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2,118 results for “Metallicity”
An updated metal-dependent theoretical scenario for Classical Cepheids (full sample of theoretical light curves converted in Johnsons, Gaia and HST-WFC3 filters))
<p>Converted_light_curves --> Main directory containing 4 subdirectories Z0p004, Z0p008, Z0p02, and Z0p03 for the four different analyzed chemical compositions</p> <p> </p> <p>Z0p004--> directory containing results for a metallicity Z=0.004 and Helium content Y=0.25</p> <p>Z0p008--> directory containing results for a metallicity Z=0.008 and Helium content Y=0.25</p> <p>Z0p02--> directory containing results for a metallicity Z=0.02 and Helium content Y=0.28</p> <p>Z0p03--> directory containing results for a metallicity Z=0.03 and Helium content Y=0.28</p> <p>Inside each of these 4 subdirectories are two subdirectories 'curves_F' and 'curves_FO' for the two analyzed pulsational modes, fundamental (F) and first overtone (FO).</p> <p>Inside 'curves_F' and 'curves_FO' are the files of the bolometric light curves converted into the Gaia EDR3 filters, G, GBP, and GRP, the HST WFC3 filters F110W, F160W, F814W, F125W, F475W, F606W and F555W and the Johnson-Cousins bands U, B, V, R, J, H, K.</p> <p>The file names are tokenized as follows.</p> <p>curves_token1_token2_token3_token4_token5_token6_token7_token8_token9.csv'</p> <p> </p> <p>where</p> <p>token1 is the effective temperature in Kelvin</p> <p>token2 is the logarithmic luminosity in solar units</p> <p>token3 is the stellar mass in solar units</p> <p>token4 is the mixing length value</p> <p>token5 is the ML relation assumption (See text for more details)</p> <p>token6 is the period in days</p> <p>token7 is the chemical composition</p> <p>token8 is the pulsational mode</p> <p>token9 is the photometric passband</p> <p> </p> <p>Inside each curves’ file, the various columns represent the time in seconds, the bolometric magnitude, and the converted magnitudes in the aforementioned bands.</p>
Modelling data for article "Intrinsically disordered ectodomain modulates ion permeation through a metal transporter"
<p>Full-length hCtr1 models used to perform classical molecular dynamics (MD) simulations described in the article "Intrinsically disordered ectodomain modulates ion permeation through a metal transporter" by Aupič et al.</p> <p>The zipped file contains three folders named alpha, beta and unfolded. Each contains the full-length all-atom model of the human copper transporter 1 (hCtr1) with the N-terminal domains in the alpha, beta or the unfolded conformational state. We provide both the initial model (initial-model.pdb) created with MODELLER (version 10.0) homology modelling software (B. Webb, A. Sali, Comparative Protein Structure Modeling Using MODELLER. Curr. Protoc. Bioinforma. 54, 5–6 (2016)) and the model structure embedded in the lipid bilayer as obtained after a 1 μs MD simulation (after-md.pdb).</p>
Metal and Leather Container with Woven Design
Collection and item number: Jacob and Jean Wine Collection, #555-8 Origin: Nigeria. c. 1950 Size: 2 3/4"H x 4 3/8"W x 4 3/8"D Media: Metal base covered with leather and decorated with a woven design, probably in raffia. This item was 3D scanned using a [Creaform Go Scan 20.](https://onlineresourcesinc.com/products/academia-20/) Source: Objaverse 1.0 / Sketchfab
Activity Trends for the Selective Oxidation of 2-Propanol to Acetone on Noble Metal Electrodes in Alkaline Electrolyte
<p>Activity Trends for the Selective Oxidation of 2-Propanol to Acetone on Noble Metal Electrodes in Alkaline Electrolyte</p> <p>Cite this: ACS Catal. 2023, 13, 22, 14562–14569<br>Publication Date:October 30, 2023<br>https://doi.org/10.1021/acscatal.3c03423<br>Copyright © 2023 American Chemical Society</p> <p>Fuel cells based on 2-propanol can be used to produce electricity utilizing the hydrogen stored in liquid organic hydrogen carriers. While the focus has previously been on acidic media, where only platinum-based electrodes are active, we explore here the oxidation of 2-propanol in alkaline solutions on different noble metal electrodes. Using experimental and computational methods, we find that the reaction is selective to acetone, whereas C–C bond breaking and the formation of adsorbed CO do not take place. The onset potential increases along the series Rh < Pt < Pd < Au, a trend that correlates with the adsorption energy of acetone on the respective surfaces. The oxidation rate decays under potentiostatic conditions due to the progressive accumulation of acetone at the surface. At high overpotentials, the reaction is limited by oxide formation. Given that alkaline systems are not restricted to exclusively platinum-based electrodes, a broader range of materials may be found that act as anodes for efficient 2-propanol fuel cells.</p>
Figure 2 in Metal nanoparticles produced by plants with antibacterial properties against Staphylococcus aureus
Figure 2. Various antibacterial mechanisms of metal nanoparticles against Staphylococcus aureus.
