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2,118 results for “Metal”
Raw data for the article "Synthesis of Quinolines via the Metal-Free Visible-Light-Mediated Radical Azidation of Cyclopropenes"
<p>Raw NMR, MS and IR data for the article "Synthesis of Quinolines via the Metal-Free Visible-Light-Mediated Radical Azidation of Cyclopropenes" published in Organic Letters, DOI: </p> <p>https://pubs.acs.org/doi/10.1021/acs.orglett.1c01775 </p> <p>The number of the folders correspond to compounds numbers in the article. All details concerning conditions and equipment for measurements can be found in the supporting information of the article.</p>
Supporting Dataset for "Comparing GGA, GGA+U, and Meta-GGA Functionals for Redox-Dependent Binding at Open Metal Sites in Metal−Organic Frameworks"
<p>Supporting Dataset for "Comparing GGA, GGA+U, and Meta-GGA Functionals for Redox-Dependent Binding at Open Metal Sites in Metal−Organic Frameworks"</p>
Data from: Convergent evolution of broadband reflectors underlies metallic colorations in butterflies
<p>Supplementary Files for Ren, Day <em>et al.</em> 2020 : <em><b>Convergent evolution of broadband reflectors underlies metallic coloration in butterflies</b></em></p>
EBSD datasets for low-alloy steel weld metals - Arc, Laser, and Laser-hybrid welding
<p>Example open access datasets for low-alloy structural steel weld metals, previously published in ref. [1]. The datasets are also related to the International Institute of Welding Commission C-IX, document nr. IX-L-1239-2021.</p> <p>Files included:</p> <ul> <li>The nomenclature of the files corresponds to what is used in ref. [1].</li> <li>CV_3.crc/cpr: Conventional arc weld, 3/5 mm t-joint</li> <li>HY_1.crc/cpr: Laser-hybrid weld, 3mm butt-joint</li> <li>LA_1.crc/cpr: Laser weld, 3mm butt-joint</li> </ul> <p>The methodology for analysing grain size and dislocation sub-structures is found at: <a href="../record/5053377">https://zenodo.org/record/5053377</a> and <a href="https://doi.org/10.5281/zenodo.4430623">https://doi.org/10.5281/zenodo.4430623</a></p> <p>For further information visit: Aalto University Wiki - <a href="https://wiki.aalto.fi/display/GSMUM">https://wiki.aalto.fi/display/GSMUM</a> and <a href="https://wiki.aalto.fi/display/EMDIDS">https://wiki.aalto.fi/display/EMDIDS</a></p> <p><strong>Refererences:</strong></p> <ul> <li>[1] Materials Science and Engineering: A, 2014; 592: 28-39, <a href="http://dx.doi.org/10.1016/j.msea.2013.10.094">http://dx.doi.org/10.1016/j.msea.2013.10.094</a></li> <li>[2] Welding in the World. 2016; 60: 673-678. <a href="http://dx.doi.org/10.1007/s40194-016-0318-8">http://dx.doi.org/10.1007/s40194-016-0318-8</a></li> <li>[3] Ultramicroscopy 2021, Volume 222, <a href="https://doi.org/10.1016/j.ultramic.2021.113203">https://doi.org/10.1016/j.ultramic.2021.113203</a></li> </ul>
Springtail coloration at a finer scale: mechanisms behind vibrant Collembolan metallic colours
<p>The mechanisms and evolution of metallic structural colours are of both fundamental and applied interest, yet most work in arthropods has focused on derived butterflies and beetles with distinct hues. In particular, basal hexapods - groups with many scaled, metallic representatives – are currently poorly studied and controversial, with some recent studies suggesting either that thin- film (lamina thickness) or diffraction grating elements (longitudinal ridges, crossribs) produce these colors in early Lepidoptera and one springtail (Collembola) species. Especially the Collembolan basal scale design, consisting of a singlelamina and longitudinal ridges with smooth valleys lacking crossribs, makes them an interesting group to explore the mechanisms of metallic colouration. Using microspectroscopy, Raman spectroscopy, electron microscopy and FDTD optical modelling we investigated scale colour in seven springtail species that show clear metallic colouration. Reflectance spectra are largely uniform and exhibit a broadband metallic/golden colouration with peaks in the violet/blue region. Our simulations confirm the role of the longitudinal ridges, working in conjunction with thin-film effects to produce a broadband metallic colouration. Broadband colouration occurs through spatial colour mixing which likely results from nanoscale variation in scale thickness and ridge height and distance. These results provide crucial insights into the colour production mechanisms in a basal scale design and highlight the need for further investigation of scaled, basal arthropods.</p>
