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308 results for “electronic structure”
Data from: Multiband semimetallic electronic structure of superconducting Ta2PdSe5
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Nonlinear Landau resonant interaction between kinetic Alfven waves and thermal electrons: Excitation of time domain structures
<p>Data repository for ``Nonlinear Landau resonant interaction between kinetic Alfven waves and thermal electrons: Excitation of time domain structures''. This repository contains two main datasets: (1) linear kinetic dispersion relation of kinetic Alfven waves (using HOTRAY code); (2) particle-in-cell simulations of time domain structures driven by kinetic Alfven waves (using OSIRIS code).</p> <p> </p> <p>HOTRAY.zip: The linear kinetic dispersion relation of kinetic Alfven waves.</p> <p>osiris_simulation1.zip: The particle-in-cell simulation in the weak nonlinear Landau resonance regime.</p> <p>osiris_simulation2.zip: The particle-in-cell simulation in the strong nonlinear Landau resonance regime.</p>
Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure
The structural and electronic density of states, magnetic, and elastic properties of Mo2FeB2 under high pressure have been investigated with first principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasiharmonic Debye model. The volume of Mo2FeB2 decreases with the increasing pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened, and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the antiferromagnetic phase and the magnetic moments decrease with the increasing pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increasing pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure
Structural Analysis of the Caenorhabditis elegans Dauer Larval Anterior Sensilla by Focused Ion Beam-Scanning Electron Microscopy
<p>These data sets belong to the following publication:</p> <p>Britz S, Markert SM, Witvliet D, Steyer AM, Tröger S, Mulcahy B, Kollmannsberger P, Schwab Y, Zhen M and Stigloher C (2021) Structural Analysis of the <em>Caenorhabditis elegans</em> Dauer Larval Anterior Sensilla by Focused Ion Beam-Scanning Electron Microscopy. Front. Neuroanat. 15:732520. doi: 10.3389/fnana.2021.732520</p> <p>Please read the README.txt file before using these data sets.</p>
Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput ab initio calculations
<p>AiiDA archives of the calculations presented in the paper "Electronic structure fingerprints of nickel-cobalt-manganese oxide from x-ray spectroscopy and high-throughput <em>ab initio</em> calculations".</p> <p> </p> <ul> <li>structures_and_general_info.aiida: The "EnumlibCalcJob" to generate the structural candidates, the resulting initial structures and AiiDA "Dict" nodes containing the mapping of the different steps (via their corresponding <em>uuid</em>) to each structure.</li> <li>pre_optimization.aiida: The relevant calculations to perform the pre-relaxation.</li> <li>optimization.aiida: The relevant calculations to perform the final structural optimization.</li> <li>electronic_structure.aiida: The bandstructure and DOS/PDOS calculations. All preliminary calculations such as SCF and NSCF calculations to obtain the eigenvalues are included as well.</li> </ul> <p>Finally, the Pandas DataFrame containing the PDOS for each site of all the structures (resolved into orbital and spin contributions) which builds the foundation for the presented analysis is stored in the `pickle` format in `pdos_all.pckl`.</p>
Numerical simulations on electron wing-like structures formed at a negatively-charged spacecraft moving in a magnetized plasma
<p>Numerical and observational data presented in Miyake et al. (2019): Electron wing-like structures formed at a negatively-charged spacecraft moving in a magnetized plasma. The format of the dataset is described in the PDF document (2019JA027379_supporting_information.pdf).</p>
DFT-predicted equilibrium structures and electron transfer coordinate: CuPYBCP, CoPYN5, and CuPYBCP-CoPYN5
<p>Fully relaxed equilibrium structures of <strong>CuPYBCP</strong>, <strong>CoPYN5</strong>, and <strong>CuPYBCP</strong>-<strong>CoPYN5</strong> as predicted at the DFT level of theory (PBE0/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). The total charge as well as the multiplicity are indicated in the filename of the respective structure, e.g., “CuPYBCP-1.1-FC.xyz” being the ground state structure of <strong>CuPYBCP</strong> with a charge of “1” and with a multiplicity of “1” (singlet), while “CuPYBCP-0.2-FC.xyz” is the structure of its singly reduced “0” (uncharged) doublet “2” ground state. In case of the triplet intermediates, the labels “IL” (intraligand) and “MLCT” (metal-to-ligand charge transfer) indicate the electronic nature of the respective open-shell species.</p> <p>Structures along the electron transfer coordinate (<em>R</em><sub>ET</sub>) in <strong>CuPYBCP-CoPYN5</strong>, approximated by means of a linear-interpolated internal coordinate (LIIC) that connects the equilibrium structure of the electron donor state “D” and electron acceptor state “A”, are summarized in one trajectory file “CuPYBCP-CoPYN5-LIIC-2.3.trj”.</p>
Modeling the electronic structure of organic materials: A solid-state physicist's perspective
<p>electronic and optical properties of anthracene molecules and anthracene crystal structure. <br> </p>
