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3,206 results for “property (T)”

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zenodo36/100

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 - &nbsp;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>

opencc-by-4.0Jan 2021View details →
zenodo36/100

Radionuclide, organic matter, geochemical and colorimetric properties of potential source material and target sediment for conducing sediment fingerprinting approaches in the Dzoumogné reservoir, Mayotte Island, France

<p>The current dataset was compiled to study sediment fingerprintings practices, i.e tracer selection and contribution modelling. Colorimetric properties analysed with a portable diffuse reflectance spectrophotometer (Konica Minolta CM-700d) and geochemical contents obtained with an energy dispersive X-ray fluorescence spectrometer (ED-XRF Epsilon 4), organic matter and stable isotopes were analysed by EA-IRMS and radionuclides using coaxial N- and P- type HPGe detectors (Canberra/Ortec). These properties &nbsp;were analysed in potential source material that may supply sediment to the Dzoumogné reservoir, Mayotte island, France. Three potential soil source materials (n = 57) were considered: cropland (n = 29), forest (n = 13) and subsurface material originating from channel bank collapse, landslides, badlands (n = 16). A sediment core was collected in the Dzoumogné reservoir (Target) on the 8th October 2021 and 20 layers were sampled.</p><p>The current dataset comprises two Excel files including the metadata description and the data itself.</p>

opencc-by-4.0Oct 2023View details →
zenodo36/100

Thermal and dynamo evolution of the lunar core based on transport properties of Fe-S-P alloys

<p>These data are our original measured resistivity data and calculation data.&nbsp;</p>

opencc-by-4.0Oct 2023View details →
zenodo36/100

Modeled Greenland firn properties in warming and cooling experiments

<p>This dataset contains processed output from the SNOWPACK firn model forced by idealized MERRA-2 data. Please see the readme for a detailed description of each file.</p>

opencc-by-4.0Nov 2023View details →
zenodo36/100

Beam properties within the momentum acceptance of a clinical gantry beamline for proton therapy

<p>Publicly accessible data associated with the publication:&nbsp;</p><p><strong>Beam properties within the momentum acceptance of aclinical gantry beamline for proton therapy</strong>.&nbsp;</p><p>AC Giovannelli, V Maradia, D Meer, S Safai, S Psoroulas, M Togno, C Bula, DC Weber, AJ Lomax, G Fattori. Med Phys 2022;49(3):1417-1431. <a href="https://doi.org/10.1002/mp.15449">https://doi.org/10.1002/mp.15449</a></p><p>Data generated within the project "New concept for adaptive real time tumour tracking" funded by the Swiss National Science Foundation (SNSF) under grant agreement 200021_185082: <a href="https://data.snf.ch/grants/grant/185082">https://data.snf.ch/grants/grant/185082</a>&nbsp;</p><p>&nbsp;</p>

opencc-by-4.0Nov 2023View details →
zenodo36/100

Supporting Data for: A Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties

<p>Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.&nbsp;These expensive periodic calculations can be circumvented by the usage of embedding methods in which for instance the periodic calculation is only performed at a lower-cost level and then monomer energies and dimer interactions are replaced by those of the higher-level method.&nbsp;Herein, we extend upon such a multimer embedding approach to enable energy corrections for trimer interactions and the calculation of harmonic vibrational properties up to the dimer level.&nbsp;We evaluate this approach for the X23 benchmark set of molecular crystals by approximating a periodic hybrid density functional (PBE0+MBD) by embedding multimers into less expensive calculations using a generalized-gradient approximation (GGA) functional (PBE+MBD).&nbsp;We show that trimer interactions are crucial for accurately approximating lattice energies within 1 kJ/mol and might also be needed for further improvement of lattice constants and hence cell volumes.&nbsp;Finally, vibrational properties are already very well captured at the monomer and dimer level, making it possible to approximate vibrational free energies at room temperature within 1 kJ/mol.</p><p>This supporting dataset includes results of PBE0+MBD, PBE+MBD, and multimer embedding calculations for the X23 set of molecular crystals. See the included README.md file for more details. The related preprint can be found at&nbsp;<a href="https://doi.org/10.48550/arXiv.2209.02687">https://doi.org/10.48550/arXiv.2209.02687</a>.</p>

opencc-by-4.0Sep 2022View details →
zenodo36/100

Engineering surgical face masks with photothermal and photodynamic plasmonic nanostructures for enhancing filtration and on-demand pathogen eradication_[photothermal properties]

