Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
12
datasets available to search
ShareScore release 0.9.0
Dataset results
12 results for “XAS”
Dataset of "Capabilities of a novel electrochemical cell for operando XAS and SAXS investigations for PEM fuel cells and water electrolysers"
<p>With this work we present a reversible electrochemical cell and introduce a valuable approach, suitable for being used either for in operando X-Ray Absorption Spectroscopy (XAS) and Small Angle X-Ray Scattering (SAXS). The reversible electrochemical cell was used to depict the time-resolved degradation of a Pt/C catalyst material for Proton Exchange Membrane Fuel Cells (PEMFC). The evolution of the specific electrochemical active surface area (ECSA) was coupled to the evolution of morphological parameters, supported by the analysis of Pt oxidation state. As a result, we obtain a coherent picture in which: the increase of particle (and particle cluster) size is connected to the diminishing of ECSA and to the changes in the fraction of metallic Pt, detailing as the evolution develops in the first 2000 cycles, as previously observed on catalyst model systems. Finally, we introduce some preliminary results underlying the change in Ir oxidation state for a commercial Ir/IrO X catalyst material for PEM water electrolysers and showing as this change is not sufficient to induce any remarkable morphological variations within 500 cycles of accelerated stress tests.</p>
Calculated O K-edge XAS Spectra of Niobium Oxide Phases using Bethe-Salpeter equation
<p>X-ray absorption spectra (XAS) were calculated for the oxygen K-edge for 20 different phases of Niobium oxides (NbO<sub>x</sub>) using the Bethe-Salpeter equation as implemented within the OCEAN code. Fifteen of the NbO<sub>x</sub> phases are amorphous, in which nine are stoichiometric Nb<sub>2</sub>O<sub>5</sub>, and slightly off-stoichiometric containing a variety of different defects. The other five structures are different crystalline phases (with spacegroup): NbO (Pm3m), NbO<sub>2</sub> (P4<sub>2</sub>/mnm), N-Nb<sub>2</sub>O<sub>5</sub> (C<sub>2</sub>/m), M-Nb<sub>2</sub>O<sub>5</sub> (I4/mmm), and B-Nb<sub>2</sub>O<sub>5</sub> (C<sub>2</sub>/c). The data is given in terms of four different folders: (1) VASP POSCARs for amorphous structures (called amorph_POSCARs), (2) VASP POSCARs for crystalline structures (called crystalline_nboxide_structures), (3) OCEAN outputs for amorphous structures (called amorph_U4), and (4) OCEAN outputs for crystalline structures (called cryst_U4). The 'amorph_U4' folder contains subfolders for each structure, and within each subfolder is a 'Results' folder containing the OCEAN input and output files, including individual XAS spectra for each individual oxygen atom in the structure. The organization of the 'cryst_U4' folder structure is the same as the 'amorph_U4' folder.</p> <p>To calculate the XAS spectra within the OCEAN code, we first performed DFT (using Quantum Espresso) with an energy cut-off of 92 Ryd., and a simplified Hubbard U of 4 eV was applied to the Nb <em>d</em> orbitals. The `O-high' and `Nb-sp' pseudopotentials from PseudoDojo were used. For the BSE, the electron orbitals were down-sampled onto real space grids chosen to match 1 grid point per 1 a.u., the k-point meshes were chosen to exceed 1 grid point per 0.16 a.u.<sup>-1</sup>, and the number of conduction bands was set to 0.126 times the unit cell volume (in a.u.<sup>3</sup>). <br> For the screening, electron orbitals were calculated on k-point meshes exceeding 1 grid point per 0.56 a.u.<sup>-1</sup>, and the number of conduction bands was set to 0.437 times the unit cell volume (in a.u.<sup>3</sup>).<br> A Lorentzian core-hole broadening of 0.07 eV was included, and additional Gaussian broadening of 0.5 eV was applied.</p>
A step towards understanding plastic complexity: antimony speciation in consumer plastics and synthetic textiles revealed by XAS - supporting data
<p>This dataset contains all data related to "A step towards understanding plastic complexity: antimony speciation in consumer plastics and synthetic textiles revealed by XAS"</p>
XMCD data and XAS spectra, and simulation data for Clocked Dynamics in Artificial Spin Ice
<p><strong>Experimental data</strong></p><p>Raw data of XMCD images collected at ALBA Synchrotron between 8th to 12th of September 2022. The data are used to create the experimental magnetization curves and magnetic contrast images in the paper <i>Clocked dynamics in artificial spin ice. </i>Additionally, XAS spectra of the Fe L3 edge obtained prior to imaging are included.</p><p>Folder numbers starting at 225 through to 320 contain the data for the unipolar clocking experiment. The folder "001_XAS_Fe" contains the XAS spectrum of the sample taken prior to this series. <br>Folder numbers starting at 166 through to 217 contain the data for the bipolar clocking experiment. The folder "013_XAS_Fe_L3_CN" contains the XAS spectrum of the sample prior to this series.</p><p><strong>Simulation data</strong></p><p>The resulting data from flatspin simulations that are plotted as magnetization curves in the paper <i>Clocked dynamics in artificial spin ice. </i></p><p>The folder "flatspin-unipolar" contains the data for the unipolar clocking experiment.<br>The folder "flatspin-bipolar" contains the data for the bipolar clocking experiment.</p>
