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139 results for “structural properties”
Development and Comparison of Model-Based and Data-Driven Approaches for the Prediction of the Mechanical Properties of Lattice Structures
<p>This dataset comes from the following paper:</p> <p>Chiara Pasini, Oscar Ramponi, Stefano Pandini, Luciana Sartore, Giulia Scalet, Development and Comparison of Model-Based and Data-Driven Approaches for the Prediction of the Mechanical Properties of Lattice Structures, J. of Materi Eng and Perform, 2024. <a href="https://doi.org/10.1007/s11665-024-10199-x">https://doi.org/10.1007/s11665-024-10199-x</a></p> <p>It contains:</p> <ul> <li>"Notes.pdf" describing all the files uploaded</li> <li>. m of the neural network</li> <li>. inp of the Abaqus finite element simulations</li> </ul>
DNA structural properties of archaeal promoters
<p>Supplementary information used in a study regarding the characterization of promoter sequences of archaea.</p>
Structures and Properties of Known and Postulated Interstellar Cations
<p>Positive ions play a fundamental role in interstellar chemistry, especially in cold environments where chemistry is believed to be mainly ion driven. We have carried out new accurate quantum chemical calculations to identify the structures and energies of 262 cations with up to 14 atoms that are postulated to have a role in interstellar chemistry. Optimized structures and rotational constants were obtained at the M06-2X/cc-pVTZ level, while electric dipoles and total electronic energies were computed with CCSD(T)/aug-cc-pVTZ//M06-2X/cc-pVTZ single-point energy calculations.</p>
Dataset for publication Sikora P., El-Khayatt A.M., Saudi H.A., Liard M., Lootens D., Chung S.-Y., Woliński P., Abd Elrahman M. Rheological, mechanical, microstructural and radiation shielding properties of cement pastes containing magnetite (Fe3O4) nanoparticles. International Journal of Concrete Structures and Materials (2023), 17, 7
<p>Open dataset for publication Sikora P., El-Khayatt A.M., Saudi H.A., Liard M., Lootens D., Chung S.-Y., Woliński P., Abd Elrahman M. Rheological, mechanical, microstructural and radiation shielding properties of cement pastes containing magnetite (Fe3O4) nanoparticles. International Journal of Concrete Structures and Materials (2023), 17, 7. https://doi.org/10.1186/s40069-022-00568-y</p> <p>File 1 - X-ray diffractogram and particle size distribution (laser granulometry) data - *.opju (Origin)<br> File 2 - Rheological test results - *.opju (Origin)<br> File 5 - Mechanical peformance (early strength - ultrasounds and compressive strength) and density test results - *.opju (Origin)<br> File 4 - Mercury intrusion porosimetry test data - *.opju (Origin)</p>
Relaxation effects in twisted bilayer molybdenum disulfide: structure, stability, and electronic properties
<p><strong>Abstract</strong></p> <p>Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes the corrugation of individual layers, formation of stacking domains and other structural elements, and electronic structure changes due to the atomic reconstruction and superlattice effects. However, how these properties change with the twist angle, <em>θ</em>, is not yet well understood. Here, we monitor the change of twisted bilayer (tBL) MoS<sub>2</sub> characteristics as a function of <em>θ</em>. We identify distinct structural regimes, each with particular structural and electronic properties. We employ a hierarchical approach ranging from a reactive force field through the density-functional-based tight-binding approach and density-functional theory. To obtain a comprehensive overview, we analyzed a large number of tBLs with twist angles in the range of <span class="math-tex">\(\theta=0.2^\circ\dots59.6^\circ\)</span>. Some systems include up to half a million atoms, making structure optimization and electronic property calculation challenging. For <span class="math-tex">\(13^\circ \lessapprox \theta \lessapprox 47^\circ\)</span>, the structure is well-described by a moiré regime composed of two rigidly twisted monolayers. At small twist angles (<span class="math-tex">\(\theta\leq3^\circ\)</span> and <span class="math-tex">\(57^\circ\leq\theta\)</span>), a domain-soliton regime evolves, where the structure contains large triangular stacking domains, separated by a network of strain solitons and short-ranged high-energy nodes. The corrugation of the layers and the emerging superlattice of solitons and stacking domains affects the electronic structure. Emerging predominant characteristic features are Dirac cones at <em>K</em> and kagome bands. These features flatten for <em>θ</em> approaching 0<sup>∘</sup> and 60<sup>∘</sup>. Our results show at which range of <em>θ</em> the characteristic features of the reconstruction, namely extended stacking domains, the soliton network, and superlattice, emerge and give rise to exciting electronics. We expect our findings also to be relevant for other tBL systems.