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2,118 results for “Metal”
Datasets of DFT adsorption energies of H and for O and OH on different pure metals and binary intermetallic compounds considering the application of elastic strains and lists of candidates for screening
<p>This resource contains two datasets and two lists of candidates for screening in JSON format. Also It contains ZIP folders with all Quantum Espresso Inputs and outputs from which the JSON datasets were obtained. All Quantum Espresso outputs will be later added to Catalysis Hub (https://www.catalysis-hub.org/). The file "QuantumEspresso_versions" is a text file contaning the information of the Quantum Espresso versions employed for obtaining the dataset.</p> <p>The datasets contain the adsorption energies for surface slabs of a large number of binary intermetallic compounds with different compositions and lattices (for instance, A3B fcc, A3B hpc, AB bcc, etc.). Adsorption energies were computed for different adsorbates (H, O, and OH) on distinct adsorption sites (e.g., fcc AAB, fcc AAA, hcp AAA, hcp AAB, on-top A, and on-top B) and minimum energy surfaces. In addition, different elastic strains (biaxial tension, biaxial compression) were applied to assess their effect on adsorption energies. All calculations were carried out using DFT approximations as implemented in the Open-source software Quantum Espresso. Besides the adsorption energies, the datasets also contain relevant geometric and electronic descriptors (PSI, cell volume, weighted atomic radius, generalized coordination number, weighted electronegativity, weighted first ionization energy, outer electrons, and biaxial strain) calculated to feed them as features in the training of ML models. The datasets with the tag "scaled" on its name have the descriptors scaled following a MinMax scaling and are given in xlsx format.</p> <p>The lists for screening contain candidates not included in the dataset for which Random Forest predictions of the Eads were obtained. The lists contain the geometric and electronic descriptors of all screening candidates, as well as the predicted adsorption energy (Eads_RF).</p> <p>A GitHub repository is linked to this dataset (https://github.com/vvassilevg/HighHydrogenML). The repository contains two Python scripts:</p> <p>1) Script for creating a dataset from QuantumEspresso outputs, where all relevant descriptors are computed. It outputs a pickle and json files that can be later converted to any other desired format (like xlsx).</p> <p>2) Script for training a Random Forest model for the prediction of adsorption energies (the datasets with the "scaled" tag must be used for the script to work correctly).</p> <p> </p> <p>The dataset, ML model and screening have been accepted for publication in Catalysis Science & Technology DOI: DOI:<a title="Link to landing page via DOI" href="https://doi.org/10.1039/D4CY00491D">10.1039/D4CY00491D</a>. The accepted Manuscript and the Supplementary information are avilable within this repository.</p> <p> </p> <p>If you use this dataset or any of the files within this repository, please cite the original publication (<a title="Link to landing page via DOI" href="https://doi.org/10.1039/D4CY00491D">10.1039/D4CY00491D)</a> in your work.</p>
Figure 3 in Multiple metals and agricultural use affects oxidative stress biomarkers in freshwater Aegla crabs
Figure 3. Biomarkers grouped by hydrographic basin (Suzana River basin, Ligeirinho-Leãozinho River basin, Dourado River basin). Different letters indicate significant differences (p <0.05), as compared by one-way ANOVA plus Tukey post-test (between basins).
Figure 2 in Multiple metals and agricultural use affects oxidative stress biomarkers in freshwater Aegla crabs
Figure 2. Biplot of PCA ordination for the metal concentration in sediment of the three studied basins. Suzana River basin (S); Ligeirinho-Leãozinho River basin (L); Dourado River basin (D).
Figure 1 in Multiple metals and agricultural use affects oxidative stress biomarkers in freshwater Aegla crabs
Figure 1. Map of the sampling sites. (A) Suzana River basin (between 27°35'38" and 27°36'16"S; 52°11'11" and 52°13'41"W); (B) Ligeirinho-Leãozinho River basin (between 27°40'15" and 27°36'16"S; 52°16'03" and 52°13'41"W); (C) Dourado River basin (between 27°33'59" and 27°37'13"S; 52°17'46" and 52°19'36"W). The circles (•) indicate the sampled streams. The numbered boxes indicate the areas of land uses analysis.