Dataset for Crashworthiness in preliminary design: Mean crushing force prediction for closed-section thin-walled metallic structures
<p>This dataset is the official implementation of the following paper published in the International Journal of Impact Engineering journal:</p> <blockquote> <p>Shreyas Anand, René Alderliesten, Saullo G. P. Castro. "Crashworthiness in preliminary design: Mean crushing force prediction for closed-section thin-walled metallic structures". International Journal of Impact Engineering, 2024. <a href="https://doi.org/10.1016/j.ijimpeng.2024.104946" target="_blank" rel="noopener">10.1016/j.ijimpeng.2024.104946</a> </p> </blockquote> <h2>Highlights</h2> <div> <div> <ul> <li> <div>Evaluation of analytical models to predict mean crushing force</div> </li> <li> <div>Analysis of both extensional and inextensional analytical crushing models.</div> </li> <li>Use of numerical and experimental dataset to improve existing analytical models.</li> <li>Generalized expression for predicting mean crushing force</li> </ul> </div> </div> <h2>Abstract</h2> <div> <div>To design crash structures for disruptive aircraft designs, it is required to have fast and accurate methods that can predict crashworthiness of aircraft structures early in the design phase. Axial crushing is one of the key energy absorbing mechanisms during a crash event. In this study, various analytical models proposed for calculation of mean crushing force for thin-walled tubular structures are compared with a database of numerical and experimental values to ascertain their accuracy. Improvements to some of the models have also been proposed. Finally a generalized model based on the studied and improved analytical models for prediction of mean crushing force for closed section thin-walled tubular structures is introduced. The generalized model demonstrates high accuracy when compared against experimental/numerical dataset as evidenced by a high coefficient of determination (R^2) value of 0.97 and can therefore be used to estimate the mean crushing force for closed-section thin-walled metallic tubular structures with various cross-sectional shapes and crushing modes early in the design phase.</div> </div>
Immersion enthalpies of nanomaterials (metals, metal oxides, organic chemistry structures) in water and octanol through molecular dynamics simulations with GROMACS and LAMMPS software
<p>Molecular dynamics simulations (free energy calculations) of water interface properties of spherical and Wulff structures nanoparticles (metals, metal oxides and carbon structures) with GROMACS and LAMMPS software.</p>
Anomalous density fluctuations in a strange metal
<p>Momentum-resolved Electron Energy Loss Spectroscopy (M-EELS) data for each Figure in M. Mitrano, et al. PNAS 2018</p> <p>(doi:10.1073/pnas.1721495115)</p>
Figure 1 from: Deliberalli W, Cansian RL, Mielniczki Pereira AM, Loureiro RC, Hepp LU, Restello RM (2018) The effects of heavy metals on the incidence of morphological deformities in Chironomidae (Diptera). Zoologia 35: 1-7. https://doi.org/10.3897/zoologia.35.e12947
Figure 1 Geographic location of the collection sites by the Tigre River, Erechim, RS, Brazil.