LISA XAS Database
<p>A <a href="https://lisa.iom.cnr.it/xasdb/" target="_blank" rel="noopener">database of XAS spectra </a>of reference compounds collected at BM08 - LISA beamline. </p>
As-bearing Minerals Raw XAS Data
<p>This dataset includes raw XAS data collected in HERFD and transmission-detection mode for As-bearing reference minerals. This data was collected at 20-ID-C at the Advanced Photon Source at the Argonne National Laboratory.</p>
Co K-edge XAS files
<p>38 files uploaded as .avg files for Co K-edge XAS data reported in <strong>Diffusion- and pH-dependent reactivity of layer-type MnO<sub>2</sub>: Reactions at particle edges versus vacancy sites</strong> by Yuheng Wang<sup>1</sup>, Sassi Benkaddour<sup>1</sup>, Francesco Femi Marafatto<sup>1</sup>, Jasquelin Peña<sup>1*</sup></p> <p><sup>1 </sup>Institute of Earth Surface Dynamics, University of Lausanne, CH-1015 Lausanne, Switzerland</p> <p>*Corresponding author: jasquelin.pena@unil.ch</p> <p>Note: File names correspond to names used in the manuscript except that the % sign has been excluded from the loading value.</p>
Time-Resolved XAS Provides Direct Evidence for Oxygen Activation on Cationic Iron in a Bimetallic Pt-FeOx/Al2O3 Catalyst
<p>Open data for "Time-Resolved XAS Provides Direct Evidence for Oxygen Activation on Cationic Iron in a Bimetallic Pt-FeOx/Al2O3 Catalyst" published in ACS Catal. 2021, 11, 11793−11805 <a href="https://doi.org/10.1021/acscatal.1c02795">https://doi.org/10.1021/acscatal.1c02795</a> </p>
QM9-XAS database of 56k QM9 small organic molecules labeled with TDDFT X-ray absorption spectra
<p>Database for training graph neural network (GNN) models in <strong>Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra, </strong>by Amir Kotobi, Kanishka Singh, Daniel Höche, Sadia Bari, Robert H.Meißner, and Annika Bande.</p> <p><strong>Included:</strong></p> <ul> <li>qm9_Cedge_xas_56k.npz: the TDDFT XAS spectra of 56k structures from the QM9 dataset, were employed to label the graph dataset. The dataset contains two pairs of key/value entries: <strong>spec_stk</strong>, which represents a 2D array containing energies and oscillator strengths of XAS spectra, and <strong>id</strong>, which consists of the indices of QM9 structures. This data was used to create the QM9-XAS graph dataset.</li> <li>qm9xas_orca_output.zip: the raw ORCA output of TDDFT calculations for the 56k QM9-XAS dataset consists of excitation energies, densities, molecular orbitals, and other relevant information. This unprocessed output serves as a source to derive ground truth data for explaining the predictions made by GNNs.</li> <li>qm9xas_spec_train_val.pt: processed graph train/validation dataset of 50k QM9 structures. It is used as input to GNN models for training and validation.</li> <li>qm9xas_spec_test.pt: processed graph test dataset of 6k QM9 structures. It is used to test the performance of trained GNN models.</li> </ul> <p><strong>Notes on the datasets:</strong></p> <ul> <li>The QM9-XAS dataset was created using ORCA electronic structure package [Neese, F., WIREs Computational Molecular Science 2012, 2, 73–78] to calculate carbon K-edge XAS spectra with the time-dependent density functional theory (TDDFT) method [Petersilka, M.; Gossmann, U. J.; Gross, E. K. U., Phys. Rev. Lett. 1996, 76, 1212–1215]</li> <li>The molecular structures of QM9-XAS datasets were sourced from the QM9 database [R. Ramakrishnan, P. O. Dral, M. Rupp, and O. A. Von Lilienfeld, <em>Sci. Data</em> 1, 1 (2014)].</li> </ul> <p><strong>Funding:</strong></p> <p>This<strong> </strong>research was funded by HIDA Trainee Network program, HAICU, Helmholtz AI-4-XAS, DASHH and HEIBRiDS graduate schools. For theoretical calculations and model training, computational resources at DESY and JFZ were used. </p>
XRD, XAS, EIS, muSR datasets for research paper
<p>Datasets from article titled "<span>The role of aliovalent dopants on the structural and transport properties of Li<sub>6</sub>La<sub>2</sub>BaTa<sub>2</sub>O<sub>12</sub> garnet Li-ion solid electrolyte"</span></p>
INFLUENCE OF THE RARE EARTH ELEMENT YB ON THE PHOTOLUMINOSCENCE PROPERTIES OF EPITAXIAL FILMS OF GAAS AND ALXGA1-XAS
Open the record for dataset details and reuse information.
Expression profile of human 786-O cells overexpressing Bcl-xAS lncRNA
GEO Series GSE38766. Homo sapiens. 8 samples. Type: Expression profiling by array.
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.