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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,322 datasets
A research article describes the isolation and characterization of a new steroid and seven known analogues from the endophytic fungus Penicillium herquei WY-25, found in the plant Huperzia serrata. The structure was determined using HRESIMS, IR, UV, NMR, and single-crystal X-ray diffraction, and one compound showed inhibitory activity on nitric oxide production. The dataset, authored by Bei-Bei Zhang and last updated in May 2026, consists of a 21.4 MB DOCX file.
8.8 MB of computational chemistry data from figshare, authored by Kajal Balayan and last updated on 2026-05-04. The dataset contains results from Density Functional Theory (DFT) studies explaining the divergent reactivity of diazoalkanes with different N-heterocyclic carbene (NHC) frameworks, leading to either N2 elimination or dimerization.
Replication data from Borealis Harvested Dataverse contains an aligned peak table from untargeted metabolomics analysis of Mitragyna speciosa (kratom). The data supports a study comparing medicinal bioactives, including mitragynine and melatonin, between in vitro and greenhouse-grown plants. Author Ryland Giebelhaus last updated the dataset on 2026-06-13.
A record IAST selectivity of 483.8 for Xe/Kr separation was achieved by novel flexible porous adsorbents (TBPOF-1 to TBPOF-4). This dataset from a 2026 figshare upload by Yinhui Li contains experimental and computational data supporting the study of a dynamic "recognition–resonance–capture" mechanism. It includes adsorption isotherms, kinetic studies, breakthrough experiment results, and supporting DFT/MD simulation data.
ChEMBL is a manually curated database of bioactive molecules with drug-like properties. This release, version 34, is published by the European Bioinformatics Institute under an Open Access license. The specific scale, columns, and update date are not detailed in the provided metadata.
Juliana Amorim published results on 2026-04-29 from a pharmacophore and QSAR screening of 299,845 natural products. The work identified 1,978 compounds with predicted Ki values of 100 nM or lower, including 47 with sub-nanomolar predicted activity. Five representative compounds showed stable binding interactions in molecular dynamics simulations, indicating potential as antivirulence leads against Staphylococcus aureus.
A 2026 dataset by Rubi Moral on figshare describes synthesized adipic dihydrazide-based receptors with pyridine moieties. The data likely contains results from investigations into positional isomeric effects on selective metallogelation with Ag+ and Cd2+ ions. The study includes findings on in situ silver nanoparticle formation and the application of a gel for naked-eye detection of cadmium in real water samples.
Transition state and reaction pathway data for the decomposition of four solvents in high-concentration electrolytes. The data was generated using automated reaction discovery and microkinetic modeling at the ωB97X-D3/def2-TZVPP level of theory. It was authored by Esra Ulgey Akgun and published on figshare in April 2026.
Table 1_Low-flow-induced dynamization of river abstraction charges presents simulated abstraction costs and failure day risks from a hydro-economic modeling study. The model combines hydrodynamic river modeling with an abstraction cost model, using hydrological and economic inputs. The approach was tested using discharges of the middle Elbe River between 1990 and 2022.
Veera K. Bruce-Salmenkivi published a dataset on figshare in May 2026 containing screening results for catalytic amidation reactions. The 133.3 MB ZIP file likely contains data from screening ortho-functionalized arylboronic acids as catalysts for the direct condensation of amines and carboxylic acids. The dataset identifies (2-(piperidin-1-yl)phenyl)boronic acid (2-PPBA) as an optimal catalyst for producing amides.
Mabel Gonzalez published a dataset on figshare in April 2026 containing the top 10 loading values from the first principal component of a PCA analysis. The data originates from a study of the cryptically colored poison frog Colostethus imbricolus, where 76 common adducts were extracted from skin metabolite analyses, with 33 tentatively annotated as amphibian alkaloids.
Mabel Gonzalez's dataset contains 76 adducts from skin metabolite analyses of the poison frog Colostethus imbricolus. The data, last updated in April 2026, includes 33 adducts tentatively annotated as amphibian alkaloids and 25 matching natural products from the DNP. It was generated using TTX-targeted and untargeted profiling methods to investigate paralytic compounds.
A 40.9 MB dataset from figshare, uploaded by Bijaya Bagale and last updated on 2026-05-12. It contains experimental results on intramolecular C–H functionalization using rhodium catalysts with α-alkyl-α-diazoesters. The data likely includes yields and diastereoselectivity metrics for synthesizing various lactones.
Data files for performing analyses in the manuscript 'Rare detection of noncanonical proteins in yeast mass spectrometry studies.' The dataset is associated with research by Aaron Wacholder and is available under an Open Access license. The specific data format, size, and row count are not detailed in the provided metadata.
A research paper by Sukanya Paul, published on figshare in April 2026, details the synthesis and analysis of a nickel-based coordination polymer. The study includes structural characterization via single-crystal diffraction, thermal stability analysis, Density Functional Theory (DFT) computations predicting a 1.4 eV energy gap, and catalytic performance data for reducing methyl orange and methylene blue dyes. The polymer demonstrated catalytic rate constants of 0.415 min⁻¹ and 0.26 min⁻¹ for the respective dyes and maintained conversion rates above 82% after four reuse cycles.
A computational chemistry dataset containing models to predict the disruption of human and rat transthyretin (TTR) by per- and polyfluoroalkyl substances (PFAS). The dataset includes docking models, molecular dynamics simulations, and a quantitative structure–activity relationship (QSAR) model developed using the largest available binding data set. It was created by Nuno M. S. Almeida and last updated on April 28, 2026.
Kaikaku released these per-cell rollout logs on June 13, 2026. The data reproduces confirmatory tables and figures for the paper 'AEGIS: A Backup Reflex for Physical AI: Calling a Stronger Policy Before Long-Horizon Failures Compound'. The logs are associated with a model and interactive demo hosted on Hugging Face.
A 190.6 KB document authored by D. J. Patil and last updated on 2026-04-28. It describes the synthesis and performance of nickel tungstate (NiWO4) and reduced graphene oxide composite (rGO/NiWO4) electrocatalysts for the oxygen evolution reaction in alkaline medium. The data likely contains measurements of overpotential, Tafel slope, and stability for these materials.
Three newly discovered chemical compounds from the marine-derived fungus Aspergillus versicolour SCSIO41697. Their structures were elucidated by spectroscopic analysis and quantum chemical calculations. Bioassays showed none had significant antibacterial activity or toxicity.
A dataset supporting research on a mild, efficient, and selective electrochemical method for synthesizing terminal allenes and phenols. The data likely contains computational parameters and kinetic model sensitivity analysis used to clarify the role of applied current in controlling the reaction pathway. The dataset was authored by Krzysztof Grudzień and last updated on May 11, 2026.