jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Guillaume Brunin | Francesco Ricci | Viet-Anh Ha | Gian‐Marco Rignanese | Geoffroy Hautier
Source: npj Computational Materials (article, 2019-06-04)
Field: Materials Science — Materials Chemistry

Transparent conducting materials discovery using high-throughput computing Abstract Transparent conducting materials (TCMs) are required in many applications from solar cells to transparent electronics. Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials. Recently, high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery. In this review, we discuss how this approach has been applied for identifying TCMs. We provide a brief overview of the different materials properties of importance for TCMs (e.g., dopability, effective mass, and transparency) and present the ab initio techniques available to assess them. We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing. Finally, we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings. Throughput ; Computer science ; Transparency (behavior) ; Ab initio ; Nanotechnology ; Materials science ; Chemistry ; Telecommunications Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Advanced Memory and Neural Computing
Authors: Jiaqiang Yan | Satoshi Okamoto | Michael A. McGuire | Andrew F. May | R. J. McQueeney | B. C. Sales
Source: Physical review. B./Physical review. B (article, 2019-09-04)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Evolution of structural, magnetic, and transport properties in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>MnBi</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>Te</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> Here, the authors report a thorough study of the evolution of structural, magnetic, and electrical properties of MnBi${}_{2\ensuremath{-}x}$Sb${}_{x}$Te${}_{4}$ single crystals. This investigation reveals an intimate correlation between the structural, magnetic, and transport properties. Partial substitution of Bi by Sb is an effective approach to tuning both the magnetism and the Fermi level, which are two key components of magnetic topological insulators. This work provides an important guide for exploring the topological properties in MnBi${}_{2}$Te${}_{4}$-based materials. The effect of doping on the magnetic properties also suggests complex competing interactions, which should be considered when tuning the magnetic properties. Antiferromagnetism ; Isostructural ; Condensed matter physics ; Magnetic moment ; Anisotropy ; Lattice constant ; Saturation (graph theory) ; Crystallography ; Lattice (music) ; Materials science ; Physics ; Magnetic anisotropy ; Magnetization ; Crystal structure ; Magnetic field ; Chemistry ; Combinatorics Magnetic and transport properties of perovskites and related materials ; Rare-earth and actinide compounds ; Advanced Condensed Matter Physics
Authors: Seoin Back | Kevin Tran | Zachary W. Ulissi
Source: ACS Catalysis (article, 2019-07-15)
Field: Materials Science — Materials Chemistry

Toward a Design of Active Oxygen Evolution Catalysts: Insights from Automated Density Functional Theory Calculations and Machine Learning Developing active and stable oxygen evolution catalysts is a key to enabling various future energy technologies, and the state of the art catalysts are Ir-containing oxide materials. Understanding oxygen chemistry on oxide materials is significantly more complicated than studying transition-metal catalysts for two reasons: the most stable surface coverage under reaction conditions is extremely important but difficult to understand without many detailed calculations, and there are many possible active sites and configurations on O*- or OH*-covered surfaces. We have developed an automated and high-throughput approach to solve this problem and predict OER overpotentials for arbitrary oxide surfaces. We demonstrate this for a number of previously unstudied IrO2 and IrO3 polymorphs and their facets. We discovered that low-index surfaces of IrO2 other than rutile (110) are more active than the most stable rutile (110), and we identified promising active sites of IrO2 and IrO3 that outperform rutile (110) by 0.2 V in theoretical overpotential. On the basis of findings from DFT calculations, we provide catalyst design strategies to improve the catalytic activity of Ir-based catalysts and demonstrate a machine learning model capable of predicting surface coverages and site activity. This work highlights the importance of investigating unexplored chemical space to design promising catalysts. Catalysis ; Overpotential ; Rutile ; Density functional theory ; Oxide ; Oxygen evolution ; Transition metal ; Materials science ; Nanotechnology ; Active site ; Chemistry ; Chemical physics ; Computational chemistry ; Physical chemistry ; Electrochemistry ; Organic chemistry Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Catalytic Processes in Materials Science
Authors: James T. Grist | Mary A. McLean | Frank Riemer | Rolf F. Schulte | Surrin S. Deen | Fulvio Zaccagna | Ramona Woitek | Charlie J. Daniels | Joshua Kaggie | Tomasz Matys | Ilse Patterson | Rhys Slough | Andrew B. Gill | Anita Chhabra | Rose Eichenberger | Marie‐Christine Laurent | Arnaud Comment | Jonathan H. Gillard | Alasdair Coles | Damian J. Tyler | Ian B. Wilkinson | Bristi Basu | David J. Lomas | Martin J. Graves | Kevin M. Brindle | Ferdia A. Gallagher
Source: NeuroImage (article, 2019-01-11)
Field: Chemistry — Spectroscopy

