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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
Crystallographic data reveals a dimeric coronene radical cation with alternating interplanar contacts of 3.357(2) and 3.452(2) Å, indicative of pancake bonding. The dataset includes CIF files from a study combining experimental crystallography with finite cluster and periodic DFT calculations. It was authored by Rameswar Bhattacharjee and last updated on March 18, 2026.
A dissertation dataset exploring triptycene and monkey saddle molecules as building blocks for shape-persistent organic cages via alkyne metathesis. The data includes results from catalyst screening, scrambling experiments, synthetic approaches for functionalized monkey saddles, and computational benchmarking against experimental data. The dataset was authored by Simone Felicia Ebel and last updated on 2026-04 21.
sdft-offline-packages is a dataset hosted on Kaggle. Its title and platform tags suggest it contains information related to software packages and dependency management, likely in a tabular format. No further metadata about its size, origin, or specific content is available from the input.
A 1275-compound library derived from 50 monomers documents the quantitative dimerization synthesis of 24-atom triazine macrocycles for drug discovery. Liquid chromatography–mass spectrometry (LCMS) validates library integrity, with data on reaction outcomes including partial hydrolysis and deprotection events. The dataset is provided in an XLSX file by author Liam E. Claton.
BanglaCompound-HW is a collection of images depicting handwritten Bangla compound characters. The dataset likely contains images of handwritten characters for machine learning tasks. The author, organization, and specific details like size and license are unknown.
A suite of oxidized macrolide antibiotic derivatives synthesized from erythromycin A, clarithromycin, and azithromycin. The dataset includes results from antimicrobial activity testing against a broad range of pathogens, including CA-MRSA and MRSA(mph(C)). The data was authored by Olivia C. Langner and last updated on March 17, 2026.
Olivia C. Langner published a dataset on figshare in March 2026 detailing the synthesis and testing of novel macrolide antibiotic derivatives. The data likely contains results from site-selective oxidation experiments on erythromycin A, clarithromycin, and azithromycin, generating a suite of compounds. Antimicrobial activity testing against a broad range of pathogens, including CA-MRSA and MRSA(mph(C)), is described.
A dataset from 2026 describes the synthesis and antimicrobial testing of a suite of oxidized macrolide antibiotic derivatives. The compounds were generated via site-selective oxidation of erythromycin A, clarithromycin, and azithromycin using a newly designed catalyst. The work by Olivia C. Langner includes activity data against a broad range of pathogens and specific activity against CA-MRSA and MRSA strains.
A dataset from figshare describes the synthesis and antimicrobial testing of oxidized derivatives of erythromycin A, clarithromycin, and azithromycin. The data, authored by Olivia C. Langner and last updated in March 2026, includes results from applying a new azaadamantyl oxoammonium catalyst to achieve site-divergent oxidations. Multiple compounds were reported to retain broad-spectrum activity and some show activity against CA-MRSA and MRSA strains where clinical analogs were ineffective.
A suite of oxidized macrolide antibiotic derivatives was synthesized using a new azaadamantyl oxoammonium catalyst. Olivia C. Langner published this dataset on figshare in March 2026, detailing compounds derived from erythromycin A, clarithromycin, and azithromycin. Three of the compounds reported show antibiotic activity against CA-MRSA and MRSA strains where the clinical parent compounds are ineffective.
A benchmark dataset of 50 organic triplet reaction mechanisms computed with 45 density functionals. Barrier heights and thermodynamic values are compared to high-level DLPNO–CCSD(T) reference calculations. The dataset was created by William B. Hughes and published on figshare in March 2026.
The TRIP50 dataset contains barrier heights and thermodynamic values computed for 50 organic triplet state reactions. It benchmarks 45 density functionals against high-level DLPNO–CCSD(T) calculations extrapolated to the complete basis set limit. William B. Hughes published this dataset on figshare in March 2026.
Research by SCIOPS investigates bioactive compounds from Antarctic cyanobacterial strains, including filamentous and unicellular types. The study utilized selective screening methods like antimicrobial, cytotoxic, and antitumor activity assays to evaluate extracts. A defined protocol ensured uniform extraction, with analysis conducted using GC-MS, LC-MS, NMR, and modern chromatographic techniques.
Kaggle-Orthrus compound data focuses on chemical compounds with specific high payload characteristics. The dataset is hosted on Kaggle, but its exact size, structure, and creation details are unspecified. Users must download the data to verify its specific contents and potential applications in chemistry or materials science.
A dataset of compound payload data, likely related to low carbon (C1-C4) chemistry. The data is hosted on Kaggle and is tagged for chemistry and payload analysis. Specific details regarding the data's origin, size, and collection method are not provided in the available metadata.
A collection of experimental results on the effects of Douglas fir wood smoke particles (WSP) on a human bronchial epithelial cell line (BEAS-2B). It measures cellular events such as pro-inflammatory cytokine mRNA expression, gap junction gene expression, and polycyclic aromatic hydrocarbon (PAH) content. The data supports research into the mechanisms linking wildfire smoke exposure to adverse lung events.
A collection of experimental results on the effects of Douglas fir wood smoke particles (WSP) on a human bronchial epithelial cell line (BEAS-2B). It measures cellular responses including mRNA expression of pro-inflammatory markers (TNF, IL-6, COX-2, IL-8), gap junction genes (GJA1, GJB2), and levels of PAH metabolizing enzymes (CYP1A1, CYP1B1). The data was generated to investigate mechanisms linking wildfire smoke exposure to adverse lung events.
kaggal-orthrus-compound-speed-full-r1-payload is a dataset hosted on Kaggle. The title and platform tags suggest it contains data related to chemical compounds and their speed properties. The dataset's specific content, size, and origin are not detailed in the available metadata.
A dataset titled 'kaggal-apodex-awq-dflash-kv-compound-r1-payload' is hosted on Kaggle. The title suggests a connection to model quantization techniques, likely AWQ (Activation-aware Weight Quantization) and KV (Key-Value) cache operations. No further metadata, such as author, size, or description, is provided.
A dataset from Kaggle related to computational chemistry and molecular modeling. The platform tags suggest it likely contains data on compound properties and speed ablation experiments. The specific content, size, and authorship details are not provided in the available metadata.