</p> <p>DOI: 10.1088/2053-1583/aceb75</p> <p><strong>Overview</strong></p> <p>This repository contains calculation files, optimized structures, and visualization movies for studies of twisted-bilayer MoS<sub>2</sub>, focussing on structural properties and electronic structure. Each directory has its own README.md file with additional information, separated by what data is included and the method used.</p> <p><strong>Geometry optimization</strong></p> <ul> <li>Directory `calc_structure_optimization_ReaxFF`: calculation files of the structure optimization of all studied structures, done with ReaxFF.</li> <li>Directory `calc_structure_optimization_DFT`: validation calculation files of the ReaxFF-optimized structures using DFT optimization.</li> </ul> <p><strong>Electronic structure calculations</strong></p> <ul> <li>Directory `calc_electronic_properties_DFT`: calculation files of electronic structure calculations on the DFT level.</li> <li>Directory `calc_electronic_properties_DFTB`: calculation files of electronic structure calculations on the DFTB level</li> </ul> <p><strong>Results</strong></p> <ul> <li>Directory `structures_rigidly_twisted`: structure files in cif format of the rigidly twisted (flat) systems, labeled by their twist angle.</li> <li>Directory `structures_fully_optimized`: structure files in cif format of the fully ReaxFF-optimized systems, labeled by their twist angle.</li> <li>Directory `movies`: visualization of the change of the interlayer distance landscape and the strain fields with the twist angle.</li> <li>Additionally, the script `plot_interlayer_distance.py` is included, which was used to create the individual frames of the movie showing the interlayer distance.</li> </ul>
Similar but different: Revealing the relative roles of species‐traits versus biome properties structuring genetic variation in South American marsh rats
<p>Aim: Wetland habitats, and the ecological restrictions imposed by them, structure patterns of genetic variation in constituent taxa. As such, genetic variation may reflect properties of the specific biomes species inhabit, or shared life history traits among species may result in similar genetic structure. We evaluated these hypotheses jointly by quantifying the similarity of genetic structure in three South American marsh rat species (Holochilus), and test how genetic variation in each species relates to biome‐specific environmental space and historical stability.</p> <p>Location: South America.</p> <p>Taxon: Rodentia.</p> <p>Methods: Using complementary analyses (Mantel tests, dbRDA, Procrustes, covariance structure of allele frequencies and environmental niche models [ENMs]) with 8,000–32,000 SNPs per species, we quantified the association between genomic variation and geographic and/or environmental differences.</p> <p>Results: Significant association between genetic variation and geography was identified for all species. Similarity in the strength of the association suggests connectivity patterns dictated by shared species‐traits predominate at the biome scale. However, substantial amounts of genetic variation are not explained by geography. Focusing on this portion of the variance, we demonstrate a significant quantitative association between genetic variation and the environmental space of a biome, and a qualitative association with varying regional stability. Specifically, historically stable areas estimated from ecological niche models are correlated with local levels of geographic structuring, suggesting that local biome‐specific histories affect population isolation/ connectivity.</p>
High Throughput Exploration of Structure-Property Linkages in Dual Phase Steel