Bending strain in 3D topological semi-metals
<p>We present an experimental set-up for the controlled application of strain gradients by mechanical piezoactuation on 3D crystalline microcantilevers that were fabricated by focused ion beam machining. A simple sample design tailored for transport characterization under strain at cryogenic temperatures is proposed. The topological semi-metal Cd<sub>3</sub>As<sub>2</sub> serves as a test bed for the method, and we report extreme strain gradients of up to 1.3%μm<sup>−1</sup> at a surface strain value of≈0.65% at 4K. Interestingly, the unchanged quantum transport of the cantilever suggests that the bending cycle does not induce defects via plastic deformation. This approach is a first step towards realizing transport phenomena based on structural gradients, such as artificial gauge fields in topological materials.</p>
Interplay of metal-acid balance and methylcyclohexane admixture effect on n-octane hydroconversion over Pt/HUSY
<p>This repository includes characterization data (H<sub>2</sub>-O<sub>2</sub> titration and N<sub>2</sub> adsorption t-plot) associated with the publication: N.Korica, P.S.F.Mendes, J.De Clercq, J.W.Thybaut "Interplay of metal-acid balance and methylcyclohexane admixture effect on <em>n</em>-octane hydroconversion over Pt/HUSY", submitted to Industrial & Engineering Chemistry Research journal in May 2021.</p> <p>The impact of methylcyclohexane admixture on <em>n</em>-octane hydroconversion (isomerization and cracking) has been studied by experiments performed on high-throughput setup over Pt/HUSY catalyst with four different Pt loadings. The dispersion of platinum over HUSY zeolite was determined by H<sub>2</sub>-O<sub>2</sub> titration, while the specific surface area was determined by t-plot N<sub>2</sub> adsorption. These data are classified based on the platinum loading and the characterization method.</p> <p>0.5wt.%Pt (H2-O2 titration) : The dispersion of 0.5wt.%Pt/HUSY</p> <p>0.5wt.%Pt (N2 ads t-plot) : The specific surface area of 0.5wt.%Pt/HUSY</p> <p>0.1wt.%Pt (H2-O2 titration) : The dispersion of 0.1wt.%Pt/HUSY</p> <p>0.1wt.%Pt (N2 ads t-plot) : The specific surface area of 0.1wt.%Pt/HUSY</p> <p>0.07wt.%Pt (H2-O2 titration) : The dispersion of 0.07wt.%Pt/HUSY</p> <p>0.07wt.%Pt (N2 ads t-plot) : The specific surface area of 0.07wt.%Pt/HUSY</p> <p>0.04wt.%Pt (H2-O2 titration) : The dispersion of 0.04wt.%Pt/HUSY</p> <p>0.04wt.%Pt (N2 ads t-plot) : The specific surface area of 0.04wt.%Pt/HUSY</p> <p> </p>
Interplay of metal-acid balance and methylcyclohexane admixture effect on n-octane hydroconversion over Pt/HUSY
<p>This repository includes experimental data associated with the publication: N.Korica, P.S.F.Mendes, J.De Clercq, J.W.Thybaut "Interplay of metal-acid balance and methylcyclohexane admixture effect on <em>n</em>-octane hydroconversion over Pt/HUSY", submitted to Industrial & Engineering Chemistry Research journal in May 2021.</p> <p>The impact of methylcyclohexane admixture on <em>n</em>-octane hydroconversion (isomerization and cracking) has been studied by experiments performed on high-throughput setup over Pt/HUSY catalyst with four different Pt loadings. Furthermore, the feed to reactor was varied for all examined catalysts from pure <em>n</em>-octane, over equimolar mixture of <em>n</em>-octane and methylcyclohexane, to pure methylcyclohexane. </p> <p>The process conditions which were used for every Pt loading are further summarized:</p> <ul> <li>0.5wt.%Pt/HUSY <ul> <li>Feeds <em>n</em>-octane : methylcyclohexane, mol/mol – 1:0 ; 0:1; 1:1</li> <li>Temperature, K – 523 ; 543</li> <li>Pressure, bar – 10 ; 20</li> <li>Partial pressure of reactants, bar – 0.1 (pure) ; 0.05 (mix)</li> </ul> </li> <li>0.1wt.