constructed on the basis of a mixed solution of the theory of elasticity and the theory of soil plasticity problem. The elastic soil core, enveloped by “Coulomb” plastic areas, has a shape close to the shape of a half ellipse or a curved trapezoid, and, alternatively, has the shape of an isosceles triangle with concave lateral sides. If we construct the regions of plastic deformations at the base of a strip foundation using the Coulomb plasticity condition, or apply a solution to a mixed problem, then, all other things being equal, the sizes of the “Coulomb” regions, the “rate” of their development and sensitivity to changes in the value of the lateral pressure coefficient of the soil will always be more than in the alternative case. If the value of the ultimate load is taken as its value corresponding to the closure of the plastic areas under the foundation, then the mixed solution of the theory of elasticity and the theory of plasticity of soils problem gives higher (≥500%) the values of the latter. When finding the value of the bearing capacity of the strip foundation base, it is recommended to apply the solutions of the corresponding problems in the elastoplastic (mixed) formulation, since their results, and this has been shown in the work, are in satisfactory agreement with the experimental data. Plasticity ; Coulomb ; Foundation (evidence) ; Ellipse ; Homogeneous ; Geometry ; Mohr–Coulomb theory ; Geotechnical engineering ; Mathematics ; Structural engineering ; Physics ; Materials science ; Geology ; Engineering ; Finite element method ; Statistical physics ; Geography ; Composite material Structural mechanics and materials ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Mechanical Systems and Engineering
Authors: William Ratcliff | Paul Kienzle | Kate Meuse | Jessica Opsahl‐Ong | R. V. Paul Cho | Joseph F. Rath | Abigail Wilson | Telon Yan
Source: Bulletin of the American Physical Society (article, 2021-03-16)
Field: Materials Science — Materials Chemistry

Using Reinforcement Learning to Optimize Crystal Structure Determination Reinforcement learning ; Reinforcement ; Materials science ; Computer science ; Artificial intelligence ; Composite material Crystallization and Solubility Studies
Authors: Sarath Swaminathan | Victoria A. Piunova | Krystelle Lionti | Chinyere Nwabugwu | Daniel P. Sanders | D. V. Zubarev
Source: Bulletin of the American Physical Society (article, 2021-03-17)
Field: Chemistry — Spectroscopy

Meta-Reinforcement Learning as the Driver of Data Acquisition in Autonomous Polymer Discovery Reinforcement learning ; Reinforcement ; Data acquisition ; Computer science ; Artificial intelligence ; Psychology ; Social psychology Analytical Chemistry and Chromatography ; Statistical and Computational Modeling ; Machine Learning in Materials Science
Authors: Ting Liang | Ke Xu | Meng Han | Yimin Yao | Zhisen Zhang | Xiaoliang Zeng | Jianbin Xu | Jianyang Wu
Source: arXiv (Cornell University) (preprint, 2021-12-27)
Field: Materials Science — Materials Chemistry

Abnormally High Thermal Conductivity in Fivefold Twinned Diamond Nanowires Fivefold twins (5FTs), discovered nearly 200 years ago, are a common multiply twinned structure that usually dramatically deteriorate the thermal transport properties of nanomaterials. Here, we report the anomalous thermal conductivity ($κ$) in a novel fivefold twinned diamond nanowires (5FT-DNWs). The $κ$ of 5FT-DNWs is effectively enhanced by the defects of 5FT boundaries, and non-monotonically changes with the cross-sectional area ($\textit{S}$). Above the critical $\textit{S}$ = 7.1 nm$^{2}$, 5FT-DNWs show a constant value of $κ$, whereas below it, there appears a sharp increase in $κ$ with decreasing $\textit{S}$. More importantly, 5FT-DNWs with minimal $\textit{S}$ show a superior $κ$ over the bulk diamond. By confirming the Normal-process-dominated scattering event, it is demonstrated that the phonon hydrodynamic behavior plays a determinative role in abnormally high $κ$ of 5FT-DNWs with small $\textit{S}$. The super-transported phonon hydrodynamic phenomenon unveiled in the twinned diamond nanowires may provide a new route for pursuing highly thermally conductive nanomaterials. Nanowire ; Diamond ; Thermal conductivity ; Condensed matter physics ; Materials science ; Crystal twinning ; Phonon ; Nanotechnology ; Physics ; Composite material ; Microstructure Thermal properties of materials ; Diamond and Carbon-based Materials Research ; Graphene research and applications
Authors: Simon Batzner | Albert Musaelian | Lixin Sun | Mario Geiger | Jonathan P. Mailoa | Mordechai Kornbluth | Nicola Molinari | Tess Smidt | Boris Kozinsky
Source: Nature Communications (article, 2022-05-04)
Field: Materials Science — Materials Chemistry

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations. While most contemporary symmetry-aware models use invariant convolutions and only act on scalars, NequIP employs E(3)-equivariant convolutions for interactions of geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. The method achieves state-of-the-art accuracy on a challenging and diverse set of molecules and materials while exhibiting remarkable data efficiency. NequIP outperforms existing models with up to three orders of magnitude fewer training data, challenging the widely held belief that deep neural networks require massive training sets. The high data efficiency of the method allows for the construction of accurate potentials using high-order quantum chemical level of theory as reference and enables high-fidelity molecular dynamics simulations over long time scales. Equivariant map ; Computer science ; Invariant (physics) ; Artificial neural network ; Representation (politics) ; Ab initio ; Set (abstract data type) ; Theoretical computer science ; Statistical physics ; Algorithm ; Artificial intelligence ; Physics ; Quantum mechanics ; Mathematics Machine Learning in Materials Science ; Topic Modeling ; Protein Structure and Dynamics
Authors: Kamal Choudhary | Brian DeCost | Chi Chen | Anubhav Jain | Francesca Tavazza | Ryan Cohn | Cheol Woo Park | Alok Choudhary | Ankit Agrawal | Simon J. L. Billinge | Elizabeth A. Holm | Shyue Ping Ong | Chris Wolverton
Source: npj Computational Materials (article, 2022-04-05)
Field: Materials Science — Materials Chemistry

Recent advances and applications of deep learning methods in materials science Abstract Deep learning (DL) is one of the fastest-growing topics in materials data science, with rapidly emerging applications spanning atomistic, image-based, spectral, and textual data modalities. DL allows analysis of unstructured data and automated identification of features. The recent development of large materials databases has fueled the application of DL methods in atomistic prediction in particular. In contrast, advances in image and spectral data have largely leveraged synthetic data enabled by high-quality forward models as well as by generative unsupervised DL methods. In this article, we present a high-level overview of deep learning methods followed by a detailed discussion of recent developments of deep learning in atomistic simulation, materials imaging, spectral analysis, and natural language processing. For each modality we discuss applications involving both theoretical and experimental data, typical modeling approaches with their strengths and limitations, and relevant publicly available software and datasets. We conclude the review with a discussion of recent cross-cutting work related to uncertainty quantification in this field and a brief perspective on limitations, challenges, and potential growth areas for DL methods in materials science. Deep learning ; Computer science ; Data science ; Field (mathematics) ; Artificial intelligence ; Identification (biology) ; Generative grammar ; Perspective (graphical) ; Modalities ; Machine learning Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Electron and X-Ray Spectroscopy Techniques