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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
64.6 MB of experimental and computational data supports a study on a catalyst for benzene C–H borylation. The dataset includes powder X-ray diffraction, solution-phase NMR, solid-state NMR, and infrared spectroscopy results, alongside DFT calculations and molecular dynamics simulations. It was authored by Aaron Sadow and uploaded to figshare in April 2026.
TTX properties relevant for mass spectrometry analysis. The dataset is a 5.5 KB Excel file authored by Mabel Gonzalez and shared on figshare under a CC-BY-4.0 license. It was last updated on April 16, 2026.
Saibal Chakraborty created a summary of computationally predicted physico-chemical properties for menthol and cooling agents. The dataset is based on 180 unique 2-D chemical structures and was last updated on April 16, 2026. It is available as a 5.5 KB Excel file.
Experimental and computational chemistry data investigates the reactivity of tellurenyl species with ortho-quinones and their catalytic role in silane transfer. The dataset includes DFT-computed thermochemistry data and details on reaction products like silylated catechols and bis(catecholato)silanes. Authored by Martin Hejda and shared in 2026.
Geoscience Australia data from a 2020 study identifies mixed hydrocarbon sources in Browse Basin accumulations using semi-volatile aromatic compounds and diamondoids. Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry (GC × GC-TOFMS) was used to analyze whole oil and condensate samples. The analysis demonstrates complex fill histories, including high-maturity fluids in biodegraded accumulations on the Yampi Shelf.
Aggregating results from testing a threshold-based natural atomic orbital (NAO) scheme for compressing the atomic orbital (AO) basis in density functional theory (DFT) calculations. The data demonstrates compression factors between 2 and 4.5 for the QZ pc-3 basis, with relative energy errors typically below 0.1 kcal/mol. It was created by Anthony O. Lara and shared on figshare in 2026.
Encompassing results from testing a threshold-based natural atomic orbital (NAO) compression scheme for density functional theory (DFT) calculations. The pilot tests used the Hartree–Fock functional and a converged density matrix as input, evaluating compression factors and energy errors for the QZ pc-3 basis. A threshold of 10⁻⁵ yielded compression factors between 2.5 and 4.5, with relative energy errors typically below 0.1 kcal/mol.
Encompassing results from testing a threshold-based natural atomic orbital (NAO) scheme for compressing the atomic orbital (AO) basis in density functional theory calculations. The data demonstrates compression factors between 2 and 4.5 for the QZ pc-3 basis, with relative energy errors typically below 0.1 kcal/mol. It was created by Anthony O. Lara and published on figshare.
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.
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.
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 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 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.
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.