%Pt/HUSY <ul> <li>Feeds <em>n</em>-octane : methylcyclohexane, mol/mol – 1:0 ; 1:1; 3:1</li> <li>Temperature, K – 523 ; 543</li> <li>Pressure, bar – 10 ; 20</li> <li>Partial pressure of reactants, bar – 0.05 (in all feeds)</li> </ul> </li> <li>0.07wt.%Pt/HUSY <ul> <li>Feeds <em>n</em>-octane : methylcyclohexane, mol/mol – 1:0 ; 0:1; 1:1</li> <li>Temperature, K – 523 ; 543 ; 563 ; 583 ; 603 </li> <li>Pressure, bar – 10 ; 20</li> <li>Partial pressure of reactants, bar – 0.05 (in all feeds)</li> </ul> </li> <li>0.04wt.%Pt/HUSY <ul> <li>Feeds <em>n</em>-octane : methylcyclohexane, mol/mol – 1:0 ; 0:1; 1:1</li> <li>Temperature, K – 603 ; 623 </li> <li>Pressure, bar – 10 ; 20</li> <li>Partial pressure of reactants, bar – 0.05 (in all feeds)</li> </ul> </li> </ul> <p>The catalytic activity of tested catalysts was compared based on conversion of both reactants, yields of octane isomers, selectivities to mono- and dibranched octane isomers, and selectivities to isomers of methylcyclohexane. These data are classified based on figures in the Article were they are shown.</p> <p>Figure 2 : <em>n</em>-Octane conversion as a function of space time - experiments with pure <em>n</em>-octane</p> <p>Figure 3 : Octane isomer yields as a function of <em>n</em>-octane conversion - experiments with pure <em>n</em>-octane</p> <p>Figure 4 : Methylcyclohexane conversion as a function of space time - experiments with pure methylcyclohexane</p> <p>Figure 5 : <em>n</em>-Octane conversion as a function of space time - comparison of experiments with pure <em>n</em>-octane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane (at 10 bar)</p> <p>Figure 6 : Octane isomer yields as a function of <em>n</em>-octane conversion - comparison of experiments with pure <em>n</em>-octane and 1:1 mixture of <em>n</em>-octane and methylcyclohexane</p> <p>Figure 7 : Monobranched and dibranched isomers selectivity as a function of <em>n</em>-octane conversion - comparison of experiments with pure <em>n</em>-octane and 1:1 mixture of <em>n</em>-octane and methylcyclohexane</p> <p>Figure 8 : Methylcyclohexane conversion as a function of space time - comparison of experiments with pure methylcyclohexane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane (at 10 bar)</p> <p>Figure 9 : Methylcyclohexane isomer yields as a function of methylcyclohexane conversion - comparison of experiments with pure methylcyclohexane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane</p> <p>Figure S9 : <em>n</em>-Octane conversion as a function of space time - comparison of experiments with pure <em>n</em>-octane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane (at 20 bar)</p> <p>Figure S10 : <em>n</em>-Octane conversion as a function of space time - comparison of experiments with pure <em>n</em>-octane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane</p> <p>Figure S11 : Methylcyclohexane conversion as a function of space time - comparison of experiments with pure methylcyclohexane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane (at 20 bar)</p> <p>Figure S12 : Methylcyclohexane conversion as a function of space time - comparison of experiments with pure methylcyclohexane and 1:1 and 3:1 mixture of <em>n</em>-octane and methylcyclohexane</p>
Raw data from Incineration Ash-Inter Comparison Results for Metal Concentrations by ICP-mS method
<p>The dataset contains the raw data of all consortium member for metal concentrations on loaded filters.</p> <p>These data relate to the journal article <strong>Novel preparation of a candidate reference material of PM10 and PM2.5 airborne particulate filters loaded with incineration ash. Inter comparison results for metal c</strong>once<strong>ntrations</strong> by Alexandre Bescond, Caroline Oster, Paola Fisicaro, Sharon Goddard, Paul Quincey, Lamprini-Areti Tsakanika, Theopisti Lymperopoulou, Maria Ochsenkuehn-Petropoulou. <a href="https://doi.org/10.3390/atmos12010067">https://doi.org/10.3390/atmos12010067</a></p> <p>Theses datas was produced with ICP-MS devices for the determination of metal concentration on loaded filters. The filters was produced by LNE with an aerosol disperser.</p>