Quantifying normal human brain metabolism using hyperpolarized [1–13C]pyruvate and magnetic resonance imaging Hyperpolarized <sup>13</sup>C Magnetic Resonance Imaging (<sup>13</sup>C-MRI) provides a highly sensitive tool to probe tissue metabolism in vivo and has recently been translated into clinical studies. We report the cerebral metabolism of intravenously injected hyperpolarized [1-<sup>13</sup>C]pyruvate in the brain of healthy human volunteers for the first time. Dynamic acquisition of <sup>13</sup>C images demonstrated <sup>13</sup>C-labeling of both lactate and bicarbonate, catalyzed by cytosolic lactate dehydrogenase and mitochondrial pyruvate dehydrogenase respectively. This demonstrates that both enzymes can be probed in vivo in the presence of an intact blood-brain barrier: the measured apparent exchange rate constant (k<sub>PL</sub>) for exchange of the hyperpolarized <sup>13</sup>C label between [1-<sup>13</sup>C]pyruvate and the endogenous lactate pool was 0.012 ± 0.006 s<sup>-1</sup> and the apparent rate constant (k<sub>PB</sub>) for the irreversible flux of [1-<sup>13</sup>C]pyruvate to [<sup>13</sup>C]bicarbonate was 0.002 ± 0.002 s<sup>-1</sup>. Imaging also revealed that [1-<sup>13</sup>C]pyruvate, [1-<sup>13</sup>C]lactate and [<sup>13</sup>C]bicarbonate were significantly higher in gray matter compared to white matter. Imaging normal brain metabolism with hyperpolarized [1-<sup>13</sup>C]pyruvate and subsequent quantification, have important implications for interpreting pathological cerebral metabolism in future studies. Pyruvate dehydrogenase complex ; Chemistry ; Bicarbonate ; In vivo ; Metabolism ; Human brain ; Lactate dehydrogenase ; Nuclear magnetic resonance ; Magnetic resonance imaging ; Biochemistry ; Medicine ; Enzyme ; Biology ; Neuroscience ; Radiology Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Solid-state spectroscopy and crystallography
Authors: Jeehye Byun | Kai A. I. Zhang
Source: Materials Horizons (article, 2019-09-11)
Field: Materials Science — Materials Chemistry

Designing conjugated porous polymers for visible light-driven photocatalytic chemical transformations A review on the recent developments in controlling the structural, photophysical and electronic properties of conjugated porous polymer (CPP) photocatalysts is presented. Conjugated system ; Polymer ; Photocatalysis ; Materials science ; Porosity ; Visible spectrum ; Nanotechnology ; Photochemistry ; Chemical engineering ; Porous medium ; Optoelectronics ; Organic chemistry ; Chemistry ; Composite material ; Catalysis Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Nicholas E. Jackson | Michael A. Webb | Juan Pablo
Source: Current Opinion in Chemical Engineering (article, 2019-03-01)
Field: Materials Science — Materials Chemistry