<p>Engineering surgical face masks with photothermal and photodynamic plasmonic nanostructures for enhancing filtration and on-demand pathogen eradication: photothermal properties</p>

opencc-by-4.0Nov 2023View details →
dryad36/100

Data and analysis scripts: Evidence supporting an evolutionary trade-off between material properties and architectural design in Anolis lizard long bones

<p>In biology, 'many-to-one mapping' occurs when multiple morphological forms can meet a particular functional demand. Knowledge of this mapping is crucial for understanding how selection on performance shapes the evolution of morphological diversity. Past research has focused primarily on the potential for geometrically alternative morphological designs to produce equivalent performance outcomes. Here we ask whether the material properties of biological tissues hold similar potential. Through phylogenetic comparative study of <em>Anolis</em> lizards, we show that the architectural design and mineral density of the femur trade off in a many-to-one functional system, yielding a morphospace featuring parallel isolines in size-relative bending strength. Anole femur evolution has largely tracked a narrow band of strength isolines over phylogenetic timescales, suggesting that geometry and mineral content shape the course of macroevolution through compensatory effects on performance. Despite this conserved evolutionary relationship, insular and continental species evolve strong bones differently, likely reflecting underlying ecological differences. Mainland anoles, which exhibit fast-paced life histories, typically have femora with lower mineralization and thinner walls than island species, which exhibit the opposite strategy. Together, our results reveal an overlooked dimension in the relationship between form and function, expanding our understanding of how many-to-one mapping can shape patterns of phenotypic diversity.</p>

opencc-zeroNov 2023View details →
zenodo36/100

Coseismic frictional heating with concomitant hydrothermal fluid circulation revealed by rock magnetic properties of fault rocks from the rupture of the 2008 Wenchuan earthquake, China

<p>This repository contains the rock magnetic data&nbsp;associated with the manuscript entitled "Coseismic frictional heating with concomitant hydrothermal fluid circulation revealed by rock magnetic properties of fault rocks from the rupture of the 2008 Wenchuan earthquake, China" by Yan&nbsp;et al. published in <i>Geochemistry, Geophysics, Geosystems, </i>24, e2023GC011223. https://doi.org/10.1029/2023GC011223</p>