Genetics of mercury accumulation in Stickleback, genotypes and metal accumulation phenotypes
<p>Anthropogenic stressors, such as pollutants, act as selective factors that can leave measurable changes in allele frequencies in the genome. Metals are of particular concern among pollutants, because of interference with vital biological pathways. We use the three-spined stickleback as a model for adaptation to mercury pollution in natural populations. We collected sticklebacks from 21 locations in Flanders (Belgium), measured the accumulated levels of mercury in the skeletal muscle tissue, and genotyped the fish by sequencing (GBS). The spread of muscle mercury content across locations was considerable, ranging from 21.5 to 327 ng/g dry weight (DW). We then conducted a genome wide association study (GWAS) between 28,450 SNPs and the accumulated levels of mercury, using different approaches. Based on a linear mixed model analysis, the GWAS yielded multiple hits with a single top hit on Chromosome 4, with eight more SNPs (Single Nucleotide Polymorphism) suggestive of association. A second approach, a latent factor mixed model analysis, highlighted one single SNP on Chromosome 11. Finally, an outlier test identified one additional SNP on chromosome 4 that appeared under selection. Out of all ten SNPs we identified as associated with mercury in muscle, three SNPs all located on Chromosome 4 and positioned within a 2.5 kbp distance of an annotated gene. Based on these results and the genome coverage of our SNPs, we conclude that the selective effect of mercury pollution in Flanders causes a significant association with at least one locus on Chromosome 4 in three-spined stickleback.</p>
Data and script for analyses from the manuscript titled: Contaminant metal concentrations in three species of aquatic macrophytes from the Coeur d'Alene Lake basin, USA..
<p>These files include R statistical software script, an archived "project" file, and a "ReadMe.rtf" file. See the "ReadMe.rtf" file for further instructions. Also, please see the full article for more detail at: </p> <p>Scofield, B.D., Torso, K., Fields, S.F., & D.W. Chess<em>.</em> Contaminant metal concentrations in three species of aquatic macrophytes from the Coeur d’Alene Lake basin, USA. <em>Environ Monit Assess</em> <strong>193, </strong>683 (2021). <a href="https://doi.org/10.1007/s10661-021-09488-y">https://doi.org/10.1007/s10661-021-09488-y</a> </p>
Dataset for the Speciation and Coordination of a Deep Earth Carbonate-Silicate-Metal Melt
<p>This upload includes speciation files for the paper The Speciation and Coordination of a Deep Earth Carbonate-Silicate-Metal Melt. </p>
Molecular Dynamics Simulation on the Effect of Transition Metal Binding to the N-Terminal Fragment of Amyloid-β
<p>Molecular dynamics trajectories in PDB format for 3x Cu-Aβ, 3x Zn-Aβ and 9x Fe-Aβ<strong> </strong>simulations.</p>
MetalNet: Prediction of metal binding sites in protein
<p>We have developed a machine learning method named “MetalNet” to predict metal binding sites in proteins.</p> <p>This dataset contains the result of prediction with high confidence to bind metal ions. The table includes the Uniprot id, gene name and a short description of specific predicted protein and potential metal-binding residues predicted by MetalNet. </p>
The Influence of H2O Pressure Broadening in High Metallicity Exoplanet Atmospheres: Absorption Cross-section dataset
<p>In this study, the pressure-broadened H<sub>2</sub>O absorption cross-sections (ACS) data are computed for two set of broadeners: 1) 85%H<sub>2</sub> and 15% He, and 2) 100% H<sub>2</sub>O (or 100% self-broadening) for 288 pressure-temperature grid points. Therefore, this dataset includes 576 files, and each file named based on its temperature, pressure, and broadener (H2HE or SELF).</p>
Data for article "Single metal four-electron reduction by U(ii) and masked "U(ii)" compounds"
<p>This upload contains raw data (NMR, X-Ray, Elemental Analysis, IR) files for the article.</p>
Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks
<p>Preliminary dataset for "Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks"</p>