Recent advances in machine learning towards multiscale soft materials design Computer science ; Soft materials ; Intuition ; Nanotechnology ; Multiscale modeling ; Material Design ; Soft computing ; Artificial intelligence ; Materials science ; Artificial neural network ; Chemistry ; Cognitive science Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Zhisheng Lv | Wenlong Li | Le Yang | Xian Jun Loh | Xiaodong Chen
Source: ACS Energy Letters (article, 2019-01-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Custom-Made Electrochemical Energy Storage Devices A customizable electrochemical energy storage device is a key component for the realization of next-generation wearable and biointegrated electronics. This Perspective begins with a brief introduction of the drive for customizable electrochemical energy storage devices. It traces the first-decade development trajectory of the customizable electrochemical energy storage devices. It then discusses the challenges and future directions, calling for such devices that allow users to select, design, and change the properties (including capacity, flexibility, shapes, and functionalities) according to real-life needs. Leveraging these customizable electrochemical energy storage devices will shed light on smarter programmable electrochemical energy storage devices to power future wearable and biointegrated electronics. Energy storage ; Flexibility (engineering) ; Electrochemical energy storage ; Wearable computer ; Electronics ; Computer science ; Electrochemical energy conversion ; Wearable technology ; Key (lock) ; Realization (probability) ; Embedded system ; Process engineering ; Electrical engineering ; Power (physics) ; Electrochemistry ; Engineering ; Supercapacitor ; Operating system ; Electrode ; Chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Frédéric Rimet | Evgenuy Gusev | Maria Kahlert | Martyn Kelly | Maxim Kulikovskiy | Yevhen Maltsev | David G. Mann | Martin Pfannkuchen | Rosa Trobajo | Valentin Vasselon | Jonas Zimmermann | Agnès Bouchez
Source: Scientific Reports (article, 2019-10-22)
Field: Materials Science — Biomaterials

Diat.barcode, an open-access curated barcode library for diatoms Diatoms (Bacillariophyta) are ubiquitous microalgae which produce a siliceous exoskeleton and which make a major contribution to the productivity of oceans and freshwaters. They display a huge diversity, which makes them excellent ecological indicators of aquatic ecosystems. Usually, diatoms are identified using characteristics of their exoskeleton morphology. DNA-barcoding is an alternative to this and the use of High-Throughput-Sequencing enables the rapid analysis of many environmental samples at a lower cost than analyses under microscope. However, to identify environmental sequences correctly, an expertly curated reference library is needed. Several curated libraries for protists exists; none, however are dedicated to diatoms. Diat.barcode is an open-access library dedicated to diatoms which has been maintained since 2012. Data come from two sources (1) the NCBI nucleotide database and (2) unpublished sequencing data of culture collections. Since 2017, several experts have collaborated to curate this library for rbcL, a chloroplast marker suitable for species-level identification of diatoms. For the latest version of the database (version 7), 605 of the 3482 taxonomical names originally assigned by the authors of the rbcL sequences were modified after curation. The database is accessible at https://www6.inra.fr/carrtel-collection_eng/Barcoding-database . Barcode ; DNA barcoding ; Identification (biology) ; DNA sequencing ; World Wide Web ; Computer science ; Diatom ; Biology ; Database ; Ecology ; Gene Diatoms and Algae Research ; Environmental DNA in Biodiversity Studies ; Microbial Community Ecology and Physiology
Authors: Wei Gong | Dandan Chu | Hong Jiang | Xu Chen | Yong Cui | Yan Liu
Source: Nature Communications (article, 2019-02-05)
Field: Chemistry — Inorganic Chemistry

Permanent porous hydrogen-bonded frameworks with two types of Brønsted acid sites for heterogeneous asymmetric catalysis The search for porous materials with strong Brønsted acid sites for challenging reactions has long been of significant interest, but it remains a formidable synthetic challenge. Here we demonstrate a cage extension strategy to construct chiral permanent porous hydrogen-bonded frameworks with strong Brønsted acid groups for heterogeneous asymmetric catalysis. We report the synthesis of two octahedral coordination cages using enantiopure 4,4',6,6'-tetra(benzoate) ligand of 1,1'-spirobiindane-7,7'-phosphoric acid and Ni<sub>4</sub>/Co<sub>4</sub>-p-tert-butylsulfonylcalix[4]arene clusters. Intercage hydrogen-bonds and hydrophobic interactions between tert-butyl groups direct the hierarchical assembly of the cages into a permanent porous material. The chiral phosphoric acid-containing frameworks can be high efficient and recyclable heterogeneous Brønsted acid catalysts for asymmetric [3+2] coupling of indoles with quinone monoimine and Friedel-Crafts alkylations of indole with aryl aldimines. The afforded enantioselectivities (up to 99.9% ee) surpass those of the homogeneous counterparts and compare favorably with those of the most enantioselective homogeneous phosphoric acid catalysts reported to date. Brønsted–Lowry acid–base theory ; Enantiopure drug ; Phosphoric acid ; Catalysis ; Hydrogen bond ; Enantioselective synthesis ; Frustrated Lewis pair ; Chemistry ; Homogeneous catalysis ; Combinatorial chemistry ; Organic chemistry ; Lewis acids and bases ; Molecule Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes ; Polyoxometalates: Synthesis and Applications
Authors: Abir Goswami | Suchismita Saha | Pronay Kumar Biswas | Michael Schmittel
Source: Chemical Reviews (review, 2019-10-25)
Field: Chemistry — Organic Chemistry