opencc-by-4.0Oct 2023View details →
zenodo36/100

Database of topsoil chemical and physical properties in Croatia

<h3>Sources</h3><p>Data for database is collected from four main sources:&nbsp;</p><ul><li>Data published in book "Martinović, J. and Vranković, A. (Editors), 1997. Baza podataka o hrvatskim tlima, I. Državna uprava za zaštitu prirode i okoliša, Zagreb" labeled as "martinovic_1997" in the database.<ul><li>This source consists of 2199 pedological profiles sampled from 1963 to 1996, most of which include depth to bedrock information.</li></ul></li><li>Data from project: "Spatial variability of trace and toxic metals in agricultural soils of Croatia", Ministry of Science and Education and Croatian Waters. Project leader: prof.dr.sc. Marija Romić from Faculty of Agriculture, Zagreb, labeled as "agricultural_2013".<ul><li>Data are sampled from "database of properties and quality of agricultural soils of Croatia" on 8x8 km grid and consists only from top soil samples (0-30 cm). There are 811 samples in this database.</li></ul></li><li>Data from the the project: "Change in soil carbon stocks and calculation of trends in total nitrogen and organic carbon in soil and C: N ratio", from Ministry of Environmental Protection and Energy, carried on by Croatian Geological Institute (HGI), the Croatian Forestry Institute (HŠI) and the Agricultural Land Agency (APZ).<ul><li>This dataset consists of two subsets:<ul><li>"azo_2013" - 2519 samples of topsoil (0-25 cm), from 1994 to 2004 for making of Geochemistry Atlas of Croatia</li><li>"azo_2016" - 742 locations were revisited during 2015-2016 and new samples are taken and analyzed in horizons 0-10 cm, 10-20 cm, 20-30 cm.</li></ul></li></ul></li><li>Network of piezometers</li></ul><h3>Description of sources&nbsp;</h3><h4>Martinović, J. and Vranković, A. (Editors), 1997. Baza podataka o hrvatskim tlima (Database of Croatian Soils)&nbsp;</h4><p>The database contains data on soil profiles and covers the total area of the Republic of Croatia. Only data accepted by external control are entered in the Database, as well as those profiles for which there is a minimum data. External control of data reliability was performed by comparing the genetical-morphological characteristics of the soil determined by field research and the data of laboratory soil analyses. The profiles for which the field and laboratory analyses are found to differ are rejected. In addition to data on soil properties, basic data on pedogenetic factors are given. The soil profiles surveyed in the period 1963-1996 are entered in the database. The majority of data come from the Basic Pedological Map of Croatia (Osnovna pedološka karta Hrvatske - OPKH) project. The following are entered in the Database: 1347 profiles in volume I and 851 profiles in volume II, a total of 2198 pedological profiles</p><h4>Spatial variability of trace and toxic metals in agricultural soils of Croatia, Project Leader: Marija Romić&nbsp;</h4><p>The problem of exposure of agricultural soils to different anthropogenic inputs of toxic metals, but also of other potentially toxic substances, has acquired global dimensions in the last decades. Besides atmospheric deposition, environmental dispersion of chemicals used in agriculture is an important factor directly affecting the natural soil functions, or indirectly endangering the biosphere by bioaccumulation and inclusion into the food chain. Metal concentrations in soil can be generally predicted starting with the element abundance in the parent material. The extent to which pedogenesis affects heavy metals distribution varies according to the prevailing factors affecting soil processes. Because of the toxicity to plants and animals, it is important to determine their content, forms and distribution. Such hypotheses may be tested by total metal content determination, as well as other elements relevant for geochemical valorization of the agricultural soils of Croatia. Thus, the spatial variability and baseline of elements in soils will be determined by means of relevant statistical and geostatistical methods. The maps of toxic metal distribution will be produced and the suitability of soils for agriculture will be assessed. GIS is increasingly used in environmental assessment studies because of its ability to superimpose different spatial information and to combine them with the results of statistical analysis, enabling thus the detection of complex spatial relationships among different parameters. Geostatistics and multivariate statistics has been widely used in geochemical studies to identify pollution sources and to apportion natural vs. anthropogenic contribution, establishing a geochemical background as well. The main objectives of the investigation are: (i) to provide a geochemical database relevant to the agricultural soils in Croatia; (ii) to provide a detailed information about the natural variability of the geochemical background which is pertinent to administrative and legal issues as well as to safety food production and environmental protection; (iii) presenting the influence of human and other environmental activities on the soil quality mainly regarding the toxic and trace metal contents, and (iv) we are going to observe the influence of natural conditions on regional differences which have been widely neglected so far, and have not been taken into account while national regulations and guidelines on soil toxic metal contents have been established.</p><h4>Change in soil carbon stocks and calculation of trends in total nitrogen and organic carbon in soil and C: N ratio&nbsp;</h4><p>The project is funded by the Fund for Environmental Protection and Energy Efficiency within the Program "Upgrading and Development of the Environmental Information System and Improving the Monitoring and Reporting System on the State of the Environment in the Republic of Croatia", Component 2: Improving the Monitoring and Reporting System on the State of the Environment Croatia; improving the system of data collection and exchange and developing methodologies for their processing in accordance with the guidelines of the UNFCCC and the Kyoto Protocol defined by the IPCC (Intergovernmental Panel on Climate Change).