Toward Understanding Drug Incorporation and Delivery from Biocompatible Metal-Organic Frameworks in View of Cutaneous Administration
<p>Although metal−organic frameworks (MOFs) have widely<br> demonstrated their convenient performances as drug-delivery systems, there is<br> still work to do to fully understand the drug incorporation/delivery processes<br> from these materials. In this work, a combined experimental and<br> computational investigation of the main structural and physicochemical<br> parameters driving drug adsorption/desorption kinetics was carried out. Two<br> model drugs (aspirin and ibuprofen) and three water-stable, biocompatible<br> MOFs (MIL-100(Fe), UiO-66(Zr), and MIL-127(Fe)) have been selected to<br> obtain a variety of drug−matrix couples with different structural and<br> physicochemical characteristics. This study evidenced that the drug-loading<br> and drug-delivery processes are mainly governed by structural parameters<br> (accessibility of the framework and drug volume) as well as the MOF/drug<br> hydrophobic/hydrophilic balance. As a result, the delivery of the drug under<br> simulated cutaneous conditions (aqueous media at 37 °C) demonstrated that<br> these systems fulfill the requirements to be used as topical drug-delivery systems, such as released payload between 1 and 7 days.<br> These results highlight the importance of the rational selection of MOFs, evidencing the effect of geometrical and chemical<br> parameters of both the MOF and the drug on the drug adsorption and release.</p>
Data displayed in "Transmitting the quantum state of electrons across a metallic island with Coulomb interaction"
<p>File containing the data plotted in figures 2, 3, S3, S4 & S5 of the Research Report entitled "Transmitting the quantum state of electrons across a metallic island with Coulomb interaction" to be published in the review SCIENCE.</p> <p><strong>Data organization:</strong> Each (sub)figure of the paper has its own dedicated sheet.</p> <p><strong>Note: </strong>The provided data for figures 2D and 3A extend on larger ranges than those shown in the original paper.</p>
Observation of Order and Disorder in Solid-Electrolyte Interphases of Li-Metal Anodes
<p>The data set for submission. (This was zipped with an Egg format)</p>
Optimized geometries of acids and their deprotonated ions on various metal surfaces.
Open the record for dataset details and reuse information.
Molecular diffusion enhanced performance evaluation of metal-organic frameworks for carbon dixoide capture
<p>This data set contains the process-level performance ranking of 982 metal-organic frameworks (MOF) which were down-selected from 10,143 structures contained in the puplic CoRE MOF 2019 data set. To rankorder MOFs for application in post-combustion carbon dioxide capture, we have used a computational workflow that combines active-learning based structure selection, molecular-level modeling, and process-level optimization. A detailed description of the repository content is provided in the README file which is included in the zip archive “Diffusion-MOF-Screening.zip”.</p>
Graph neural networks for predicting metal–ligand coordination of transition metal complexes
<p>Supporting Information data for associated publication "Graph neural networks for predicting metal–ligand coordination of transition metal complexes".</p>
Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
<p>We provide the numerical data for the projected unit cell band structures of the four TMDCs; for the hybrid systems, we include in- and output files of the geometry optimizations as well as the band structure calculations, together with the post-processed final band energies and spectral weights; for the isolated molecules, we provide the data files of relevant orbitals mapped to the Brillouin zone in conjunction with a python script for visualization</p>
The Halo's Ancient Metal-Rich Progenitor Revealed with BHB Stars
<p>The title above refers to the title of the article from which this data set is derived. Details of how this data were obtained can be found in that article, which can be found at this link https://arxiv.org/abs/1807.04290 </p> <p>The data presented here is a combination of data obtained from the Sloan Digital Sky Survey and the European Space Agency's Gaia mission.</p> <p>This dataset contains two files which consist of a highly pure and kinematically unbiased sample of Halo Blue Horizontal Branch stars with 7D information (6D phase space and metallicity). The file BHB_allinfo.fits contains a sample of 3,680 stars with the columns described in the README file, while the file BHB_sagFilt_allinfo.fits contains a subsample of the BHB_allinfo.fits file 3,064 stars where we have endeavored to remove the Sagittarius Stream.</p> <p> </p>
Data for 'Fatty acid capped, metal oxo clusters as smallest conceivable nanocrystal prototypes'
