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Dataset results
37 results for “Excited States”
Source Data for the publication: "How Orange Carotenoid Protein controls the excited state dynamics of Canthaxanthin"
<p>This dataset contains the raw data for the results shown in the paper, in plain text format. The first line of each file describes the content of the columns.</p> <p>Contents:</p> <ul> <li>ocp_adiabatic_energies.txt - Energies of the adiabatic states (A.U.) for all SH trajectories of CAN in OCP</li> <li>ocp_bla.txt - Values of the BLA coordinate (Angstrom) for all SH trajectories of CAN in OCP</li> <li>ocp_dihedrals.txt - Values of the CAN dihedrals ) degrees for all SH trajectories of CAN in OCP</li> <li>ocp_populations.txt - Calculated adiabatic populations of CAN in OCP</li> <li>vac_adiabatic_energies.txt - Energies of the adiabatic states (A.U.) for all SH trajectories of CAN in gas phase</li> <li>vac_bla.txt - Values of the BLA coordinate (Angstrom) for all SH trajectories of CAN in gas phase</li> <li>vac_dihedrals.txt - Values of the CAN dihedrals ) degrees for all SH trajectories of CAN in gas phase</li> <li>vac_populations.txt - Calculated adiabatic populations of CAN in gas phase</li> </ul> <p><br> </p> <p> </p> <p> </p>
Isoacridone dyes with parallel reactivity from both singlet and triplet excited states for biphotonic catalysis and upconversion
<p>Raw data of the publication in Chem. Sci. titled "Isoacridone dyes with parallel reactivity from both singlet and triplet excited states for biphotonic catalysis and upconversion"</p>
Excited state observation of active K-Ras reveals differential structural dynamics of wild-type versus oncogenic G12D and G12C mutants
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Data for "State-to-state scattering of highly vibrationally excited NO at broadly tunable energies"
<p>Data files for NCHEM-19112456, "<strong>State-to-state scattering of highly vibrationally excited NO at broadly tunable energies" including theoretical and experimental differential cross sections and raw experimental data images.</strong></p>
Dataset for the manuscript 'Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction'
<p>Dataset for the manuscript 'Orbital-optimized Density Functional Calculations of Molecular Rydberg Excited States with Real Space Grid Representation and Self-Interaction Correction'</p>
Steady states of Λ-type three-level systems excited by quantum light with various photon statistics in lossy cavities
<p>Dataset of the publication "Steady states of Λ-type three-level systems excited by quantum light with various photon statistics in lossy cavities" H. Rose, O. V. Tikhonova, T. Meier, and P. R. Sharapova, New J. Phys.<strong> 24</strong>, 063020 (2022). ( https://doi.org/10.1088/1367-2630/ac74d8 ). The zip file includes the data on which the plots shown in figures 2,4,5,6,7, B1, and B2 are based.</p>
Data underlying: Precision Measurement of the Excited State Lande g-factor and Diamagnetic Shift of the Cesium D2 Line
<p>This is the spectroscopic data used in the work "Precision Measurement of the Excited State Lande g-factor and Diamagnetic Shift of the Cesium D2 Line" by Hans Stærkind, Kasper Jensen, Vincent O. Boer, Esben Thade Petersen and Eugene S. Polzik.</p> <p>Scripts for calculations done in the article are also included.</p>
Data: Collective excitations of a Bose-Einstein condensate of hard-core bosons and their mediated interactions: from two-body bound states to mediated superfluidity
<p>Data set for the manuscript: Collective excitations of a Bose-Einstein condensate of hard-core bosons and their mediated interactions: from two-body bound states to mediated superfluidity </p>
Quantitative prediction of excited-state decay rates for radical anion photocatalysts
<p>The input and output files related to the DFT calculations carried out for the work entitled "Quantitative prediction of excited-state decay rates for radical anion photocatalysts" are loaded in this repository.</p> <p>The zip file contains the optimized geometries of the compounds involved in the job.</p> <pre> </pre>
Supplementary Information: On the Role of Dielectric Screening in Calculating Excited States of Solvated Azobenzene: A Benchmark Study Comparing Quantum Embedding and Polarizable Continuum Model for Representing the Solvent
<p>Link to Gitlab repo: https://gitlab.com/jezsmartinez/azobencene_ep/-/tree/main</p>
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
<p>Inter-molecular charge-transfer (ICT) excitation energies and density-based descriptors (DCT) computed over a variety of small molecular dimer complexes, computed with DFT-based excited-state electronic structure methods (TD-DFT and OO-DFT with multiple exchange-correlation functionals and basis sets), as well as original reference data computed with equation-of-motion Coupled-Clouster theory (RDA dataset) and from other publications (large dataset).</p> <p>The data used to produce Figures 3, 4, and 5, as well as Tables 1, 2, and 3 in our publication available at</p> <p>https://arxiv.org/abs/2405.01382</p>
Dataset: Excited states engineering enables efficient near-infrared lasing in nanographenes
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Data for the manuscript "Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following"
<p>Data of all energy curves presented.</p>
Differences in the free energies between the excited states of Abeta40 and Abeta42 monomers encode their aggregation propensities.
<p>The trajectory files (in dcd format) generated for the Abeta40 and Abeta42 monomer sequences using the SOP-IDP model. The data accompanies the publication "Differences in the free energies between the excited states of Abeta40 and Abeta42 monomers encode their aggregation propensities" (doi: https://doi.org/10.1101/2020.02.09.940676) by Debayan Chakraborty, John E. Straub and D. Thirumalai. The scripts for hierarchical clustering, and analysis of ensemble-averaged properties, described in the manuscript are also available. </p>
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification: Active Space Orbitals
<p>The orbitals (in Molden format) used to perform FCI-FRI calculations on the oxo-Mn(salen) complex described in our manuscript, Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification, available on <a href="https://arxiv.org/abs/2201.12164">arxiv</a>.</p>
Data for: "Determining minimum energy conical intersections by enveloping the seam: exploring ground and excited state intersections in coupled cluster theory"
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Dataset for BSBCz excited state analysis
<p>The DFT data is used to analyse the excited state of the BSBCz system. </p>
ScienceDex guides
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
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DANDI Archive for NWB datasets
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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.