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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
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.
A research dataset from Iosr Journals, published on paperswithcode, concerning the molecular structure of terephthaloyl chloride. The data likely contains experimental Fourier-transform infrared (FTIR) spectra and theoretical results from Density Functional Theory calculations. The dataset's specific size, file format, and temporal coverage are not detailed in the provided metadata.
Iosr Journals published a paper on paperswithcode investigating the influence of chemical reaction, Soret, and Dufour effects on heat and mass transfer. The dataset likely contains numerical or experimental results related to a binary fluid mixture in a porous medium over a rotating disk. The specific data volume, column details, and update date are unknown.
American Research Thoughts published a dataset on paperswithcode. The data likely contains measurements of bacterial growth and bacteriocin production under the influence of various cultural compounds. Columns suggest experimental results from two different laboratory strains.
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 dataset from a paper on paperswithcode, authored by Iosr Journals. It likely contains experimental data on the synthesis and characterization of NH2/MCM-41 catalysts using silica derived from Sidoarjo mud. The data may support research into catalysts for palm oil transesterification, a process relevant to biodiesel production.
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.
A dataset from a paper on Papers with Code, published by IOSR Journals. It likely contains numerical simulation results for a three-dimensional magnetohydrodynamic flow with mass transfer and chemical reactions. The specific variables, scale, and temporal coverage are not detailed in the available metadata.
IOSR Journals published a paper on the bio-chemical extraction of active compounds from Agaricus mushrooms and their antioxidant activity. The dataset likely contains experimental results from this extraction and analysis process. Specific details such as sample size, measured compounds, and activity levels are not provided in the metadata.
Magnetohydrodynamic flow data likely contains numerical simulation results for a vertical oscillating plate in a porous medium. The dataset is published on paperswithcode and originates from IOSR Journals under an Open Access license. Specific details on the number of rows, columns, and simulation parameters are not provided in the metadata.
NMR relaxation data for the human ubiquitin protein, likely measuring rotational diffusion anisotropy. The dataset is associated with a paper by author Nico Tjandra and is published on the paperswithcode platform. The specific data volume, collection timeframe, and detailed column structure are not provided in the available metadata.
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.
Geoscience Australia Data provides analytical results from hydrocarbon fluid correlation studies in the Browse Basin, North West Shelf, Australia. The data, associated with a 2020 Marine and Petroleum Geology publication, includes measurements of diamondoids and semi-volatile aromatic compounds from whole oil/condensate samples. Analyses demonstrate that numerous accumulations within the basin contain hydrocarbons from mixed sources, revealing a complex fill history.
Index of cycling activity (%) (AM Peak) from 2009 Baseline (5,171) (Calendar Year) (LI 2a(ii)) is a dataset from the Government Digital Service via the eu_open_data platform. The data is provided in CSV format and is licensed under the UK Open Government Licence. Provisional data for the previous calendar year is noted until validation by the Department for Transport, typically in September.
Nimbus-5 satellite data provides global coverage of infrared radiances from December 19, 1972, to March 1, 1975. The dataset contains Level 1 meteorological radiation data from the Temperature-Humidity Infrared Radiometer (THIR) 11.5-micron channel, expressed as equivalent brightness temperature. Measurements were originally recorded on IBM 360 machines and recovered from magnetic tapes, now archived in a proprietary 36-bit binary TAP format.
Mythili V published a dataset of prediction results from multiple machine learning models on 2026-05-21. The data includes predicted values, actual values, and performance outputs from a comparative analysis study. It was generated to analyze relationships between molecular descriptors, topological indices, and physicochemical properties of selected compounds.