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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
JDFT_2D is a dataset related to two-dimensional materials, published on the paperswithcode platform. The dataset is authored by Kamal Choudhary and is licensed under an Open Access (green) license. The specific content, scale, and features require verification after download.
Compound 29, a novel derivative of the diterpenoid 5F, demonstrated a 7-fold increase in potency against HCT116 cancer cells compared to its parent compound. The dataset describes the design, synthesis, and biological evaluation of a series of these derivatives, including in vivo results from HCT116 xenograft nude mice. Author Chen-Liang Zhao published this research under a CC-BY-4.0 license on figshare in April 2026.
4,453 organic compounds have their water solubility modeled using quantitative structure–property relationships (QSPR). The dataset was created by A.P. Toropova using CORAL software, which applied the correlation intensity index and Las Vegas algorithm to improve model quality. The average coefficient of determination for the validation set is reported as 0.94 ± 0.01.
Results from computational chemistry simulations investigating solvent effects on the nuclear magnetic resonance shielding constants of the molybdate ion. The data was generated by Lo c Halbert of Université de Lille using two- and four-component relativistic density functional theory embedding approaches. The dataset includes analysis of errors via statistical methods and real-space representations of shielding densities.
Density functional theory calculations systematically model the effects of nitrogen and sulfur doping in a graphene quantum dot. Natalia Martsinovich authored this 6.5 GB dataset, which was last updated on 2026-05-12. The data likely contains results from varying dopant chemical nature and positions, such as pyridinic, pyrrolic, graphitic, and amino nitrogen.
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.
2.1 MB of data from a reinvestigation of carbodiimide guanylation procedures, published by Lukáš Vlk in April 2026. The dataset includes results from an optimized, metal-free HCl-catalyzed method for synthesizing guanidines from various amines and carbodiimides. Structures, mechanisms, and tautomerism were investigated using scXRD, NMR spectroscopy, and DFT calculations.
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.
Raw physiological data from experiments administering fentanyl and other compounds intravenously to adult goats, with effects measured for 90 minutes post-injection. Analyzed behavioral data from the same animals over a subsequent 4-hour period is also included. The dataset was authored by Matthew Hodges and is hosted on Harvard Dataverse.
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.