<p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and they can be opened/edited with the software IGOR Pro 8.0 or higher.</p> <p>Figure 3: Experimental PDF of zirconium oxo clusters with different capping ligands. The C-C, Zr-O, and Zr-Zr distances are assigned. We make a distinction between the Zr-Zr distances within one Zr6 cluster and the Zr-Zr distances that are characteristic for the dimer</p> <p>Figure 4: PDF refinement of the Zr12-acetate cluster with various models, derived from the reported crystal structure. 4 The best fit is obtained when including the oxygen and carbon atoms from the acetate ligands. The refined parameters are given in Table S1</p> <p>Figure 5: PDF refinement for Zr12-butanoate and Zr12-octanoate using the Zr12-acetate structure model. PDF refinement of Zr6- methylbutanoate using the Zr6-acetate structure model. Finally, the PDF refinement of Zr12-oleate using the Zr12-propionate structure model, with or without background correction in reciprocal space. If applied in the refinement, the exponentially dampening sine wave is shown (orange dotted lines). The refined parameters are given in Table S3.</p> <p>Figure 6: FTIR spectra of Zr12-acetate, -propionate, -hexanoate, -oleate and Zr6-methylheptanoate. The weak band at 1750 cm-1 in the spectrum of Zr12-acetate is assigned to a small amount of acetic acid that is not involved in hydrogen bonding of any kind. 71<br> An ester impurity is ruled out because of the absence of any signal around 4 ppm in NMR, (see Figure S10).</p> <p>Figure 7: (A) NMR spectra in CDCl3 of Zr12-acetate, -propionate, -hexanoate, -oleate and Zr6-methylheptanoate. (B) DOSY of the Zr12-acetate cluster with one faster diffusing species and a set of three resonances pertaining to a slowly diffusing species (the cluster)</p> <p>Figure 8: ESI-HR-MS analysis of the dimeric Zr12-butanoate cluster and of the monomeric Zr6-methylbutanoate cluster. Both the ex- perimental and simulated spectra are shown.</p> <p>Figure 10: (A) PDF fit for Hf12-acetate, Hf6-methylbutanoate and Hf12-oleate clusters with exponentially dampening sine wave con- tribution. The refined parameters are indicated in Table S9. (B) FTIR spectra of the hafnium oxo clusters synthesized via bottom up.</p> <p>Figure 11: Catalytic esterification of oleic acid with ethanol, catalyzed by either Zr12-oleate (green) or ZrO2 nanoparticles (gray). In both cases, 10 mol% Zr, with respect to the carboxylic acid substrate, was added.</p>
Influence of Alkali Metal Cations in the Formation of the Heterobimetallic Actinide tert-Butoxides [AnM3(OtBu)7] and [AnM2(OtBu)6] (AnIV = Th, U; MI = Li, Na, K, Rb, Cs)
<p>These are the raw data the compound <strong>ThNa3</strong>, refined as an inversion twin. The following is the abstract of the corresponding paper.</p> <p>Heterobimetallic <em>tert</em>-butoxides of alkali metal cations and tetravalent actinide centers exhibit two distinctive structural motifs, [AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] and [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] (An<sup>IV</sup> = Th, U and M<sup>I</sup> = Li, Na, K, Rb, Cs), evidently govern by the size of the alkali metal ions. Both [AnM<sub>3</sub>(O<em><sup>t</sup></em>Bu)<sub>7</sub>] <strong>AnM3 </strong>(An<sup>IV</sup> = U, M<sup>I</sup> = Li; An<sup>IV</sup> = Th, M<sup>I</sup> = Li, Na) and<strong> </strong>[AnM<sub>2</sub>(O<em><sup>t</sup></em>Bu)<sub>6</sub>] <strong>AnM2</strong> (An<sup>IV</sup> = U, M<sup>I</sup> = Na – Cs; An<sup>IV</sup> = Th, M<sup>I</sup> = K - Cs) compounds are obtained in nearly quantitative yields by reacting the actinide and alkali metal silyl amides with excess of <em>tert</em>-butyl alcohol. The <strong>AnM3</strong> complexes form a cubane-type coordination motif, whereas the <strong>AnM2</strong> complexes display a geometry resembling two face-shared bipyramids. The sodium derivatives of thorium and uranium (<strong>ThNa3</strong> and <strong>UNa2</strong>) allow to determine the structural transition threshold as function of the ratio of the ionic radii, r<sub>i</sub>(An<sup>IV</sup>)/r<sub>i</sub>(M<sup>I</sup>). The <strong>AnM3</strong> complexes are formed for ratios above 0.92 and the <strong>AnM2</strong> type is formed for ratios below 0.87. All compounds are unambiguously characterized in both solution and the solid-state via NMR and IR spectroscopic studies and single crystal X-ray diffraction analyses, respectively.</p>
Data and code for "High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment"
<p>This record contains data that support the following publication:</p> <p><em>High-Throughput Characterization of Transition Metal Dichalcogenide Alloys: Thermodynamic Stability and Electronic Band Alignment</em><br> by C. Linderälv, J. M. Rahm, and P. Erhart, <a href="https://doi.org/10.1021/acs.chemmater.2c01176">Chemistry of Materials <strong>34</strong>, 9364 (2022)</a></p> <p>The <em>databases</em> directory contains <a href="https://wiki.fysik.dtu.dk/ase/ase/db/db.html">ASE databases</a> in sqlite format with the results of density functional theory (DFT) calculations, which were used for constructing cluster expansion (CE) models using the <a href="https://icet.materialsmodeling.org/">icet package</a>.</p> <p>The <em>ces</em> directory contains CE models in icet format.</p> <p>The <em>example-*.py</em> scripts provide very simple demonstrations for how the databases and CE models can be accessed.</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)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
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.