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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
A figshare dataset by Lukáš Vlk, last updated April 16, 2026, provides experimental data on synthesizing guanidines from carbodiimides and amines. The 12.3 MB dataset includes CIF files for guanidine structures and details on an HCl-catalyzed, metal-free procedure. Mechanistic investigations using scXRD, NMR spectroscopy, and DFT calculations are described.
HCl-catalyzed procedures yield tri- and tetrasubstituted guanidines from carbodiimides and amines, overcoming limitations with anilines. The dataset includes results from reactions optimized with substoichiometric HCl, investigated by scXRD, NMR, and DFT calculations. This 169.5 KB dataset was authored by Lukáš Vlk and last updated on April 16, -2026.
The Tox21 10K chemical library contains more than 8,900 unique chemical entities. Analytical quality control testing was performed after 0 and 4 months of storage, and the library was screened across approximately 90 in vitro assays, generating over 120 million data points. Deborah K. Ngan published this dataset on figshare in April 2026.
475 country-year observations from 2004 to 2022, created by Md qamruzzaman. The dataset examines financial sustainability using indicators like the Bank Z-score, with explanatory variables for FinTech adoption, good governance, and exchange rate fluctuation. Control variables include foreign direct investment and trade openness, and the data supports asymmetric NARDL estimation.
Electrospray deposition, a technique using kilovolt-range high voltage, is shown to create smoother catalyst films for hydrogen production. This dataset from figshare, authored by P. R. García and last updated in April 2026, compares electrosprayed and conventional spray-deposited electrodes for proton exchange membrane water electrolyzers. It likely contains morphological analysis results and polarization curve measurements demonstrating performance enhancements.
Aliye Demet Demirag published quantum chemical parameters for the hydroxychloroquine molecule on figshare. The data was calculated using the DFT/B3LYP/6-31+g(d,p) theory level and is available as a 5.5 KB XLS file. The dataset was last updated on May 21, 2026.
Aliye Demet Demirag published optimized structural parameters for the hydroxychloroquine molecule. The data was calculated using Density Functional Theory at the B3LYP/6-31+g(d,p) level. The dataset is available as a 9.5 KB Excel file.
Yun Han's dataset presents a closed-loop data-driven strategy for designing carbon-based dual-atom catalysts for direct urea electrosynthesis. The data includes results from high-throughput density functional theory calculations on 90 heteroatomic metal pairs and machine learning screening of 1458 candidates. The dataset was last updated on 2026-04-21.
62.3 KB of data underpins a study on tandem guest-host switching for chemical-to-electrochemical signal transduction. The dataset, authored by Léa Lefrançois and last updated in April 2026, likely contains results from <sup>1</sup>H NMR, UV/vis spectroscopy, DFT calculations, molecular dynamics simulations, and a microkinetic model. This work demonstrates selective electrochemical detection of proflavine from a complex mixture using a surface-grafted bis-acridinium macrocycle.
P&R Passenger Journeys data provides counts of passenger trips on UK Park and Ride services. The dataset is published by the Government Digital Service under the OGL-UK-3.0 license and includes a 2009 baseline figure of 3,941,852 journeys. Quarterly figures before the 2019/20 financial year are reported as Year-To-Date totals, and data for the most recent calendar year is provisional until validated by the Department for Transport.
Ten novel furan-clubbed 1,2,3-triazole derivatives were synthesized and evaluated as α-glucosidase inhibitors for diabetes management. The dataset, authored by Priya Devi and last updated in April 2026, includes in vitro inhibition results, in vivo mouse model data, and molecular docking analyses. Compound PD-10 exhibited the strongest inhibition with an IC50 of 13.82 μM, outperforming the standard drug acarbose.
A study combining comprehensive two-dimensional gas chromatography (GCxGC-TOFMS) and compound-specific isotope analyses (CSIA) of diamondoids, n-alkanes, and aromatic hydrocarbons to identify hydrocarbon sources in Australia's Browse Basin. The data likely contains absolute concentrations, ratios, and isotopic compositions of these compounds from non-biodegraded and biodegraded oil fields. The dataset is provided by the Australian Ocean Data Network and was last updated in April 2026.
Density functional theory calculations underpin a mechanism-driven design for catalytic nitrogen fixation using copper carbenes. The dataset, authored by Weichi Chen and updated in April 2026, likely contains electronic descriptors and activation barriers derived from quantum chemical analysis. It enables the quantitative prediction of catalytic performance through a multivariate regression model.
Weichi Chen published a dataset on figshare in 2026 containing computational results for catalytic nitrogen fixation. The data likely contains quantum chemical descriptors and activation barriers derived from density functional theory (DFT) calculations. It includes a multivariate regression model for predicting catalyst performance.
AIMD trajectory files and source data support the manuscript 'A Physically Grounded Descriptor Decoupling Intrinsic and External Contributions to CO2 Electroreduction over Single Atom Catalysts'. The dataset is 423.7 MB in size and was authored by YUXIAO MENG. It was last updated on May 15, 2026.
423.7 MB of source data and trajectory files supporting a manuscript on CO2 electroreduction. The data was authored by YUXIAO MENG and last updated on May 15, 2026. It is shared under a CC-BY-4.0 license on figshare.
Experimental and computational data for a photoinduced, catalyst-free synthesis of biaryl compounds. The dataset includes results from mechanistic investigations using TEMPO trapping, EPR spectroscopy, UV–vis, NMR, and DFT calculations. It was authored by Vijay Kumar Simhadri and last updated on April 30, 2026.
A dataset from figshare containing simulated and validated X-ray absorption spectra (XAS) for uranium compounds. The data, authored by Omolola Eniodunmo and last updated in April 2026, compares U(IV) and U(VI) oxidation states in complexes like UO2Cl2 and UCl6^2–, quantifying spectral signatures for chemical environment analysis.
A 4.7 MB dataset from figshare authored by R. Krishna in April 2026 dissects the application of Desorption Electrospray Ionization Mass Spectrometry Imaging (DESI-MSI) to fingerprint imaging. The work explores advantages and challenges, including a specific delocalization phenomenon termed 'the bleeding effect' observed in fingerprints. It includes a description of the effect, methods to minimize it, and implications for operational work.
Two benchmark datasets derived from the Lowe USPTO dataset, containing 50,000 and 480,000 chemical reactions, support the evaluation of template-free retrosynthesis models. Jonghwi Choe published this collection in 2026 to provide raw model outputs and analysis scripts for the associated research paper. The repository includes ground-truth test sets, predictions from five baseline models, and tools for computing exact-match and round-trip accuracy metrics.