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1,294 results for “reactions”
Research Data for "Molecular Dynamics Study of Structure and Reactions at the Hydroxylated Mg(0001)/Bulk Water Interface"
<p>This folder contains data used in the paper "Molecular Dynamics Study of Structure and Reactions at the Hydroxylated Mg(0001)/Bulk Water Interface" (Title subject to change). Some details on the structure are as follows:</p> <p>The folder "figures" contains data to create various figures in the main paper. Each file contains a json object, where keys "0", "1", etc. refer to the 1st/2nd subplot for a figure. The values are then another json object with the data used to create the relevant plot; the most useful of which is the "data" key which contains the plot data.</p> <p>The folder "md_traj" contains the molecular dynamics trajectory. The file "traj.exyz" is a standard format which can be opened with various software. "traj.json" contains the same information in an in-house format used by the author. The "thermo_data.json" contains various thermodynamics properties over the simulation, such as temperatures and kinetic energies. Units are femtoseconds, Angstrom, electron-volts and Kelvin.</p> <p>The folder "react_traj" contains trajectories in the same formats as "md_traj", but each are limited to time-windows where reactions occurred (so each trajectory will only be hundreds of femtoseconds long at most). The subfolder "full_traj" contains the trajectories with all atoms present, whilst "trimmed_traj" contains trajectories with most atoms removed (the atoms included are those nearest the reaction).We include these "trimmed_traj" files as it is difficult to find the reacting molecules when visualising all atoms in the simulation.</p> <p>The folder "opt_geoms" contains geometries for various structures used in the paper (in *.exyz format). These also contain *.json files; these contain information on how the calculations were carried out in a format used by the author (they are small files primarily included for the benefit of the author).</p> <p> </p> <p> </p>
Cartesian coordinates and rate constants obtained in "Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium"
<p>Set of cartesian coordinates for reactants, pre-reactant complexes, transition states and products for the reactions presented in the manuscript "Radical Addition and H Abstraction Reactions in Ethane, Ethylene and Acetylene: A Gateway for Ethyl and Vinyl Bearing Molecules in the Interstellar Medium". </p> <p>The energy level employed in the optimisation was UMN15-D3BJ/def2-TZVP using a grid=ultrafine and the dispersion correction parameters recommended in Goerigk et al 2017 (https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp04913g), all geometries and energies were obtained using Gaussian16 interfaced to ChemShell. </p> <p>Edit: The comment line of every structure includes its electronic energy (in Eh) and the Zero Point Vibrational Energy (in Eh).</p> <p>Edit: Additionally we included the reaction rate constants obtained with the instanton method at the level of theory mentioned above. These values serve as data behind the figure for the article. The first column of the rate constant file correspond to 1000/T in 1/K whereas the second column present the rate constant in s<sup>-1</sup></p> <p> </p>
Emoji Reaction Original Datasets
<p>The original datasets of Emoji Reaction study, including 1,850 repositories across seven popular languages .</p>
Como os mantenedores usam GitHub Reactions? Um estudo exploratório
<p>Dataset contendo respostas obtidas no estudo "Como os mantenedores usam GitHub Reactions? Um estudo exploratório" aceito para publicação no VEM 2022 (10th Workshop on Software Visualization, Evolution and Maintenance / CBSoft).</p> <p>Resumo: Plataformas de codificação social modernas têm fomentado a comunicação e colaboração no desenvolvimento de software por meio de funcionalidades inspiradas de redes sociais tradicionais. Estudos anteriores mostraram que reactions é uma funcionalidade cada vez mais utilizada, contudo pouco se sabe sobre seu impacto no desenvolvimento de software da perspectiva dos desenvolvedores. Neste trabalho, é apresentado um estudo com 17 mantenedores de pro- jetos populares na plataforma GitHub com intuito de coletar suas percepções sobre tal funcionalidade. Os resultados mostram que a absoluta maioria dos participantes vêem benefícios nas reações (e.g., praticidade de feedaback e métrica de aceitação) e três em cada quatro consideraram as reações ao tomarem decisões de projeto.</p>
Dataset from Nature Catalysis paper: Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction
<p>Dataset of the article "Unriddling the role of alkali metal cations and Pt-surface hydroxide in alkaline hydrogen evolution reaction" accepted in Nature Catalysis.</p> <p>The optimized geometries (in VASP format) and full 100-ps AIMD trajectories (in xyz format) of Pt(111)/water interface with alkali metal cations (Li+, Na+, K+) and with or without surface *OH.</p>
1H, 11B and 1H-11B HSQC spectra for the paper "The assignment of 11B and 1H resonances in the post-reaction mixture from the dry synthesis of Li(BH3NH2BH2NH2BH3)"
<p>Complete NMR datasets (Varian format) for the paper Nawrocka et al. "The assignment of 11B and 1H resonances in the post-reaction mixture from the dry synthesis of Li(BH3NH2BH2NH2BH3)" (DOI: 10.1002/mrc.5309)</p>
Inference and Test Generation Using Program Invariants in Chemical Reaction Networks Artifacts
<p>The artifacts for Inference and Test Generation Using Program Invariants in Chemical Reaction Networks, published at ICSE 2022.</p> <p>The pdf of the paper can be accessed at <a href="https://ieeexplore.ieee.org/document/9794130">IEEEXplore</a>.</p> <p><strong>To cite this work, please use the citation below:</strong></p> <pre>@INPROCEEDINGS{GertenICSE22, author={Gerten, Michael C. and Marsh, Alexis L. and Lathrop, James I. and Cohen, Myra B. and Miner, Andrew S. and Klinge, Titus H.}, booktitle={2022 IEEE/ACM 44th International Conference on Software Engineering (ICSE)}, title={Inference and Test Generation Using Program Invariants in Chemical Reaction Networks}, month={May}, year={2022}, pages={1193-1205}, doi={10.1145/3510003.3510176}}</pre> <p>The artifacts are also available on <a href="https://github.com/LavaOps/ICSE-2022-Artifacts">GitHub</a>.</p> <p><strong>This is an updated version of the ChemFlow tool. The update addressed an overflow error when computing gaussian elimination that could result in incorrect invariants with certain model inputs. After verification, all models in this work were not affected by this bug and have the same set of invariants generated by both versions. We have updated the docker file to use the new code as well.</strong></p>
Disconnection Labelled Reaction Data
<p>Dataset containing reaction centers used to train the disconnection aware model</p>
Wide-field optical imaging of electrical charge and chemical reactions at the solid-liquid interface
<p>Data availability for silica measurements</p>
Data Supporting "Effects of Microhydration on the Mechanisms of Hydrolysis and Cl- Substitution in Reactions of N2O5 and Seawater"
<p>All structures used in paper "Effects of Microhydration on the Mechanisms of Hydrolysis and Cl- Substitution in Reactions of N2O5 and Seawater". See README for more information.</p>
Data from the paper: D. Malko and A. Kucernak, "Kinetic isotope effect in the oxygen reduction reaction (ORR) over Fe-N/C catalysts under acidic and alkaline conditions", Electrochemistry Communications,2017, https://doi.org/10.1016/j.elecom.2017.09.004
<p>Data used to generate the figures in the paper: D. Malko and A. Kucernak, "Kinetic isotope effect in the oxygen reduction reaction (ORR) over Fe-N/C catalysts under acidic and alkaline conditions", Electrochemistry Communications,2017, https://doi.org/10.1016/j.elecom.2017.09.004</p> <p> </p>
Data from paper: "Design principles for platinum nanoparticles catalysing the electrochemical hydrogen evolution and oxidation reactions: edges are much more active than facets"
<p>The data in this spreadsheet was used to produce the figures in the paper</p> <p>C M Zalitis, A. R. Kucernak, J. Sharman, and E. Wright, "Design principles for platinum nanoparticles catalysing the electrochemical hydrogen evolution and oxidation reactions: edges are much more active than facets"Journal of Materials Chemistry A, 2017, DOI:10.1039/c7ta05543a.</p> <p>Please cite the above reference if you wish to use this data</p>
Raw data: The Chemical and Electronic Properties of Stability-Enhanced, Mixed Ir-TiOx Oxygen Evolution Reaction Catalysts
<p>Raw data for the publication:</p> <h4><em>The Chemical and Electronic Properties of Stability-Enhanced, Mixed Ir-TiO<sub>x</sub> Oxygen Evolution Reaction Catalysts</em></h4> <div>Marianne van der Merwe, Raul Garcia-Diez, Leopold Lahn, R. Enggar Wibowo, Johannes Frisch, Mihaela Gorgoi, Wanli Yang, Shigenori Ueda, Regan G. Wilks, Olga Kasian, and Marcus Bär</div> <div>ACS Catalysis <strong>2023</strong> <em>13</em> (23), 15427-15438</div> <p>DOI: 10.1021/acscatal.3c02948</p> <p><strong>Copyright © 2023 The Authors. Published by American Chemical Society</strong>. This publication is licensed under <a href="https://creativecommons.org/licenses/by/4.0/">CC-BY 4.0</a>.</p>
Advancing Recyclable Thermosets through Dynamic Covalent Metathesis based on C=C/C=N Exchange Reactions
<p>DFT optimized structures accompanying the paper "Advancing Recyclable Thermosets through Dynamic Covalent Metathesis based on C=C/C=N Exchange Reactions".</p>
MESA files for: "Progenitor stars calculated with small reaction networks should not be used as initial conditions for core collapse"
<p>Reproduction package for RNAAS [TBD].<br><br>Use MESA r24.03.1 and the provided template folder in `MESA_template.tar.xz` to reproduce the MESA models. Resolution tests can be done changing in `inlist1` the parameters `mesh_delta_coeff`, `mesh_time_coeff`, and `mesh_delta_coeff_for_highT` (see commented option).<br>Use the provided `environment.yml` and the script `compare_two_models.py` provided in `scripts.tar.xz` with a few dependencies to reproduce the figure in the research note.</p>
raw data for the article "Ficini Reaction with Acrylates for the Stereoselective Synthesis of Aminocyclobutanes"
<p>Raw NMR, IR and MS data for the article "Ficini Reaction with Acrylates for the Stereoselective Synthesis of Aminocyclobutanes" published in Chemistry a European Journal, DOI: </p> <div><a href="https://doi.org/10.1002/chem.202401810">https://doi.org/10.1002/chem.202401810</a></div> <p>The number of the folders either correspond to compounds numbers in the article or the name of the folder is self-describing. All details concerning conditions and equipment for measurements can be found in the supporting information of the article. For convenience, the word file version of the supporting information can be found on the top of the raw data folder.</p>
Raw Data of Polymerase Chain Reaction (qPCR) results of SCUBE3 and TGF-B expression
<p>This raw data presents the qPCR results of SCUBE3 and TGF-B expression from each sample taken from the patient's pleural tissue. Each sample was divided into 14 groups consisting of two main control groups (control group with 1x1 cm preparation and 2x2 cm preparation) and 12 groups divided based on the length of incubation time (group incubated for 24 hours and group incubated for 72 hours). Each of these groups consisted of two groups divided by preparation size, namely the group with 1x1 cm preparation and 2x2 preparation. Each preparation group was further divided into three small groups based on treatment, namely the control group, the group with 50 µg EGCG administration, and 100 µg EGCG administration. </p>
Raw data: Unravelling the mechanistic complexity of oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides
<p>Raw data for the manuscript titled:</p> <p><strong>Unravelling the mechanistic complexity of oxygen evolution reaction and Ir dissolution in highly dimensional amorphous hydrous iridium oxides</strong></p> <p> </p>
Exercise Addiction: The Dark Side of Automatic Reactions Toward Exercise?
<p>Dataset related to the project Exercise addiction and automatic reactions toward exercise</p> <p>This dataset includes:</p> <p>- the behavioral data for the study 1 "dpt_behavioral_both_sample.RData"</p> <p>- the exe-tracker data for the study 1 "dpt_both_sample_EyeTrack"</p> <p>- the R script for the analyses of the study 1</p> <p>- the approach-avoidance data for study 2 "Addict_all_MT_long.RData"</p> <p>- the R script for the analyses of the approach-avoidance data for study 2 "Script_analyses_MT_zenodo.R"</p> <p>- the implicit attitudes data for study 2 "Addict_all_IAT_long.RData"</p> <p>- the R script for the analyses of the implicit attitudes data for study 2 "Script_analyses_IAT_zenodo.R"</p>
Investigating solute transport and reaction using a mechanistically coupled geochemical and geophysical modeling approach
<p>This repository encompasses the acquired data for the five experiments of reactive percolation in a column with geoelectrical monitoring. The input and output files of the reactive transport simulations are also given. In addition, five movies of the reaction rate evolving with time are also part of this dataset. The files are:</p> <ul> <li><strong>physicochemical_data.xlsx</strong>: the ionic concentrations, alkalinity, pH, and electrical conductivity from the collected water samples, the pH monitored at two locations in the column, and the inlet and outlet water conductivity and temperature. Porosity and formation factor calculated from the measured calcium concentration are also given.</li> <li><strong>sp-data-exp1-exp2-exp3.xlsx</strong>: the self-potential (SP) method has been used to monitor the reactive percolation for experiments 1, 2, and 3.</li> <li><strong>sip-data-exp4.xlsx </strong>and <strong>sip-data-exp5.xlsx</strong>: the spectral induced polarization (SIP) method has been used to monitor the reactive percolation for experiments 4 and 5.</li> <li><strong>output_exp</strong><em><strong>X</strong></em><strong>.zip</strong>: compressed folders of all output files for the reactive transport simulations using Crunchflow software.</li> <li><strong>1DcalciteFT_ex<em>X</em>.in</strong>: input files for the reactive transport simulation using CrnchFlow software.</li> <li><strong>OldRifleDatabaseLiLi_nicole.dbs</strong>: database for the reactive transport simulation using CrnchFlow software.</li> <li><strong>video-rate-exp</strong><em><strong>X</strong></em><strong>.avi</strong>: movies of the reaction rate along the column and evolving with time for the complete duration of each experiment.</li> </ul>
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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.