Data from: Microcrystal Electron Diffraction (MicroED) Structure Determination of a Mechanochemically Synthesized Co-crystal not Affordable from Solution Crystallization
<p>Solid-state grinding can provide “mechano-distinctive” cocrystals that are not accessible from solutions. Herein, we demonstrate the structure determination of a powdered mechano-distinctive cocrystal of 2-aminopyrimidine and succinic acid in a 2:1 molar ratio using microcrystal electron diffraction.</p>
Data from Imaging and structure analysis of ferroelectric domains, domain walls, and vortices by scanning electron diffraction
<p><strong>Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent chiral structures and symmetry-breaking distortions that underpin functional properties. Quantifying nanoscale structural features with statistical significance, however, is complicated by the subtleties of dynamic diffraction and coexisting contrast mechanisms, which often results in low signal-to-noise and the superposition of multiple signals that are challenging to deconvolute. Here we apply scanning electron diffraction to explore local polar distortions in the uniaxial ferroelectric Er(Mn,Ti)O<sub>3</sub>. Using a custom-designed convolutional autoencoder with bespoke regularization, we demonstrate that subtle variations in the scattering signatures of ferroelectric domains, domain walls, and vortex textures can readily be disentangled with statistical significance and separated from extrinsic contributions due to, e.g., variations in specimen thickness or bending. The work demonstrates a pathway to quantitatively measure symmetry-breaking distortions across large areas, mapping structural changes at interfaces and topological structures with nanoscale spatial resolution.</strong></p>
Structural, electronic and mechanical properties of double core carbon nanothreads (Supplemental Files)
<p>The structures shown here are examples of the double core nanothreads studied in the article entitled “Structural, electronic and mechanical properties of double core carbon nanothreads” published on Carbon (https://doi.org/10.1016/j.carbon.2023.118387) and authored by Caio M. Miliante, J. P. Dotto de Matos and André R. Muniz. These structures are shared with the ".cif" file format generated from the VESTA program (https://jp-minerals.org/vesta/en), which can also be used to visualize them.</p>
The nanoscale ordering of cellulose in a hierarchically structured hybrid material revealed using scanning electron diffraction
<p>Scanning Electron Diffraction data and Python Notebooks used for data analysis of cellulose nanofiber orientation in the cell walls of composite material, transparent wood. The notebooks can be used to create Figures 1c, 3a and 5d in publication "The nanoscale ordering of cellulose in a hierarchically structured hybrid material revealed using scanning electron diffraction".</p> <p> </p>
Ultra Structure Of Peritoneum At Electronic Microscopy In Control Subjects And Patients With Gastric Cancer
ClinicalTrials.gov study NCT00935779. IPD Sharing: Not stated. Countries: 1. Publications: 0.
A Structured Protocol to Evaluate Efficacy and Safety of a Popular Electronic Nicotine Delivery Device (E-Cigarette) Efficacy and Safety of a Popular Electronic Nicotine Delivery Device (E-Cigarette)
ClinicalTrials.gov study NCT01188239. IPD Sharing: Not stated. Countries: 1. Publications: 0.
Improvement of an Algorithm to Detect Structural Heart Murmurs in Adult Patients Using Electronic Stethoscopes
ClinicalTrials.gov study NCT07202104. IPD Sharing: NO. Countries: 1. Publications: 0.
Data from: First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure
Open the record for dataset details and reuse information.
GREECE -- Ground-to-Rocket Electrodynamics-Electrons Correlative Experiment: High resolution rocket and ground-based investigations of small-scale auroral structure and dynamics Project
<p> <strong>Methodology </strong>The methodology is based on making comparisons between downward electron flux, DC electric fields, electromagnetic waves, and auroral morphology. The proposed project will launch a rocket from Poker Flat over Fort Yukon to an apogee of 200-300 km when arc or arcs are present that has optical shear-flows present. Data from downgoing electron fluxes over a large energy range, electron density (Langmuir probe), electric and magnetic fields from the in-situ rocket payload and images from all-sky and narrow field cameras at Poker Flat and Fort Yukon will be produced and analyzed. All instrumentation is selected so that high temporal resolution can be achieved. &nbsp;</p>
FIGURES 1–6 in The morphological diversity of Mymaridae (Hymenoptera): an atlas of scanning electron micrographs. Part 1. General overview and structure of the head
FIGURES 1–6. Mymaridae heads. Anterior (1, 2) and posterior (3–6). Acronyms explained in Appendix 1.
Ultrafast spin transfer and its impact on the electronic structure
<p>Data for the publication "Ultrafast spin transfer and its impact on the electronic structure".</p> <p> </p>
FIGURES E65–E67 in The morphological diversity of Mymaridae (Hymenoptera): an atlas of scanning electron micrographs. Part 1. General overview and structure of the head
FIGURES E65–E67. Mymaridae heads, ventral.
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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.