<p>Structure property linkage was studied in this research on a dual phase steel through microindentation and different microstructural characterization techniques; EBSD, SEM. A combination of intercritical annealing temperature and bake hardening provides nine different microstructures and as a result different strength values. Three intercritical temperatures result in different volume fractions of martensite. Additional cold work of 5 and 10 % thickness reduction followed by bake hardening is another parameter which results in strengthening. Samples were labeled in the format of aaa-bb-ccc; where aaa, bb, ccc represent intercritical annealing temperature, amount of cold work, and temperature of bake hardening respectively. The data set includes three kind of data: SEM images, EBSD scans, and microindebtation. Each folder set contains raw data and metadata related to testing settings. Quantification of microstructure is done using two point correlation and principle component analysis to find most important microstructural features in this material. Indentation strength for each processing paths were measured using spherical indentation technique. </p>
A voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modeling
<p>seq.fasta and P96787_1UAZ.fasta are the input files for I-TASSER suite.</p> <p>The command of running I-TASSER suite:<br> path-to-I-TASSER-dir/I-TASSERmod/runI-TASSER.pl -pkgdir path-to-I-TASSER-dir -libdir path-to-I-TASSER-lib-dir -seqname P96787 -datadir path-to-workdir -outdir path-to-outdir -java_home /usr/ -restraint2 P96787_1UAZ.fasta</p> <p>For detailed data please refer to I-TASSER documentation.</p> <p>The P96787_1UAZ_IT.zip is an archieve with I-TASSER output for the best achaerhodopsin-3 prediciton.</p> <p>SCRIPTS_GENERAL.zip contains all the scripts for the structure postprocessing: addition of hydrogen atoms,<br> chromophore insertion and equilibration, internal waters addition.</p> <p>P96787_wi.pdb is a final prepared structure.</p> <p>Input files for spectra calculations are rhodopsin_gaussian.inp and rhodopsin_orca.inp.</p> <p> </p>
Supplementary information for: "A voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modeling".
<p>This is supplementary data for F1000Research article: A voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modeling.</p> <p>Here are files for modeling archaerhodopsin-3 with I-TASSER, Medeller and RosettaCM algorithms, structure postprocessing and spectra calculations.</p>
Structures of FDA-approved drugs and their active metabolites and data sets of experimental PD and PK properties
<p>Data sets are extracted from the 2024 release of the e-Drug3D Database (2118 FDA-approved drug structures)</p> <ol> <li><strong>e-Drug3D_2118.zip </strong>(contains e-Drug3D_2118.sdf)<strong> -</strong> <strong>Chemical Structures</strong> - The e-Drug3D collection in SDF format file - one 3D conformer; ionization of carboxylic acid, phosphate, phosphonate, phosphonoamide, amidinium and guanidinium groups. The datablock contains the ID, name (INN), CAS number and Status.</li> <li><strong>e-Drug3D_2118_PK.csv - </strong><strong>Pharmacokinetics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, is_or_has a metabolite, routes of administration, Volume of distribution (VD), Clearance (Cl), Plasma Protein Binding (PPB), Half-life (t1/2), Bioavailability (F), Cmax/Tmax, comment on solubility.</li> <li><strong>e-Drug3D_2118_PD.csv -</strong> <strong>Pharmacodynamics</strong> - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, Primary target, ATC code(s), PDB codes and main list of drug targets.</li> <li><strong>e-Drug3D_2118_RD.csv -</strong> <strong>FDA Registration Data</strong> - Column/field value is separated by a semicolon. It contains the ID, name (INN), CAS number, First year of approval, Status, <a href="http://www.knapsackfamily.com/knapsack_core/top.php">KNApSAcK</a> or <a href="https://www.npatlas.org">NPAtlas</a> Id if natural product, all associated NDA numbers [FDA approval number, name of the label file in PDF format, company name, year of approval and commercial name of the drug] and the Indication/Therapeutic class information.</li> <li><strong>labels.tar.gz</strong> - The drug label files in PDF format (compressed directory). A label file is named with the NDA number. The NDA number is the approval number assigned by the FDA. A drug may possess several NDA numbers (see the above e-Drug3D-RD data set).</li> </ol>
A data set on_Electrical and colloidal properties of hydrogenated nanodiamonds: effects of structure, composition and size
<p>The data set to paper: </p> <p>Electrical and colloidal properties of hydrogenated nanodiamonds: effects of structure, composition and size</p> <p>Stepan Stehlik1,2*, Ondrej Szabo2, Ekaterina Shagieva2, Daria Miliaieva2, Alexander Kromka2, Zuzana Nemeckova3, Jiri Henych3, 4, Jan Kozempel5, Evgeny Ekimov6, Bohuslav Rezek7</p> <p>1 New Technologies – Research Centre, University of West Bohemia, Univerzitní 8, 306 14, Pilsen, Czechia<br>2 Institute of Physics of the Czech Academy of Sciences, Cukrovarnická 10, 162 00 Prague 6, Czechia<br>3 Institute of Inorganic Chemistry of the Czech Academy of Sciences, 250 68 Husinec-Řež, Czechia<br>4 Faculty of Environment, Jan Evangelista Purkyně University in Ústí nad Labem, Pasteurova 3632/15, 400 96 Ústí nad Labem, Czechia<br>5 Department of Nuclear Chemistry, Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 7, Prague 1, 115 19, Czechia<br>6 Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Moscow 108840, Russia<br>7 Faculty of Electrical Engineering, Czech Technical University in Prague, Technická 2, 166 27 Prague, Czechia</p> <p>*principal investigator: stehlik@fzu.cz</p> <p>Data manager: Jan Jaroš: Jan.Jaros2@vut.cz</p> <p>Date of data collection: 1. 6. 2020 - 18. 1. 2024</p> <p>All the data showed in the pictures are provided in X-Y format with described sample. Always, the respective Figure to which the data belong is provided in high resolution. <br>The data are in the following formats: <br>Figure 1: tiff, csv<br>Figure 2: tiff, csv<br>Figure 3: tiff, csv<br>Figure 4: tiff, csv<br>Figure 5: tiff, csv<br>Figure 6: tiff</p> <p>Data acquistion methods and conditions and data processing is provided in the Experimental part in the publication: DOI:10.1016/j.cartre.2024.100327</p> <p> </p> <p><span> </span></p>
Data for "From Kitchen Garden to Multifunctionality: Leek-inspired Surface Structures Introduce Optical and Self-cleaning Properties to Cellulose-based Films"
<p>UV-Vis:<br>The optical properties were measured from 300 nm to 800 nm. The transmittance and haze were calculated using the following equations, and the results were reported for three sets of measurements:<br>Transmittance (%) = T2/T1 × 100 <br>Haze (%) = (T4/T2 - T3/T1) × 100 <br>where T1 is the reference transmitted light without the sample, T2 is the total light transmitted with the presence of the sample, T3 is light beam scattering by the UV-Vis device, and T4 is the diffusive transmittance, referring to the light transmitted by both the sample and the device. <br>The zip files are named by noting 'UV-Vis' followed by the type of sample.</p> <p>Current density-Voltage:<br>Seven sets of measurements were conducted on perovskite solar cell (PSC) devices, comparing the performance of uncoated (noted as pristine) devices to those coated with the replica. Additionally, another seven sets of measurements compared the performance of devices with and without the replica+2%CW coating. The data are recorded in .txt files noted by 'Current density-Voltage spectra.'</p> <p>Light scattering with halogen light beam:<br>The intensity of the illuminated light is determined for the length of a horizontal line passing through the center by using image analysis. The intensities are provided for all the cases, i,e,. with no film, with plain CA film, and with the replica. The .txt file is named 'Light scattering with halogen light beam.'</p> <p> </p>
Dataset for: Anniés et al., "Accessing structural, electronic, transport and mesoscale properties of Li-GICs via a complete DFTB-model with machine-learned repulsion potential"
<p>GPrep training data, GPrep jupyter notebook, .skf files.</p> <p>The GPrep code is available at https://doi.org/10.5281/zenodo.3697913</p>
Nanotubes from the Misfit Layered Compound (SmS)1.19TaS2: Atomic Structure, Charge Transfer, and Electrical Properties_experimental dataset
<p>This dataset contains the raw experimental data for the Sreedhara et al., Nanotubes from the Misfit Layered Compound (SmS)1.19TaS2: Atomic Structure, Charge Transfer, and Electrical Properties, <em>Chem. Mater.</em> 2022, 34, 4, 1838–1853</p>
Data from: Variations in bark structural properties affect both water loss and carbon economics in neotropical savanna trees in the Cerrado region of Brazil
<p><span>Even after complete stomatal closure, plants lose water through the leaf cuticles and bark. This residual water conductance of leaves (g<sub>leaf-res</sub>) and stems (g<sub>bark</sub>) can negatively impact plant water balance and affect plant survival in seasonally dry environments. However, little is known about the costs and benefits associated with such water leaks, especially on stem level. </span></p> <p><span>Here, we characterized the structural and functional determinants of the variability in g<sub>bark</sub> across tropical savanna species to elucidate how variations in this trait are related to contrasting growth strategies. </span></p> <p><span>The high variability in g<sub>bark</sub> across species was associated with morphoantomical properties of the outer bark (thickness, density, and lenticel investment), and such characteristics influenced both stem transpiration and respiration, suggesting the existence of a trade-off between water conservation and oxygen permeability, which reflected contrasting growth and dehydration tolerance strategies</span><span>. For instance, species with higher g<sub>bark</sub> and g<sub>leaf-res</sub> presented a fast resource acquisition strategy but were more prone to drought-induced mortality by hydraulic failure. However, model simulations revealed that the relative contribution of g<sub>leaf-res</sub> and g<sub>bark</sub> to overall water balance depended on whether leaves were less or more resistant to cavitation than the stems. </span></p> <p><span>Synthesis. By combining correlative studies, experimental results, and a modeling exercise, we provide a new understanding of the costs and benefits associated with the variability in g<sub>bark</sub> across tropical savanna species, and a new perspective for studies of water relations and carbon economics in species from a hyperdiverse savanna. </span></p>
The dataset for an article - An Evaluation of 3D-Printed Materials' Structural Properties Using Active Infrared Thermography and Deep Neural Networks Trained on the Numerical Data
<p>Dataset used in the research presented in the article:</p> <p>Szymanik, Barbara. 2022. "An Evaluation of 3D-Printed Materials’ Structural Properties Using Active Infrared Thermography and Deep Neural Networks Trained on the Numerical Data" <em>Materials</em> 15, no. 10: 3727. https://doi.org/10.3390/ma15103727</p> <p>The database in the .mat (matlab) format contains arrays of double type related to: A - original thermograms obtained for the plate made with the 3D printing technique Ar - thermograms with ROI included FITorg - approximation of original thermograms ImDiff, ImInt, ImProp - data obtained after subtracting the approximation.</p>
Original data for publications: Study of the Temperature- and Pressure-Dependent Structural Properties of Alkali Hydrido-closo-borate Compounds, and: Pressure-induced phase transitions in Na2B12H12, structural investigation on a candidate for solidstate electrolyte
<p>Original data for publications (part of University of Geneva only):</p> <p>Study of the Temperature- and Pressure-Dependent Structural<br> Properties of Alkali Hydrido-closo-borate Compounds<br> Inorg. Chemistry 2022 61, 5224-5233, <br> https://doi.org/10.1021/acs.inorgchem.1c03681</p> <p>Pressure-induced phase transitions in Na2B12H12,<br> structural investigation on a candidate for solidstate electrolyte<br> Acta Cryst. B 2019 B75 406-413<br> https://doi.org/10.1107/S2052520619004670</p> <p> </p>
The Impact of Structural Modification on Electrochromic and Electroluminescent Properties of D-A-D Benzothiadiazole Derivatives with a Fluorene Linker and (Bi)Thiophene Units
Open the record for dataset details and reuse information.
T2* and quantitative susceptibility mapping in an equine model of post-traumatic osteoarthritis: prediction of mechanical and structural properties
<p>Dataset for the manuscript titled "T2* and quantitative susceptibility mapping in an equine model of post-traumatic osteoarthritis: assessment of mechanical and structural properties"</p>
Comparison of Dielectric Properties and Structure of Lunar Regolith at Chang'e-3 and Chang'e-4 Landing Sites Revealed by Ground Penetrating Radar
<p><strong>Fig 2(d) dataset.</strong> Signal Power profile and after R<sup>2</sup>, R<sup>3</sup>, R<sup>4 </sup>backscatter/spreading correction. The first column is depth in meter, second column is original data, third, forth, fifth column is original data after R<sup>2</sup>, R<sup>3</sup>, R<sup>4</sup> correction,respectively.</p> <p><strong>Fig 3(b) dataset. </strong>The first five days of Lunar penetrating radar (LPR) of CE-4 site with Auto Gain Control (AGC) method. Each column represents a single sample of data.</p> <p><strong>Fig 3(c) dataset. </strong>LPR dataset of CE-4 site using an exponential equation gain function for amplitude compensation. Each column represents a single sample of data.</p>
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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.