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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
Abdul Majid from the University of Gujrat used time-dependent density functional theory to model photoinjection in six carbazole-based organic dyes for dye-sensitized solar cells. The study calculated UV-Vis spectra and injection energies for dye-(TiO2)96 complexes, finding two modified dyes with injection energies as low as 0.11 eV. The data likely contains results from computational chemistry simulations.
An overview paper discusses the synthesis and applications of substituted alkyl pyrazines, which are flavor and fragrance compounds important for foods like coffee and chocolate. The author is Frederik B. Mortzfeld from TU Wien. The paper covers extraction from natural sources, chemical synthesis, fermentation, and biocatalysis, including market price ranges for specific compounds.
DFT/M062X/6-311+G(2d,2p) theoretical calculations model the nucleophilic aromatic substitution reaction mechanism of piperidine on 2-bromo-3,5-dinitrothiophene. The dataset likely contains computational results from Amal Smaoui of Tunis El Manar University, applying traditional analysis and a novel RIRC technique to identify a hidden reaction intermediate.
Geoscience Australia Data provides a resource examining processes in ocean margins, which are transitional zones between oceans and continents. The data, last updated on 2026-04-30, focuses on the dynamics of benthic life and its impact on biogeochemical reactions and fluxes. It likely contains information on how steering mechanisms like climate and tectonics shape these environments.
A computational study by Hui Li of Taiyuan University of Technology investigates Zr-doped copper nanoparticles for catalytic CO2 reduction. The dataset likely contains results from Density Functional Theory calculations comparing the activity of nanoparticles with Zr atoms at vertex and edge sites. It focuses on the intermediate step of CO2 reduction to CHO, which converts into methanol.
Research data from a study investigating the anti-tumor effects of Ziyuglycoside II on colorectal cancer cells. The dataset likely contains results from biochemical assays examining apoptosis, reactive oxygen species accumulation, and autophagic flux in vitro and in vivo. The work was conducted by Can Bai from Chengdu University and is available via the paperswithcode platform.
An analytical procedure optimized by Response Surface Methodology determined major and minor quinolizidine alkaloids in legume seeds. The method, validated with overall recoveries of 86–105% and precision RSD values ≤18%, was applied to raw and treated seed samples. Natalia Casado Navas contributed this dataset, last updated in April 2026.
A metabolomics study by Tianjiao Ma, last updated in April 2026, investigates the bioinduction of agarwood. The dataset contains 14,784 identified metabolites and 116 volatile compounds, measured at four time points (7, 14, 21, and 28 days) after inoculation with the endophytic fungus NSZJ-CX-22. It was generated using LC-MS/MS and GC–MS techniques on a sterile sawdust medium.
A dataset of proteins interacting with TTP (Tristetraprolin) in HEK293T cells, identified through mass spectrometry analysis of FLAG or IgG immunoprecipitations. The data was authored by Xuejun Zhao and last updated on 2026-05-13. The dataset is provided as a 17.6 KB XLSX file under a CC-BY-4.0 license.
PreADME and SwissADME tools generated absorption, distribution, elimination, and toxicity profiles for bioactive compounds. The dataset includes predicted inhibition of CYP2C19 and CYP2C9 enzymes. Courage Siame authored this 5.5 KB Excel file, last updated in May 2026.
26.9 KB of XYZ files containing structural data for a cobalt-phosphorus complex that cleaves the C–O bond in CO2. The dataset, authored by Wanqing Zuo and last updated in April 2026, includes characterization data from SCXRD, NMR, elemental analysis, and DFT calculations for the resulting dimeric complex.
DFT cluster calculations performed using ORCA 6.0 software. The dataset is published on figshare under a CC-BY-4.0 license by author Carl Brozek. Its last update was recorded on 2026-05-26 18:23:35.
Co cluster DFT-surface is a dataset published on figshare by Carl Brozek. It likely contains computational chemistry data, such as structural or electronic properties, derived from Density Functional Theory (DFT) calculations for cobalt clusters on surfaces. The dataset was last updated on 2026-05-26 and is licensed under CC-BY-4.0.
Three novel polycyclic 2-aminoimidazole alkaloids, named Vosamidines A–C, were isolated from the marine sponge Vosmaeropsis wilsoni. Their structures were determined using spectroscopic and spectrometric data analysis and ECD computational studies. The dataset, shared by Sarath P. D. Senadeera in April 2026, includes bioactivity results showing modest inhibition of an oncogenic fusion protein kinase by two of the compounds.
Marine sponge Vosmaeropsis wilsoni yielded three polycyclic 2-aminoimidazole alkaloids, Vosamidines A–C. Their structures were determined by spectroscopic and spectrometric analysis and ECD computational studies. The dataset, shared by Sarath P. D. Senadeera on figshare in April 2026, includes bioassay results showing modest inhibition of an oncogenic fusion protein kinase for two compounds.
Experimental and computational data supporting research on copper single-atom catalysts for peroxymonosulfate activation in water purification. The dataset includes results from spectroscopic, electrochemical, DFT, and MD analyses, authored by Huchuan Yan and published on figshare in April 2026. It details catalyst activity, stability tests, and life-cycle assessment metrics.
An Australian Ocean Data Network resource last updated on 2026-04-28. The dataset examines the dynamics of benthic life and its influence on biogeochemical reactions and fluxes within ocean margin systems. It focuses on the regulation and long-term development of these transitional zones between oceans and continents.
Ryan Kwok's dataset contains NMR spectra and computational DFT data supporting a study on mechanochemical synthesis. The dataset is 136.8 MB in size and was last updated on May 12, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
NMR is a dataset published on figshare by Carl Brozek. It contains a 64.2 MB file, primarily an SVG image, labeled 'NMR-Figure 1'. The dataset was last updated on 2026-05-26 and is shared under a CC-BY-4.0 license.
Metabolomic analysis of soybean pod responses to Fusarium verticillioides infection contains LC-MS-based untargeted metabolomics data from a resistant and a susceptible soybean cultivar. The dataset includes raw mass spectrometry files and processed metabolite features, totaling 182.4 MB. It was authored by Caiqiong Yang and last updated on figshare in April 2026.