(Nano)mechanical Motion Triggered by Metal Coordination: from Functional Devices to Networked Multicomponent Catalytic Machinery A look at the elegance and efficiency of biological machines readily reveals that Nature masters the full gamut of chemical interactions to compose masterpieces of the living world. The present analysis singles out metal coordination for the actuation of nanomechanical motion. According to our analysis, metal coordination has a manifold of rewards, putting it primo loco in opportunities for putting nanomechanical systems into action: (i) its strength and dynamics can be properly modulated and fine-tuned by the choice of metal, redox state, and ligand(s), (ii) the high directionality of the interaction allows reliable design, and (iii) the emergence of novel self-sorting algorithms allows multiple of these interactions to be working in parallel. On top of all these advantages, intermolecular metal-ion translocation is a well-known factor in biological signaling. These benefits have recently proven their usefulness in the operation of networked devices and in overcoming the limitations of traditional stand-alone molecular systems. Chemistry ; Nanotechnology ; Intermolecular force ; Sorting ; Motion (physics) ; Nano- ; Action (physics) ; Directionality ; Molecular machine ; Molecule ; Computer science ; Artificial intelligence ; Physics Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Supramolecular Self-Assembly in Materials
Authors: Cheng Seng Tan | Nurulhikma Md Isa | Ismanizan Ismail | Zamri Zainal
Source: Frontiers in Plant Science (review, 2019-02-07)
Field: Chemistry — Organic Chemistry

Agarwood Induction: Current Developments and Future Perspectives Agarwood is a resinous part of the non-timber <i>Aquilaria</i> tree, which is a highly valuable product for medicine and fragrance purposes. To protect the endangered <i>Aquilaria</i> species, mass plantation of <i>Aquilaria</i> trees has become a sustainable way in Asian countries to obtain the highly valuable agarwood. As only physiologically triggered <i>Aquilaria</i> tree can produce agarwood, effective induction methods are long sought in the agarwood industry. In this paper, we attempt to provide an overview for the past efforts toward the understanding of agarwood formation, the evolvement of induction methods and their further development prospects by integrating it with high-throughput omics approaches. Agarwood ; Tree (set theory) ; Biology ; Agroforestry ; Traditional medicine ; Mathematics ; Medicine Wood and Agarwood Research ; Microbial Metabolism and Applications ; Identification and Quantification in Food
Authors: Yi Zhu | Tobias Weiß | Qiushi Zhang | Rui Sun | Bo Wang | Xiao Yi | Zhicheng Wu | Huanhuan Gao | Xue Cai | Guan Ruan | Tiansheng Zhu | Chao Xu | Sai Lou | Xiaoyan Yu | Ludovic Gillet | Peter Blattmann | Karim Saba | Christian D. Fankhauser | Michael B. Schmid | Dorothea Rutishauser | Jelena Ljubičić | Ailsa J. Christiansen | Christine Fritz | Niels J. Rupp | Cédric Poyet | Elisabeth J. Rushing | Michael Weller | Patrick Roth | Eugenia Haralambieva | Silvia Höfer | Chen Chen | Wolfram Jochum | Xiaofei Gao | Xiaodong Teng | Lirong Chen | Qing Zhong | Peter J. Wild | Ruedi Aebersold | Tiannan Guo
Source: Molecular Oncology (article, 2019-09-08)
Field: Chemistry — Spectroscopy

