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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,316 datasets
M. W. G. De Bolster from Vrije Universiteit Amsterdam compiled a glossary of about 400 terms used in bioinorganic chemistry. The definitions reflect current usage and complement IUPAC guidelines, aiming to fulfill a recognized need for globally acceptable terminology. Abbreviations and acronyms frequently used in the field are included.
A glossary of about 400 terms used in the multidisciplinary field of bioinorganic chemistry. It was compiled by M. W. G. De Bolster of Vrije Universiteit Amsterdam to fulfill a recognized need for globally acceptable definitions. The definitions reflect current usage and complement IUPAC guidelines.
A glossary containing definitions and explanatory notes for about 400 terms considered essential and widely used in the multidisciplinary field of bioinorganic chemistry. It was compiled by M. W. G. De Bolster of Vrije Universiteit Amsterdam to fulfill a recognized need for globally acceptable definitions, complementing IUPAC guidelines. The definitions reflect current usage and include frequently used abbreviations and acronyms.
Raw data of phonon spectra for a Ru(0001) surface, accompanied by Density Functional Theory calculations used for interpretation. The dataset was authored by Boyao Liu from the University of Cambridge and is available via the paperswithcode platform under an Open Access license.
Department of Social Services provides a machine-readable file containing DSS payments by 2024 Local Government Area (LGA). The data includes privacy protections where cells are rounded to the nearest 5, and zero cells are actual zeros. This dataset is intended for use in National Map and was last updated on 2026-05-15.
Leicester City Council provides quarterly data on the number of registered Ultra Low Emission Vehicles (ULEVs) within its jurisdiction. The dataset is sourced from the Department for Transport's VEH0142 series and is part of a broader transport data dashboard. The data was last updated on 2026-06-17.
2.4 MB of data from a screening approach for pharmaceutical crystallization processes. The dataset, authored by Phoebe Eccles and last updated in June 2026, describes a workflow using high-throughput experimentation and modeling to estimate impurity rejection and crystallization yield across solvents and antisolvents for three industrially relevant compounds.
This repository contains DFT-optimized molecular geometries for heteroaromatic arenes and derived arynes. It includes 7,880 validated DFT-optimized arene outputs and 8,420 validated aryne outputs, totaling over 15,000 structures. The data was produced by Graham Haug using the Hetarynes_Pipeline workflow and was last updated in May 2026.
Density Functional Theory data was used in the paper "The Role of Ion Solvation in Lithium Mediated Nitrogen Reduction". The data was authored by Olivia Westhead of Imperial College London. The dataset is published under an Open Access (green) license.
Thaylan Pinheiro Araújo from ETH Zurich published this dataset supporting research on sustainable methanol synthesis. The data likely contains experimental results for flame-made ZnZrOx catalysts, including performance metrics for CO2 conversion. It is intended for researchers in catalysis and chemical engineering working on carbon capture and utilization.
Intertidal sediments from sandy and muddy environments support a dataset for microbial exopolymer research. The data accompanies a 2023 peer-reviewed paper by researchers from the Centre National de la Recherche Scientifique. It likely contains compound-specific isotope measurements used to identify microbial producers.
A 500-nanosecond molecular dynamics simulation of a pure POPC lipid bilayer at 300 Kelvin and 1 bar pressure. The trajectory contains data from 0 to 500 ns, sampled every 100 picoseconds, and was created by modifying a CHARMM-GUI structure to match MacRog nomenclature. This simulation was used to calculate order parameters and area per lipid for the NMRLipids project.
20,000 voltammograms from automated electrochemical experiments screening a steroid-binding aptamer against progesterone and 40 diverse interferent molecules. The dataset was generated by Emily Carroll and published on figshare in May 2026. It was used to investigate how molecular hydrophobicity influences aptamer cross-reactivity.
A phytochemical study of Andrographis paniculata identified 29 labdane diterpenoids, including eight previously unreported compounds. The dataset likely contains structural data and anti-Tomato spotted wilt virus (TSWV) bioassay results for these compounds. It was authored by Jiang-Hu Wang and last updated on June 3, 2026.
29 labdane diterpenoids, including eight previously unreported compounds, were isolated from the whole plant of Andrographis paniculata. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, quantum chemical calculations, and X-ray crystallographic analysis. Anti-Tomato spotted wilt virus (TSWV) assays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control ningnanmycin.
A phytochemical analysis of Andrographis paniculata identified 29 labdane diterpenoids, including eight previously unreported compounds. The dataset, authored by Jiang-Hu Wang and last updated in June 2026, includes structural data from NMR, HRESIMS, and X-ray crystallography. It reports anti-Tomato Spotted Wilt Virus (TSWV) activity, with one compound showing stronger protective activity than the positive control.
29 labdane diterpenoids, including eight previously unreported compounds, were isolated from the whole plant of Andrographis paniculata. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, quantum chemical calculations, and X-ray crystallographic analysis. Anti-Tomato spotted wilt virus (TSWV) assays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control ningnanmycin.
A phytochemical study of Andrographis paniculata identified 29 labdane diterpenoids, including eight novel compounds. The dataset includes structural characterization data from NMR, HRESIMS, IR, UV, and X-ray crystallography. Anti-TSWV bioassays identified compound 9 with an EC50 of 100.7 μg/mL, stronger than the positive control.
A synthesized pyrazolo[3,4-b]quinolinone-based fluorophore, DAPQ, was employed as a selective fluorescent chemosensor for nitroaromatic explosives. The probe demonstrated high selectivity for picric acid with a detection limit of 2 µM, and its mechanism was studied via NMR titration and DFT calculations. The dataset was authored by Remani Vasudev Sumesh and last updated on 2026-05-30.
Mass spectrometry data from postmortem brain homogenates of 16 subjects, including Alzheimer's disease, corticobasal degeneration, progressive supranuclear palsy, and control cases. The dataset was created by Alfi Raudatil Jannah and last updated in May 2026. It includes 859 differentially expressed proteins and validation results from western blotting and immunohistochemistry.