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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,324 datasets
A figshare dataset by Connie Chi, last updated in April 2026, contains computational and experimental data for three copper(II) verdazyl complexes. The 4.3 KB dataset includes zero-field splitting parameters from high-frequency EPR measurements and likely contains results from DFT calculations. The data supports the study of how oxidation states influence magnetic anisotropy in these molecular systems.
Connie Chi published data on figshare in April 2026 detailing the synthesis and properties of copper(II) verdazyl complexes. The dataset includes high-field EPR measurements and DFT calculations for three redox states of the [Cu(dipyvd)2] species. It contains zero-field splitting parameters (D and E/D values) for the oxidized cations.
5.0 KB of XYZ format data from figshare, authored by Connie Chi and last updated on April 9, 2026. The dataset relates to the synthesis and characterization of three copper(II) verdazyl complexes. It includes high-frequency EPR measurements and DFT calculations for the oxidized species, providing zero-field splitting parameters.
The Netherlands is the geographic focus of this qualitative study on patient access to novel personalised treatments. The dataset contains 18 pseudonymized transcripts of semi-structured interviews with 19 Dutch stakeholders from government, regulatory, legal, reimbursement, pharmacist, prescriber, and patient perspectives. Joyce M Hoek authored the study, and the record was last updated on 2026-05-18.
A 22.5 KB dataset containing metadata extracted from mass spectrometry data files using the RunAssessor tool. The dataset includes parameters like instrument models, isobaric labels, and ion tolerances, summarized in a standard SDRF file to facilitate data reuse. It was created by Marie Andken and last updated on April 16, 2026.
RunAssessor is a tool that extracts sample preparation and instrument acquisition parameters from mass spectrometry data files. The dataset includes extracted metadata such as instrument models, isobaric labels, and phosphoenrichment from one complete dataset and test files from 18 other datasets. The metadata is stored in a comprehensive output file and summarized in a standard Sample and Data Relationship Format (SDRF) file.
A 14.3 KB dataset from a computational drug discovery workflow targeting the metal-dependent enzyme MraY in Pseudomonas aeruginosa PAO1. Tao Shen authored this dataset, which was published on figshare in April 2026. It details prioritized compounds from a library-expansion and multi-stage screening process.
A dataset documents a computational workflow identifying potential inhibitors for the MraY enzyme in Pseudomonas aeruginosa. It contains prioritized compounds, their docking scores, molecular dynamics stability metrics, and in vitro activity data like IC50 and MIC values. The dataset was authored by Tao Shen and published on figshare in April 2026.
1020.0 KB of activity and characterization data supporting figures in a study on stabilizing rhodium nanocatalysts. The dataset was authored by Chenxin Xu and last updated on 2026-05-20. It is shared under a CC-BY-4.0 license on figshare.
LBA-ECO CD-10 CO Concentrations at km 67 Tower Site, Tapajos National Forest provides half-hourly average carbon monoxide mixing ratios measured above an old-growth upland forest canopy in Brazil. Data collection occurred from April 18, 2001, to August 29, 2003, using a modified TEI 48CTL instrument with frequent zeroing and span checks. The dataset is associated with the ORNL_CLOUD organization and is part of the larger LBA-ECO project.
City of York Council's application to the UK Department for Transport's competition for opening local authority transport data. The document is provided by the Government Digital Service under the OGL-UK-3.0 license. The last update date and specific data content are unknown.
91.7 KB of data from figshare, authored by Zohreh Amanollahi and last updated in April 2026, investigates the photobasicity and mechanistic role of N-hydropyrimidopteridinetetraone radicals in catalyst turnover. The dataset includes results from optical and electron paramagnetic resonance spectroscopy, quantum chemical calculations, and thermochemical analysis, establishing a spin-state–dependent framework for hydrogen atom transfer. It reveals bond dissociation free energies of 131 kcal mol⁻¹ from the singlet and 106 kcal mol⁻¹ from the triplet excited state.
Data from a study combining two-dimensional gas chromatography and compound-specific isotope analysis to identify hydrocarbon sources in the Browse Basin, offshore Northwest Australia. The analysis focuses on diamondoids, n-alkanes, and aromatic hydrocarbons from non-biodegraded and biodegraded oil fields. The dataset is hosted by the Australian Ocean Data Network and was last updated in April 2026.
Paired serialized CIF records for perturbed binary compound structures and their corresponding DFT-relaxed targets. The dataset is organized into separate train and test source-target text files for the CrystalRelax task. It was created by Xu and released on the figshare platform in April 2026.
A computational–experimental framework integrating quantum chemistry calculations, electrochemical reaction networks, and mass spectrometry data to identify species in lithium-ion battery solid-electrolyte interphases. The dataset was created by Mona Abdelgaid and published on figshare in April 2026. It is derived from a reaction network spanning over 10,000 species and 209 million reactions.
9.5 KB of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) property predictions for a set of chemical compounds. The data was generated by Jian Zhang using the ADMETLab 3.0 platform and published on figshare under a CC-BY-4.0 license. It was last updated on May 14, 2026.
A dataset of selected compounds annotated with physicochemical properties and drug-likeness criteria. The dataset was authored by Jian Zhang and last updated on May 14, 2026. It is a small dataset, 5.5 KB in size, stored in an XLS file format.
Ross A. Hamilton provides a list of proteins identified by mass spectrometry in ARv7 ARE DNA pulldowns. The dataset is available as a 152.0 KB Excel file and was last updated on May 14, 2026. It is shared under a CC-BY-4.0 license.
Video files document experimental procedures and microscale fluid behavior from a doctoral dissertation in analytical chemistry. The materials provide visual documentation of fabrication methods, sample preparation strategies, and droplet behavior on wettability-patterned substrates. The dataset was created by author Reddy, Daniel and last updated on 2026-05-30.
A 27.8 MB dataset from figshare, last updated on 2026-05-08, authored by Yanjun Zhu. It contains data related to a novel benzoxazine and copper catalyst combination that activates benzylic C–O bonds under mild conditions via a radical pathway. The dataset likely includes experimental results and mechanistic evidence supporting the described reactivity.