&nbsp;</p><p>The project holder is the Ministry of Environmental Protection and Energy, and the executors are the Croatian Geological Institute, the Croatian Forestry Institute and the Agricultural Land Agency.</p><p>In the period 2014-2017, field and laboratory research of soil conditions was conducted at 725 representative locations. General data on the location of sampling were collected, which contain administrative, locational, geographical and other data (relief, climatic and meteorological data, detailed data on land use and vegetation cover, description of surface soil properties).</p><p>Field soil sampling for each LULUCF land use category was performed according to a modified methodology described in the EU DG JRC (Joint Research Center) "Protocol for soil sampling to confirm changes in organic carbon stocks in the EU" by Stolbovoy et al. 2007 (Soil sampling protocol to certify the changes of organic carbon stock in mineral soil of the European Union - EU JRC). The protocol modifications aimed to ensure reporting under the UNFCCC and Kyoto protocols, i.e., to ensure compliance with the IPCC methodology. Soil sampling on forest land (FL) according to the JRC protocol is planned at two depths of 0-10 cm and 10 - 20 cm and an organic layer (list), but due to reporting requirements under the UNFCCC and Kyoto protocol, sampling was carried out at a depth of 20 - 30 cm. Land under crops (CL) was sampled at two depths (0-20 cm and 20-30 cm) and grasslands (GL), wetlands (WL), settlements (SL) and other land (OL) were sampled at three depths 0- 10, 10-20 and 20-30 cm. Geochemical analyzes were performed at depths of 0–10 and 20–30 cm for forest soils (FL) and for meadows and pastures (GL) while for soils under crops (CL) composite samples of 0–30 cm and 0–20 cm were analyzed.</p><h4>Network of piezometers</h4><p>To get a more accurate depth to bedrock parameter, positions of 812 piezometers are considered as they have at least 4 meters of depth to bedrock.</p><h3>Description of database</h3><p>Column names and descriptions:</p><p>Metadata columns:</p><p><strong>site_key </strong>- unique identifier that identifies sample in source database&nbsp;<br><strong>source_db</strong> - label of source database&nbsp;<br><strong>source_sampled</strong> - label of organization/team who sampled and analyzed data&nbsp;<br><strong>site_obsdate</strong> - year of taking sample&nbsp;<br><strong>longitude_decimal_degrees</strong> - longitude in degrees in WGS84 geographical projection&nbsp;<br><strong>latitude_decimal_degrees</strong> - latitude in degrees in WGS84 geographical projection&nbsp;<br><strong>pedon_completeness_index</strong> - quality factor (0-100)&nbsp;<br><strong>taxgrtgroup</strong> - classification of sample according to WBR 2014/2016 classification&nbsp;</p><p>Soil properties columns:</p><p>column name - property - measurement units - description<br><strong>oc</strong> - Carbon, Organic - % wt - CMS analyte. Organic carbon is a measure of all organic forms of carbon in the soil, including organic carbon within minerals.&nbsp;<br><strong>n_tot_ncs</strong> - Nitrogen, Total NCS - % wt - Total nitrogen is a measure of all organic and inorganic nitrogen, including that found in nitrogen minerals.<br><strong>ca_mehlich3</strong> - Calcium, Mehlich3 Extractable &nbsp;- mg/kg - The calcium extracted by the Mehlich III solution.&nbsp;<br><strong>k_mehlich3</strong> - Potassium, Mehlich3 Extractable - mg/kg - The potassium extracted by the Mehlich III solution.&nbsp;<br><strong>mg_mehlich3</strong> - Magnesium, Mehlich3 Extractable - mg/kg - The magnesium extracted by the Mehlich III solution.&nbsp;<br><strong>p_mehlich3</strong> - Phosphorus, Mehlich3 Extractable - mg/kg - The phosphorus extracted by the Mehlich III solution.&nbsp;<br><strong>cec_sum</strong> - Cation Exchange Capacity, Summary &nbsp; cmol(+)/kg - The effective cation exchange capacity is calculated by BASE_SUM+AL_KCL. It is not calculated if soluble salts are present. It is reported as meq per 100 grams on a &lt;2 mm base. CMS derived value default&nbsp;<br><strong>ec_satp</strong> - Electrical Conductivity , Saturation Extract - dS/m - The electrical conductivity of the saturation extract is used to estimate the concentration of salts in a sample, and provides inferences on cation concentration in solution and osmotic pressure. It is reported as mmhos per centimeter.&nbsp;<br><strong>caco3</strong> - Carbonates - % wt - Carbonate in the &lt; 2mm fraction is measured by CO2 evolution after acid treatment. It is reported as gravimetric percent CaCO3 on a &lt;2 mm base, even though carbonates of Mg, Na, K, and Fe may be present and react with the acid<br><strong>ph_h2o</strong> - pH, 1:1 Soil-Water Suspension - (NA) - The pH, 1:1 soil-water suspension is the pH of a sample measured in distilled water at a 1:1 soil:solution ratio. If wider ratios increase the pH, salts are indicated.&nbsp;<br><strong>ph_kcl</strong> - The pH, 1:1 soil-KCl suspension - (NA) - The pH, 1:1 soil-KCl suspension is the pH of a sample measured in 1.0N KCl at a 1:1 soil:solution ratio. If the pH in KCl &lt; pH in water, Al+++ is indicated.&nbsp;<br><strong>total_clay</strong> - Clay, Total - % wt - Total clay is the soil separate with &lt;0.002 mm particle diameter. Clay size carbonate is included. Total clay is reported as a weight percent of the &lt;2 mm fraction.&nbsp;<br><strong>total_silt</strong> - Silt, Total - % wt - Total silt is the soil separate with 0.002 to 0.05 mm particle size. It is reported as a gravimetric percent on a &lt;2 mm base.&nbsp;<br><strong>total_sand</strong> - Sand, Total - % wt - Total sand is the soil separate with 0.05 to 2.0 mm particle diameter. It is reported as a gravimetric percent on a &lt;2 mm base.&nbsp;<br><strong>wpg2</strong> - Coarse fragments - % wt - The weight fraction of particles with &gt;2 mm diameter is reported as a gravimetric percent on a whole soil base.&nbsp;<br><strong>db_od</strong> Bulk Density, &lt;2mm Fraction, Ovendry - g/cc - Bulk density, oven dry (105 C) is the weight per unit volume of the &lt;2 mm fraction, with volume measured on oven dry (105 C) natural fabric (clods). It is reported as grams per cubic centimeter on a &lt;2 mm base.&nbsp;<br><strong>dbr</strong> - Depth to bedrock - cm - Depth to the R horizon or similar</p>

opencc-by-4.0Nov 2023View details →
zenodo36/100

Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"

<p>This record contains neuroevolution potential (NEP) and tensor neuroevolution potential (TNEP) models (nep*.txt) for molecular water species, liquid water as well as barium zirconate, along with training data<i> (*</i>.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/).</p>

opencc-by-4.0Dec 2023View details →
dryad36/100

Frictional properties of feldspar-chlorite altered gouges and implications for fault reactivation in hydrothermal systems

<p>As particularly common minerals in granites, the presence of feldspar and altered feldspar-chlorite gouges at hydrothermal conditions have important implications in fault strength and reactivation. We present laboratory observations of frictional strength and stability of feldspar (K-feldspar and albite) and altered feldspar-chlorite gouges under conditions representative of deep geothermal reservoirs to evaluate the impact on fault stability. Velocity-stepping experiments are performed at a confining stress of 95 MPa, pore pressures of 35–90 MPa and temperatures of 120–400°C representative of in situ conditions for such reservoirs. Our experiment results show that the feldspar gouge is frictionally strong (<em>μ</em>~0.71) at all experimental temperatures (~120–400℃) but transitions from velocity-strengthening to velocity-weakening at <em>T</em>&gt;120°C. Increasing the pore pressure increases the friction coefficient (~0.70-0.87) and the gouge remains velocity weakening, but this weakening decreases as pore pressures increase. The presence of alteration-sourced chlorite leads to a transition from velocity weakening to velocity strengthening in the mixed gouge at experimental temperatures and pore pressures. As a ubiquitous mineral in reservoir rocks, feldspar is shown to potentially contribute to unstable sliding over ranges in temperature and pressure typical in deep hydrothermal reservoirs. These findings emphasize that feldspar minerals may increase the potential for injection-induced seismicity on pre-existing faults if devoid of chlorite alteration.</p>

opencc-zeroDec 2023View details →
zenodo36/100

Dataset for "Effect of benzothiadiazole-based π-spacers on fine-tuning of optoelectronic properties of oligothiophene-core donor materials for efficient organic solar cells: a DFT study"

<p># Data and code for "Effect of benzothiadiazole-based π-spacers on fine-tuning of optoelectronic properties of oligothiophene-core donor materials for efficient organic solar cells: a DFT study."</p><p>## Contents</p><p>* data-{type}/*: reproducible data</p><p>* job.job : example slurm script</p><p>&nbsp;</p><p>## Description of the data</p><p>The data are organized in subdirectories *data-{type}/{system}/* corresponding to the considered molecules and simulation type:</p><p>* data-gs: Ground state calculations</p><p>* data-td: TD-DFT calculations</p><p>The contents of each subdirectory are:</p><p>* data-gs/{system}/structure.xyz: physical atomic structure</p><p>* data-td/{system}/td-dft/td_uvvis.txt: photoabsorption spectrum</p><p>The spectrum plots in the article correspond to the first (x values) and second (y values) columns of the spectrum files.</p><p>&nbsp;</p><p>## Reproduction of the data</p><p>The data were produced using Gaussian version g16.A.01</p><p>The calculation of the data of a system consists of the following steps:</p><p>1. Ground-state (gs) calculation:</p><p>&nbsp; &nbsp;* Prepare the input file for the gs by adjusting the parameters of the ground state calculations:</p><p>&nbsp; &nbsp; &nbsp;* "# opt b3lyp/6-311+g(d,p) scrf=(smd,solvent=chloroform) geom=connectivity empiricaldispersion=gd3bj out=wfn"</p><p>&nbsp; &nbsp; &nbsp; * out = wfn keyword to create a wfn file of the ground state that will be used for EDD and RDG investigations</p><p>&nbsp; &nbsp;* Submit the job.job file for the gs calculation as appropriate for the particular input file of the system</p><p>&nbsp; &nbsp;* The optimized sturctures are visualised using GaussView</p><p>2. Time-propagation calculation:</p><p>&nbsp; &nbsp;* Requires finished ground-state calculation</p><p>&nbsp; &nbsp;* Set up the TD-DFT calculation parameters as necessary:</p><p>&nbsp; &nbsp; &nbsp;* "# td=(nstates=6) wb97xd/6-311+g(d,p) scrf=(smd,solvent=chloroform) guess=read density out=wfn"</p><p>&nbsp; &nbsp; &nbsp; * density out = wfn keywords to create a wfn file of the excited state that will be used for EDD investigation</p><p>&nbsp; &nbsp;* Submit the job.job file for TD-DFT calculation as appropriate for the particular system</p><p>&nbsp; &nbsp;* The photoabsoption specta are visualised using GaussView</p><p>3. RDG calculation:</p><p>&nbsp; * Put the .wfn file of the gs calculation in the command window of the open source Multiwfn software and follow the sturcture in Section 3.23.1 in the manual</p><p>4. DOS calculation:</p><p>&nbsp; * The dos curves are plotted starting from the .fchk of the ground state geometry, select the atoms index &nbsp;corresponding to the diffrents subpart of the studied molecules (donor, acceptor, pi-spacer)</p><p>&nbsp; * Put the .fchk file of the gs calculation in the command window of the open source Multiwfn software and follow the structure in Section 4.10.1 in the manual</p><p>&nbsp; &nbsp; * the output generates .chk file which is transformed to .fchk file : formchk .chk .fch</p><p>5. TDM calculations:</p><p>&nbsp; * Requires finished ground-state calculation</p><p>&nbsp; * Set up the TD-DFT calculaton parameters as necessary</p><p>&nbsp; &nbsp; * "# td=(nstates=6) wb97xd/6-311+g(d,p) scrf=(smd,solvent=chloroform) guess=read density transition=1 iop(6/8=3) out=wfn"</p><p>&nbsp; * Put the .fchk file of the gs calculation in the command window of the open source Multiwfn software and follow the sturcture in Section 4.18.8 in the manual</p><p>6. EDD calculation:</p><p>&nbsp; * Edd plots are plotted based on the es.wfn and gs.wfn following Section 4.18.1 in the manual</p><p>&nbsp;</p>

opencc-by-4.0Dec 2023View details →
dryad36/100

Biotic and abiotic properties of biocrus

<p>Eukaryotic algae, as the primary group of photosynthetic autotrophs, exert a significant influence on the development and functions of biological crusts in dryland ecosystems. Despite their importance, there are substantial knowledge gaps on the composition of eukaryotic algal communities and their effects on the distributions of bacteria and fungi in dryland soils.</p> <p>This study examined the eukaryotic algal community along a successional sequence of biocrusts in the Gurbantunggut desert, while also investigating their patterns of co-occurrence with bacteria and fungi through high-throughput sequencing and bioinformatic analyses.</p> <p>The results showed that nitrogen and phosphorus levels played a crucial role in the regulation of changes in the abundance and composition of the algal community. In particular, changes in the structure of the algal community arise primarily from fluctuations in the main species, rather than from loss and appearance of species during the biocrust succession. The accumulation of nitrogen and phosphorus in the biocrust led to increases in the relative abundance of algal species in the Chlorophyta. The results also indicated that eukaryotic algae played an important role in affecting bacterial and fungal communities and significantly improved the stability of the microbial community, reflected by the robustness of co-occurrence networks. The network analysis further indicated that eukaryotic algae affected the stability of microbial co-occurrence networks either by acting as keystone taxa or associating with the keystone bacterial and fungal taxa.</p> <p>These findings reveal a clear mechanism by which soil nitrogen and phosphorus levels affected the composition of eukaryotic algae communities and further regulated bacterial and fungal communities during biocrust development, providing valuable information on the development and functional execution of biocrusts in dryland ecosystems.</p>

opencc-zeroDec 2023View details →
zenodo36/100

Dataset: Neutron star properties with careful parameterization in the (axial)vector meson extended linear sigma model

<p>Codes and figures for the paper: Neutron star properties with careful parameterization in the (axial)vector meson extended linear sigma model</p>

opencc-by-4.0Dec 2023View details →
zenodo36/100

CoUDlabs_WP8_T812_IKT_001 Permeable pavement clogging assessment using sediments with different properties

<p>This dataset includes raw and processed data from a series of laboratory tests that were conducted to develop and assess new and existing methods for analysing pavement performance and to gain insights into how these systems operate during their lifetime. The test method and specification used are based on the standards set by the Deutsches Institut für Bautechnik (DIBt), the German Institute for Construction Engineering. The tests are focused on determining hydraulic permeability and material retention of a cobblestone pavement with permeable joints under different sources of contamination, such as plastic dust and particulate sediments with different granulometries. The work is part of a joint research line between IKT and UDC towards the development of standardised methods to assess the long-term behaviour of different permeable pavement types during their lifetime. Data may be used to increase knowledge on permeable pavement clogging, allowing for developing improved design and maintenance strategies to optimise the long-term performance of permeable pavements.</p><p>This&nbsp;dataset is a result from the Joint Research Activity 3 (WP8, Improving Resilience and Sustainability in Urban Drainage solutions), Task 8.1.2. (Development of Scalable Measurement Protocols to Assess the Pollutant Retention and Release potentials of Urban Drainage Structures) within Co-UDlabs project, funded under the European Union's Horizon 2020 research and innovation program under grant agreement No 101008626.&nbsp;</p>

opencc-by-4.0Dec 2023View details →
zenodo36/100

Room temperature and elevated temperature tensile test and elastic properties data of Al-alloy EN AW-2618A after different aging times and temperatures

<p><span>The dataset contains two types of data: elastic properties (Young's and shear modulus, Poisson's ratio) between room temperature and 250 &deg;C and a set of tensile tests at different aging times, aging temperatures, and test temperatures.&nbsp;</span></p>

opencc-by-4.0Dec 2023View details →
zenodo36/100

Data for section 3.2 of Stellar Population Properties in the Stellar Streams Around SPRC047

<p>Supplementary (input and output) data for Section 3.2 ("<em>Measurement Uncertainties in the Deconvolved Image</em>") of the paper "<em>Stellar Population Properties in the Stellar Streams Around SPRC047</em>", accepted for publication in ApJ and available in <a href="https://arxiv.org/abs/2312.05358" target="_blank" rel="noopener">arXiv:2312.05358.</a>&nbsp;The source code for this project is publicly available <a href="https://gitlab.com/makhlaghi/sprc047-stream-clumps-photometry" target="_blank" rel="noopener">on Gitlab</a> and is archived on<a href="https://archive.softwareheritage.org/swh:1:dir:882514891cdcfc08261409352437bc6b8a836b8b;origin=https://gitlab.com/makhlaghi/sprc047-stream-clumps-photometry;visit=swh:1:snp:11cb02c374d7856028c57fb7312b60531f1be2e6;anchor=swh:1:rev:5d81b833931e58732627c06998c2488e6d2a8fb7" target="_blank" rel="noopener"> SoftwareHeritage</a> for longevity.</p> <p>A brief description of the contents in this repository are given below. Note that because the AWMLE deconvolution code is not yet publicly released, the second two files below are necessary (they are used by the reproducible Makefile of this section <a href="https://gitlab.com/makhlaghi/sprc047-stream-clumps-photometry" target="_blank" rel="noopener">on Gitlab</a>).</p> <ul> <li><a href="../records/10397812/files/sprc047_3.6um-bck.fits?download=1">sprc047_3.6um-bck.fits</a>: Spitzer image of SPRC047.</li> <li><a href="../records/10397812/files/deconvolved-it75.fits?download=1">deconvolved-it75.fits</a>: The deconvolved Spitzer image.</li> <li><a href="../records/10397812/files/deconvolved-simulated.tar.gz?download=1">deconvolved-simulated.tar.gz</a>: 100 realizations of random noise over a point-like source used to estimate the error of the deconvolved measurements.</li> </ul>

opencc-by-4.0Dec 2023View details →
zenodo36/100

Data for "Ultimate molecular mechanical properties of polyolefin chains"

<p>LAMMPS input and data files, force field files, sample simulation outputs, and Jupyter notebooks used for the data analysis.</p>

opencc-by-4.0Dec 2023View details →
dryad36/100

Physical and biogeochemical properties of California Current upwelled source waters

<p>Coastal upwelling variability in the California Current region, one of the four main eastern boundary current upwelling systems, is controlled by processes acting over a wide range of spatial and temporal scales. While the ensuing ecosystem response depends strongly on upwelled water properties, determining their exact physical and biogeochemical characteristics is notoriously difficult as it requires tracking water masses backward in space and time from the moment they upwell near the coast to their subsurface origin. Adjoint model simulations have been used successfully to track water masses in coastal upwelling systems and the work presented here extends these applications to determining the co-variability of physical and biogeochemical properties of source waters at spatial scales that resolve the known alongshore variability of coastal upwelling dynamics in the region. Notably, the results identify that the modulation of coastal upwelling efficiency by onshore/offshore geostrophic meanders is the dominant mechanism explaining alongshore variability in source depth and properties of upwelled waters. The simulations also reveal that source water properties vary seasonally in response to different balances between coastal upwelling intensity and biogeochemical processes. During spring, interannual variability of physical and biogeochemical properties is directly tied to the intensity of upwelling-favorable alongshore winds, whereas, during summer, biogeochemical properties respond more strongly to biological activity and subsequent organic matter remineralization at depth. Overall, the present work provides important insight into the mechanisms responsible for the alongshore mosaic and seasonal variation upwelled source water properties in the central California Current region.</p>

opencc-zeroDec 2023View details →

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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.

allen-brain-atlas
neuroscienceopenDocumentation, web resources, and API references are available online.
Last verified 2026-04-30Open record

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.

abode-home-cage
behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.
Last verified 2026-04-30Open record

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.

dandi-nwb
electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.
Last verified 2026-04-30Open record

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.

ibl
behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.
Last verified 2026-04-29Open record

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.

openneuro
neuroscienceopenPublished datasets are available on demand over the internet.
Last verified 2026-04-29Open record