A field study of the molecular response of brown macroalgae to heavy metal exposure: an (epi)genetic approach
<p>We used next-generation sequencing to study DNA methylation changes and DNA sequence variation (SNPs) in thalli from four populations of the brown macroalgae <em>Fucus vesiculosus</em> reciprocally transplanted between two polluted and two unpolluted sites. For this, we performed reduced representation bisulfite DNA sequencing.</p>
Dataset for High-throughput combinatorial analysis of the spatiotemporal dynamics of nanoscale lithium metal plating
<p>This is a dataset for the manuscript High-throughput combinatorial analysis of the spatiotemporal dynamics of nanoscale lithium metal plating. This mansucript is currently under peer-review in ACS Nano. </p>
Crystal structures and hkl data associated with paper 'Metal-free negative linear compressibility (NLC) material - the cocrystal of 1,2-bis(4-pyridyl)ethane and fumaric acid'
Open the record for dataset details and reuse information.
Dataset: Invesco Electric Vehicle Metals Commodity Strategy No K-1 ETF (EVMT) Stock Performance
This dataset provides historical stock market performance data for specific companies. It enables users to analyze and understand the past trends and fluctuations in stock prices over time. This information can be utilized for various purposes such as investment analysis, financial research, and market trend forecasting.
Dataset: Critical Metals Corp. (CRMLW) Stock Performance
This dataset provides historical stock market performance data for specific companies. It enables users to analyze and understand the past trends and fluctuations in stock prices over time. This information can be utilized for various purposes such as investment analysis, financial research, and market trend forecasting.
Dataset: Critical Metals Corp. (CRML) Stock Performance
This dataset provides historical stock market performance data for specific companies. It enables users to analyze and understand the past trends and fluctuations in stock prices over time. This information can be utilized for various purposes such as investment analysis, financial research, and market trend forecasting.
Dataset: Aqua Metals, Inc. (AQMS) Stock Performance
This dataset provides historical stock market performance data for specific companies. It enables users to analyze and understand the past trends and fluctuations in stock prices over time. This information can be utilized for various purposes such as investment analysis, financial research, and market trend forecasting.
Dataset: A-Mark Precious Metals, Inc. (AMRK) Stock Performance
This dataset provides historical stock market performance data for specific companies. It enables users to analyze and understand the past trends and fluctuations in stock prices over time. This information can be utilized for various purposes such as investment analysis, financial research, and market trend forecasting.
Fig. A4 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. A4: Cr (total, nlh and %nlh) per transect [transects are presented from west to east, (•) the outlier value symbol and numbers refer to the isobaths].
Fig. A3 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. A3: Mn (total, nlh and %nlh) per transect [transects are presented from west to east, (•) the outlier value symbol and numbers refer to the isobaths].
Fig. A5 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. A5: Total Cu, Pb and Zn and nlhZn per transect [transects are presented from west to east, (•) the outlier value symbol and numbers refer to the isobaths].
Fig. A2 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. A2: Al and Fe (total, nlh and %nlh) per transect [transects are presented from west to east, (•)the outlier value symbol and numbers refer to the isobaths].
Fig. 8 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. 8: Map showing the sampling stations in 1989 (referred by Poulos et al., 2009) (·) and those of the present investigation (x) over the bathymetry.
Fig. 7 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. 7: Spatial distribution of non-lattice held (nlh) metals in surficial seabed sediments (a: Fe; b: Zn; c: Mn; d: Cr).
Fig. 6 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. 6: Spatial distribution of total metal content in sediments (Al distribution is not presented, as it is similar to Fe) [a: Fe; b: Zn; c: Pb; d: Mn; e: Cu; f: Cr].
Fig. 5 in Trace metal concentrations in the offshore surficial sediments of Heraklion Gulf (Crete Island, East Mediterranean Sea) Abstract
Fig. 5: (a): Carbonate content box plots grouped by percent silt+clay, b) Carbonate content box plots per transect (west to east) [(•) outlier value symbol, (*) extreme value symbol, numbers refer to the isobaths].
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
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.