High‐throughput proteomic analysis of <scp>FFPE</scp> tissue samples facilitates tumor stratification Formalin-fixed, paraffin-embedded (FFPE), biobanked tissue samples offer an invaluable resource for clinical and biomarker research. Here, we developed a pressure cycling technology (PCT)-SWATH mass spectrometry workflow to analyze FFPE tissue proteomes and applied it to the stratification of prostate cancer (PCa) and diffuse large B-cell lymphoma (DLBCL) samples. We show that the proteome patterns of FFPE PCa tissue samples and their analogous fresh-frozen (FF) counterparts have a high degree of similarity and we confirmed multiple proteins consistently regulated in PCa tissues in an independent sample cohort. We further demonstrate temporal stability of proteome patterns from FFPE samples that were stored between 1 and 15 years in a biobank and show a high degree of the proteome pattern similarity between two types of histological regions in small FFPE samples, that is, punched tissue biopsies and thin tissue sections of micrometer thickness, despite the existence of a certain degree of biological variations. Applying the method to two independent DLBCL cohorts, we identified myeloperoxidase, a peroxidase enzyme, as a novel prognostic marker. In summary, this study presents a robust proteomic method to analyze bulk and biopsy FFPE tissues and reports the first systematic comparison of proteome maps generated from FFPE and FF samples. Our data demonstrate the practicality and superiority of FFPE over FF samples for proteome in biomarker discovery. Promising biomarker candidates for PCa and DLBCL have been discovered. Proteome ; Biomarker discovery ; Biomarker ; Computational biology ; Proteomics ; Biology ; Prostate cancer ; Biopsy ; Pathology ; Bioinformatics ; Cancer ; Medicine ; Biochemistry ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Fengzhou Fang | Nan Zhang | Dongming Guo | Kornel F. Ehmann | Chi Fai Cheung | Kui Liu | Kazuya Yamamura
Source: International Journal of Extreme Manufacturing (article, 2019-03-08)
Field: Materials Science — Materials Chemistry

Towards atomic and close-to-atomic scale manufacturing Human beings have witnessed unprecedented developments since the 1760s using precision tools and manufacturing methods that have led to ever-increasing precision, from millimeter to micrometer, to single nanometer, and to atomic levels. The modes of manufacturing have also advanced from craft-based manufacturing in the Stone, Bronze, and Iron Ages to precisioncontrollable manufacturing using automatic machinery. In the past 30 years, since the invention of the scanning tunneling microscope, humans have become capable of manipulating single atoms, laying the groundwork for the coming era of atomic and close-to-atomic scale manufacturing (ACSM). Close-to-atomic scale manufacturing includes all necessary steps to convert raw materials, components, or parts into products designed to meet the user's specifications. The processes involved in ACSM are not only atomically precise but also remove, add, or transform work material at the atomic and close-to-atomic scales. This review discusses the history of the development of ACSM and the current state-of-the-art processes to achieve atomically precise and/or atomic-scale manufacturing. Existing and future applications of ACSM in quantum computing, molecular circuitry, and the life and material sciences are also described. To further develop ACSM, it is critical to understand the underlying mechanisms of atomic-scale and atomically precise manufacturing; develop functional devices, materials, and processes for ACSM; and promote high throughput manufacturing. Atomic units ; Scale (ratio) ; Nanotechnology ; Craft ; Computer science ; Throughput ; Manufacturing engineering ; Mechanical engineering ; Materials science ; Engineering ; Physics ; Telecommunications Electronic and Structural Properties of Oxides ; Advanced biosensing and bioanalysis techniques ; Molecular Junctions and Nanostructures
Authors: Elizabeth Barrios | David W. Fox | Yuen Yee Li Sip | Ruginn Catarata | Jean Calderon | Nilab Azim | Sajia Afrin | Zeyang Zhang | Lei Zhai
Source: Polymers (review, 2019-04-20)
Field: Chemistry — Spectroscopy

Nanomaterials in Advanced, High-Performance Aerogel Composites: A Review Aerogels are one of the most interesting materials of the 21st century owing to their high porosity, low density, and large available surface area. Historically, aerogels have been used for highly efficient insulation and niche applications, such as interstellar particle capture. Recently, aerogels have made their way into the composite universe. By coupling nanomaterial with a variety of matrix materials, lightweight, high-performance composite aerogels have been developed for applications ranging from lithium-ion batteries to tissue engineering materials. In this paper, the current status of aerogel composites based on nanomaterials is reviewed and their application in environmental remediation, energy storage, controlled drug delivery, tissue engineering, and biosensing are discussed. Aerogel ; Materials science ; Nanomaterials ; Composite number ; Composite material ; Nanotechnology ; Nanoparticle ; Porosity Aerogels and thermal insulation ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials