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29 results for “isomers”
ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.
<p>ascii xyz files for all pure fullerene isomers from C20 to C80, and stable structures for C28Hn and C40Hn, n=1..5, geometrically optimised with xTB.</p> <p>Data refers to structures generated with the paper published in MDPI Crystals 2021 article "Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes". Please cite this article if you use this data, many thanks. The article pre-print can be found here: https://www.preprints.org/manuscript/202109.0361/v1 but please cite the final published article.</p>
Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs
<p>Dataset for article "Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs". DOI: 10.1016/j.jms.2022.111620</p> <p> - folder Experimental contains<br> - folder Fig2_IRPDspectra containing<br> - with IRPD spectra data of all three species (Fig. 2)<br> - folder Fig3_Depletion containing<br> - the saturation depletion measurements on six bands (Fig. 3)<br> - folder FigS1_MassSpectra containing<br> - the mass spectra of all three species in Trap ON/OFF modes (Fig. S1)</p> <p> - folder Theoretical contains<br> - .log files for each considered species<br> - e.g.: folder C11H9+ contains folders for the<br> - NapC7+<br> - NapC7+Ne<br> - NapCH2+<br> - NapCH2+Ne<br> These contain all .log files needed to reproduce Figs. 4, 5, 6 of the main<br> mansucript and Figs. S3, S4, S5, S6, S7, S8, S9 of the supplementary material<br> - folder Fig7_EnergyProfile containing<br> - all minima and transition states for the computed energy profile (doublet<br> spin state surface) for the H loss from NapCH3+ leading to NapCH2+ and NapC7+<br> (Fig. 7)</p> <p> </p>
Molecular dynamics trajectories of C3 H8 O molecule and its structural isomers
<p>Forces and Energies for 200 ps MD trajectory of OCH2C2H6 molecule by xTB/GFN-2, NVE ensemble</p> <p>--------------------------------------------------</p> <p>MD params:</p> <p>temp = 300.0 K / 500.0 K<br> time = 200.0 ps<br> dump time = 10.0 fs<br> step = 0.4 fs</p> <p>------------------------------------------------</p> <p>Energies and forces are in eV and eV/Angstrom</p> <p>Filenames are intended to be self-explanatory</p> <p>Dataset is intended to be used for machine learning algorithms tests.</p>
Dataset for article Direct Evidence of the Benzylium and Tropylium Cations as the Two Long-Lived Isomers of C7H7+
<p>Dataset for article Direct Evidence of the Benzylium and Tropylium Cations as the Two Long-Lived Isomers of C7H7+ (DOI: 10.1002/cphc.201800744)</p> <p>-1- Experimental data: raw data and python script to build the final data for Figs 1 and 2 of the main manuscript and Figs S1 and S2 of supporting information.</p> <p>-2- Computational results: Gaussian files for all the calculated species.</p>
Absolute reactive cross sections for the reactions of methanimine radical cation (H2CNH+) and its isomer aminomethylene (HCNH2+) with C2H2
<p>This dataset contains the data in text format (.txt files) of the experimental absolute cross sections (with error) for the various products of the reactions of H<sub>2</sub>CNH<sup>+</sup> and HCNH<sub>2</sub><sup>+</sup> with C<sub>2</sub>H<sub>2</sub>. Absolute cross sections are reported as a function of the collision (<em>E<sub>CM</sub></em>) at fixed photon energies (<em>E<sub>phot</sub></em>) and as a function of the photon energy at fixed collision energies. </p> <p>The data are published (as Fig. 2-5) in the following original research paper:</p> <p>Title: <em>Experimental and computational studies on the reactivity of methanimine radical cation (H<sub>2</sub>CNH<sup>+.</sup>) and its isomer aminomethylene (HCNH2<sup>+.</sup>) with C<sub>2</sub>H<sub>2</sub></em></p> <p>Journal: <strong>Frontiers in Astronomy and Space Science - Astrochemistry</strong></p> <p>Research Topic: <a href="http://www.frontiersin.org/Journal/SpecialTopicDetail.aspx?s=79&name=Astrochemistry&st=14997&sname=Exploring_the_Chemical_Universe">Exploring the Chemical Universe</a></p> <p>Editors: Piero Ugliengo, Luca Bizzocchi, Ankan Das</p>
Coordinates of the low-lying energy Agn isomers and the Agn-Tyr complexes
<p>Noble metal clusters with a size around the Fermi wavelength of electrons display quantum confinement effects and properties such as photoluminescence, two-photon absorption, and second and third-harmonic generation. As a result of these unique features, noble metal clusters are increasingly gaining popularity in optics and catalysis. Being highly reactive, it is standard practice to use capping agents to stabilize them.</p> <p>This dataset contains the structural parameters for the low-lying energy Ag<sub>n</sub> isomers and the Ag<sub>n</sub>-Tyr complexes from n = 3–12, all fully optimized at the B3PW91 functional combined with the def2-TZVP basis set. The structural parameters were obtained using a global search strategy combined with DFT calculations to explore the potential energy surface of clusters of atoms and molecules.</p>
Supporting information for "Kinetics of CN(v=1) reactions with butadiene isomers at low temperature by cw-Cavity Ringdown in a pulsed Laval flow with theoretical modelling of rates and entrance channel branching
<p>This file contains the master equation inputs for all the reactions studied, as well as all the details on stationary points and VRC-TST fluxes necessary to reproduce the simulations. </p>
Coordinates of the low-lying energy Agn isomers and the Agn-Tyr complexes
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Divalent cations bind to phosphoinositides to induce ion and isomer specific propensities for nano-cluster initiation in bilayer membranes
<p>We report all-atom molecular dynamics simulations of physiologically composed asymmetric bilayers containing phosphoinositides in the presence of monovalent and divalent cations. We have characterized the molecular mechanism by which these divalent cations interact with phosphoinositides. Calcium desolvates more readily, consistent with single-molecule calculations, and forms a network of ionic-like bonds that serve as a "molecular glue'' that allows a single ion to coordinate with up to three phosphatidylinositol-(4,5)-bisphosphate lipids. The phosphatidylinositol-(3,5)-bisphosphate isomer shows no such effect and neither does PI(4,5)P2 in the presence of Mg. The resulting network of Ca-mediated lipid-lipid bonds grows to span the entire simulation space and therefore has implications for the lateral distribution of phosophoinositides in the bilayer. We observe context-specific differences in lipid diffusion rates, lipid surface densities, and bilayer structure. The molecular-scale delineation of ion-lipid arrangements reported here provides insight into similar nanocluster formation induced by peripheral proteins to regulate the formation of functional signaling complexes on the membrane.</p>
The isomer distribution of C6H6 products from the propargyl gas-phase recombination investigated by threshold-photoelectron spectroscopy - Datasets
<p>This dataset is a collection of the threshold photoelectron spectra (TPES) published in the article entitled: "The isomer distribution of C6H6 products from the propargyl gas-phase recombination investigated by threshold-photoelectron spectroscopy" published in Comm. Chem. 2024. </p>
Data Repository for Combined Experimental and Computational Study of the Reactivity of the Methanimine Radical Cation (H2CNH·+) and Its Isomer Aminomethylene (HCNH2·+) with Propene (CH3CHCH2)
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Isomers of perhydro-benzytoluene
<p>NMR spectra of the ortho-, meta- and para isomers of perhydro-benzytoluene, each as cis- and trans-mixture By using a quantitative reverse gated <sup>13</sup>C-NMR pulse seqeunce, the fractions of cis and trans isomers can be determined from the integrals of the methyl peaks.</p> <p> </p>
Coproporphyrine Isomers and Methotrexate Elimination
ClinicalTrials.gov study NCT00822432. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Palmitoleic Isomer Study
ClinicalTrials.gov study NCT02311790. IPD Sharing: NO. Countries: 1. Publications: 1.
Conjugated Linoleic Acid (1:1 Isomer Mixture) Intake in Overweight People
ClinicalTrials.gov study NCT01503047. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Divalent cations bind to phosphoinositides to induce ion and isomer specific propensities for nano-cluster initiation in bilayer membranes
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Data from: Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches
A thorough analysis of the photophysical properties involved in electronic transitions in excitation–emission spectra of xylene isomers has been carried out using the time-dependent density functional theory (PBEPBE/6-31 + G(d,p)) method. For the first time a structural and spectroscopic investigation to distinguish isomers of xylene, a widespread priority pollutant, was conducted experimentally and theoretically. The fluorescence properties of xylene isomers (sole and mixture (binary and ternary)) in water were studied. The fluorescence peak intensities of xylenes were linearly correlated to concentration, in the order of p-xylene > o-xylene > m-xylene at an excitation/emission wavelength (ex/em) of 260 nm/285 nm for o-, m-xylene and ex/em 265 nm/290 nm for p-xylene at the same concentration. The theoretical excitation/emission wavelengths were at ex/em 247 nm/267 nm, 248 nm/269 nm and 251 nm/307 nm for o-, m- and p-xylene, respectively. The vertical excitation and emission state energies of p-xylene (ex/em 4.94 eV/4.03 eV) were lower and the internal conversion energy difference (0.90 eV) was higher than those of m-xylene (ex/em 5.00 eV/4.60 eV) (0.4 eV) and o-xylene (ex/em 5.02 eV/4.64 eV) (0.377 eV). The order of theoretical emission and oscillator strength (0.0187 > 0.0175 > 0.0339) for p-xylene > o-xylene > m-xylene was observed to be in agreement with the experimental fluorescence intensities. These findings provide a novel fast method to distinguish isomers based on their photophysical properties.
Datasets of the article "QM calculations predict the energetics and infrared spectra of transient glutamine isomers in LOV photoreceptors"
<p>Experimental time-resolved infrared spectra (light-minus-dark absorption difference) of EL222-WT in deuterated buffer (DATA), and evolution-associated difference spectra (EADS) arising from global kinetic analysis using a 3-components sequential model: singlet (1FMN*), triplet (3FMN*) and adduct (A390). These are the data used to prepare panels a) and c) of Figure 4 from the paper:</p> <p>Andrikopoulos, P. C.; Chaudhari, A.S.; Liu, Y.; Konold, P.E.; Kennis, J.T.M.; Schneider, B.; Fuertes, G. QM Calculations Predict the Energetics and Infrared Spectra of Transient Glutamine Isomers in LOV Photoreceptors. <em><strong>Phys. Chem. Chem. Phys.</strong></em>, 2021, <strong>23</strong>, 13934-13950. <a href="https://doi.org/10.1039/d1cp00447f">https://doi.org/10.1039/d1cp00447f</a>.</p>
Data from: Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches
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Subtype-selective agonists of COI1-JAZ co-receptors screened from the stereochemical-isomers of jasmonate mimic
GEO Series GSE184730. Arabidopsis thaliana. 24 samples. Type: Expression profiling by high throughput sequencing.
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