Molecular dynamics simulations in: High-resolution structures with bound Mn2+ and Cd2+ map the metal import pathway in an Nramp transporter
<p>Transporters of the Nramp (Natural resistance-associated macrophage protein) family import divalent transition metal ions into cells of most organisms. By supporting metal homeostasis, Nramps prevent disorders related to metal insufficiency or overload. Previous studies revealed that Nramps take on a LeuT fold and identified the metal-binding site. We present high- resolution structures of <em>Deinococcus radiodurans</em> Nramp in three stable conformations of the transport cycle revealing that global conformational changes are supported by distinct coordination geometries of its physiological substrate, Mn2+, across conformations and conserved networks of polar residues lining the inner and outer gates. A Cd2+-bound structure highlights differences in coordination geometry for Mn2+ and Cd2+. Measurements of metal binding using isothermal titration calorimetry indicate that the thermodynamic landscape for binding and transporting physiological metals like Mn2+ is different and more robust to perturbation than for transporting the toxic Cd2+ metal.</p>
Dataset for "Band structures and Z2 invariant of 2D transition metal dichalcogenides from fully relativistic Dirac--Kohn--Sham theory using Gaussian-type orbitals"
<p>Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin--orbit coupling (SOC). To understand and predict properties of materials containing heavy elements, such as the transition metal dichalcogenides (TMDs), full account of relativistic effects is mandatory in first-principles calculations. We present an all-electron method based on the four-component Dirac Hamiltonian and Gaussian-type orbitals (GTOs) that overcomes complications associated with linear dependencies and ill-conditioned matrices arising when diffuse functions are included in the basis. Until now, there has been no systematic study of the convergence of GTO basis sets for periodic solids neither at the nonrelativistic nor the relativistic level. Here, we provide such a study of relativistic band structures of the 2D TMDs in the hexagonal (2H), tetragonal (1T), and distorted tetragonal (1T') structural phases while focusing on SOC-driven properties (the Rashba splitting and the $\mathbb{Z}_2$ topological invariant). We demonstrate that our approach is valid even if large basis sets with multiple basis functions corresponding to each valence atomic orbital (denoted triple- and quadruple-$\zeta$) are used in the relativistic regime. The method does not require the use of pseudopotentials and provides access to all electronic states within the same framework, paving the way for direct studies of material properties that depend heavily on the electron density near atomic nuclei where relativistic effects and SOC are strongest, such as the parameters of the spin Hamiltonian.</p>
Nonlinear responses of metals and composites
<p>Dataset composed of two main parts<br> 1. Material characterization of a metal (from lab test)</p> <p> Single file: `metal-tensile.txt`<br> Material characteristics:<br> - isotropic elastoplastic material with isotropic hardening<br> - poisson ratio = 0.3<br> Geometrical characteristics:<br> - specimen geometry: bar<br> - initial length = 1000 mm<br> - initial cross section = 35.28 mm^2<br> Loading characteristics:<br> - uniaxial tension</p> <p> 2. Composite open-hole substructure characterization (from FE simulations)</p> <p> Multiple files: `EaX_EbY_EsZ.txt` (see README.txt for nomenclature)<br> Layup:<br> - [45/90/-45/0]s<br> Damage criterion:<br> - Hashin with cohesive damage propagation<br> - No delaminations considered<br> Loading characteristics:<br> - Homogenized strain loading over the plate edges<br> - In plane loading: different combinations of (eps_1, eps_2, eps_12)<br> - In plane response: (sig_1, sig_2, sig_12), i.e. homogenized stresses</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
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DANDI Archive for NWB datasets
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International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.