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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,320 datasets
A figshare dataset by Ergün Gültekin, last updated May 2026, containing research on novel chemical compounds. The study details the synthesis, characterization, and inhibitory activity of five 3-pentyl-substituted 1,2,4-triazole-5-thione Schiff base derivatives against urease and α-glucosidase enzymes.
NORMANCT15 is a curated list of chemical targets and suspects from the NORMAN Collaborative Trial, designed for environmental screening via liquid and gas chromatography-mass spectrometry (LC-MS and GC-MS). The list includes InChIKeys for compound identification and is associated with a peer-reviewed publication detailing its creation. It serves as a reference for detecting known and emerging contaminants in water and other environmental samples.
S1 MASSBANK is a collection of chemical compound data contributed by the NORMAN Network to MassBank.EU, a mass spectrometry database. The dataset is associated with suspect screening workflows in environmental chemistry, likely containing mass spectra and compound identifiers. It was processed using the RMassBank software, as described in the 2013 publication by Stravs et al.
130,000 organic molecules form the QM9Spectra dataset, derived from the popular QM9 benchmark. Author zihan zou and collaborators re-optimized molecular geometries and calculated a wide range of quantum mechanical properties, including scalars, vectors, tensors, and infrared, Raman, and UV-Vis spectra. Two data versions, .pt for PyTorch Geometric and .csv, are provided for training and use.
Department of Social Services payment data is aggregated by 2024 Commonwealth Electoral Division for use in National Map. All cell values are rounded to the nearest 5 to protect privacy, with values from 1 to 7 rounded to 5, which may cause non-additivity in totals. The dataset is provided in a CSV-GEO-AU format and was last updated on 2026-05-15.
Bruno Martins Dala Paula's research dataset evaluates the effect of liquefying time (10, 30, 50 seconds) and cold storage at 4°C for up to 72 hours on the physicochemical properties of domestic acerola juice. The dataset includes measurements for pH, total titratable acidity, antioxidant potential, and contents of phenolic compounds and total flavonoids in juices from whole fruit, pulp, and seed extracts. The study identified that whole fruit juice liquefied for 50 seconds and consumed within 24 hours provided the highest phenolic content and antioxidant activity.
A research article describing a solvothermal synthesis method for incorporating fluorine, boron, and nitrogen into platinum-based compositionally complex alloy (CCA) electrocatalysts. The methodology yields a library of materials with compositional tunability, facilitating structure-function studies. Selected CCAs demonstrate exceptional performance as oxygen reduction electrocatalysts for fuel cells.
Rita Gouveia's research dataset compares the diclofenac removal efficiency of waste-derived biochar and a biochar-laccase composite in batch and semi-continuous systems. The data includes material characterization results, such as specific surface areas of 301 m²/g and 191 m²/g, and performance metrics from stirred tank and fixed-bed column experiments. The dataset was last updated on 2026-05-25.
Rita Gouveia's dataset contains experimental results for removing the pharmaceutical diclofenac from wastewater using biochar derived from brewery waste and a biocatalytic composite (BC-LAC). The data includes material characterizations with specific surface areas of 301 m²/g and 191 m²/g for BC and BC-LAC, respectively, and results from batch and semi-continuous operation modes in stirred tank and fixed-bed column configurations. The dataset was last updated on 2026-05-25.
239.5 MB of raw NMR data files for new compounds synthesized via hexadehydro-Diels-Alder reactions. The dataset, published by Thomas Hoye on figshare, contains data for polycyclic products with helical topologies derived from reactions of vinyl-substituted arenes with benzynes. The work highlights complex, atom-economical cascade reactions forming up to five new rings.
112.8 MB of computational chemistry data for analyzing complex polycyclic products from vinyl-substituted arene and benzyne reactions. The dataset, authored by Thomas Hoye and last updated in June 2026, likely contains structures for Gaussian DFT computations and DP4+ NMR analyses. These reactions can form as many as five new rings and include unexpected modes of reactivity like ene reactions and [2+2] cycloadditions.
Kinga Warda of Forschungszentrum Jülich provides input and output files for electronic structure calculations on AUO4 compounds (A = Ni, Mn, Co). The dataset includes self-consistent-field calculations, geometry optimizations, and projected density of states data from PBEsol DFT, shell-averaged DFT+U, and orbital-resolved DFT+U approaches. Hybrid-functional HSE06 calculations and a detailed molecular orbital analysis for NiUO4 are also provided for benchmarking.
Daily average flow data from the Xuren hydrologic station for 2005 and 2007 is included. The dataset also contains multi-year monthly riverine sediment discharge, along with salinity, suspended sediment concentration (SSC), and water velocity measurements from surveys in those years, compiled by Yuhan Yan for a research manuscript.
3576 antibacterial compounds were evaluated for drug-like properties to find inhibitors for TEM beta-lactamase enzymes in E. coli. Aditi Roy published the results on figshare in May 2026, identifying a lead compound with high binding affinity. The dataset likely contains the shortlisted 55 compounds and their associated computational analysis scores.
Aditi Roy published a dataset on 2026-05-20 containing results from a computational drug discovery study targeting TEM beta-lactamase enzymes in Escherichia coli. The data likely includes pharmacokinetic properties and molecular docking scores for 55 antibacterial compounds shortlisted from an initial evaluation of 3576 compounds. The study identifies a lead candidate, compound 344,265, with binding affinities of -8.5 kcal/mol for TEM-1 and -8.4 kcal/mol for TEM-235.
3576 antibacterial compounds were screened for drug-like properties to find potential inhibitors of TEM beta-lactamase enzymes in Escherichia coli. Aditi Roy published the results on figshare in May 2026, listing 55 shortlisted compounds with molecular docking, dynamics, and density functional theory analysis. The dataset highlights compound 344,265 as a promising lead with high binding affinities to TEM-1 and TEM-235.
Aditi Roy's dataset from 2026 contains results from a computational screening study targeting TEM β-lactamase enzymes in Escherichia coli. The data includes evaluations of 3576 antibacterial compounds, with 55 shortlisted for virtual screening based on drug-likeness and non-toxicity. It features molecular docking scores, molecular dynamics simulation results, and density functional theory analyses for a lead compound identified as 344,265.
Aditi Roy published a computational screening dataset on 2026-05-20. It contains results from evaluating 3576 antibacterial compounds against TEM β-lactamase enzymes in Escherichia coli. The study shortlisted 55 compounds based on drug-likeness and non-toxicity, with detailed molecular docking, dynamics, and density functional theory analyses for a lead candidate.
Aditi Roy's dataset from 2026 contains results from a computational screening study targeting TEM β-lactamase enzymes in Escherichia coli. The data includes evaluations of 3576 antibacterial compounds, with 55 shortlisted for virtual screening based on drug-likeness and non-toxicity. It features molecular docking scores, molecular dynamics simulation results, and density functional theory analyses for a lead compound identified as 344,265.
NSW Government published an addendum to the environmental factors review for the Pacific Highway upgrade between Ourimbah Street and Parsons Road in Lisarow, focusing on a construction compound. The document is available as a PDF file and was last updated on 2026-06-26. The license is OGL-CA-2.0.