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103 results for “metal–organic framework”
Supplementary Data for "Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt–Triazolate Framework"
<p>Supplementary dataset to support "Tuning the Redox Activity of Metal–Organic Frameworks for Enhanced, Selective O<sub>2</sub> Binding: Design Rules and Ambient Temperature O<sub>2</sub> Chemisorption in a Cobalt–Triazolate Framework"</p>
Hierarchically Porous Reduced Graphene Oxide Coated with Metal-Organic Framework HKUST-1 for Enhanced Hydrogen Gas Affinity
<p>Metal organic frameworks (MOFs) are crystalline porous materials with interconnected pores and have been actively explored for various gas storage, separation and conversion applications due to their structural tunability. While the micropores (<2 nm) in MOFs are essential for increased gas affinity, these small pores significantly decrease the mass transport kinetics. One way to address this challenge is to develop hierarchically porous MOFs with interconnected micro-, meso- and macropores. Whereas these MOFs can be formed by using soft/hard templates or by creating pores through post-modification, it can also be achieved by growing MOFs on structural templates such as porous carbons i.e., reduced graphene oxide. The latter strategy can enable the introduction of hierarchical porosity, while creating a synergistic effect to simultaneously improve both mechanical property and gas affinity by creating pores at the interface. In this direction, we demonstrated that the coating of HKUST-1 onto a porous reduced graphene oxide (HRGO) led to the formation of a hierarchically porous structure, namely, HKUST-1@HRGO with increased affinity towards H2 gas. While the isosteric heats of adsorption (<em>Q</em><sub>st</sub>) values for H2 were found to be 7.7, 6.9 and 6.7 kJ mol<sup>-1</sup> for HRGO, HKUST-1 and the physical mixture of HKUST-1 and HRGO, respectively, at zero coverage, that of HKUST-1@HRGO composite revealed a significant increase up to 9.26 kJ mol<sup>-1 </sup>,<sup> </sup>thus clearly demonstrating not only the synergetic effect between HKUST-1 and the reduced graphene oxide and also the critical role interfacial pores as high affinity binding sites.</p> <p> </p>
Supplementary data as part of the article "Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal-Organic Frameworks" (https://doi.org/10.1021/acs.jpcc.3c06423)
<p>Cartesian coordinates in the *.XYZ format for all the structures optimized at the M06-L/def2-TZVP in the reactivity study as part of the article "Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered 2 Cluster-Based Metal-Organic Frameworks" (https://doi.org/10.1021/acs.jpcc.3c06423)</p>
Boosting Protein Encapsulation through Lewis-Acid-Mediated Metal–Organic Framework Mineralization: Toward Effective Intracellular Delivery
<p>Relevant data for publication with DOI:</p> <p><a title="DOI URL" href="https://doi.org/10.1021/acs.chemmater.2c01338">10.1021/acs.chemmater.2c01338</a></p>
Adsorptive Separation of CO2 by a Hydrophobic Carborane-Based Metal−Organic Framework under Humid Conditions
<p>relevant data for publication with doi:</p> <table> <tbody> <tr> <td><a href="https://doi.org/10.1021/acsami.2c20373"><span>https://doi.org/10.1021/acsami.2c20373</span></a></td> </tr> </tbody> </table>
ASE Database of CO2 Electro Capture on Redox-Active Metal-Organic Frameworks
<p>ASE database containing simulated structures for 1D, 2D and 3D conductive metal-organic frameworks.</p>
Heterometallic palladium–iron metal–organic framework as a highly active catalyst for cross-coupling reactions
<p>Relevant data for the publication with DOI: <a title="Link to landing page via DOI" href="https://doi.org/10.1039/D2SC05192C">10.1039/D2SC05192C</a></p>
Chemical Design and Magnetic Ordering in Thin Layers of 2D Metal–Organic Frameworks (MOFs)
<p>Relevant data for publication with DOI: <a title="DOI URL" href="https://doi.org/10.1021/jacs.1c07802">10.1021/jacs.1c07802</a></p>
Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
<p>Dataset associated with the publication "Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture".</p> <p> </p> <p>Changelog:</p> <p>- Include sample input files for GCMC using RASPA2 and geometry optimization using LAMMPS.</p>
MOFSimplify: Machine Learning Models with Extracted Stability Data of Three Thousand Metal-Organic Frameworks
<p>Solvent removal stability and thermal stability associated with structurally characterized metal organic frameworks.</p>
Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework
<p>Dataset to accompany "Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework" by Andrew S. Rosen, Justin M. Notestein, and Randall Q. Snurr</p>
FIGURES 2–14 in Unprecedented interweaving of single-helical and unequal double-helical chains into chiral metal–organic open frameworks with multiwalled tubular structures
FIGURES 2–14. Stipesoculus productus sp. nov. 2, 5–14, ♂; 3, 4, ♀. 2, Habitus, antennae and legs partly removed; 3, 4, 5, abdominal segments V–VIII; 6, 7, pygophore; 8, 9, 10, right paramere; 11, 12, phallus and basal structure; 13, 14, phallosoma and vesica. 2, 7, 10, 12, lateral view; 3, 6, 8, 13, dorsal view; 5, 4, 9, 11, 14, ventral view. Scale bar of 2–5 = 1 mm; of 6–7 = 0.5 mm; of 8–14 = 0.25 mm.
Isotope-selective pore-opening in a flexible metal-organic framework
<p>This dataset contains raw data underlying the results related to the paper "Isotope-selective pore-opening in a flexible metal-organic framework".</p> <p> </p>
Machine Learning Potentials for Metal-Organic Frameworks with Thermodynamic Transferability: training data
<p>This dataset contains potential energies, forces, and virial stress for a large set of reference configurations for UiO-66(Zr) and MIL-53(Al), computed at the PBE-D3 level using CP2K 7.1. The basis set contained both TZVP Gaussian basis functions as well as plane waves (cutoff energy 800 Ry for UiO-66(Zr) and 900 Ry for MIL-53(Al)). The sampling of the Brillouin zone was restricted to the gamma point.</p>
Facile synthesis of magnesium-based metal-organic framework with tailored nanostructure for effective VOCs adsorption
<p class="16">A novel Mg(II) metal–organic framework (Mg-MOF) was synthesised based on the ligand of 2,2'-bipyridine-4,4'dicarboxylic acid (Bpdc). Single-crystal X-ray structural analysis confirmed that 3D-nanostructure Mg-MOFs formed a monoclinic system with a channel size of 15.733 Å × 23.736 Å. The N<sub><span>2</span></sub> adsorption isotherm, Fourier-transform infrared spectroscopy, thermogravimetric analysis and high-resolution transmission electron microscopy were performed to characterise the thermal stability and purity of the Mg-MOFs. The adsorption studies on four typical volatile organic compounds (VOCs) emitted during wood drying showed that Mg-MOFs have noteworthy adsorption capacities, especially for benzene and β-pinene with adsorptions of 182.26 mg/g and 144.42 mg/g, respectively. In addition, the adsorption of Mg-MOFs mainly occurred via natural adsorption, specifically, multi-layer physical adsorption, accompanied by chemical forces, which occurred in the pores where the VOCs molecules combined with active sites. As an adsorbent, Mg-MOFs exhibit versatile behaviour for toxic-gas accumulation.</p>
Porous lanthanide metal–organic frameworks with metallic conductivity
<p>Raw data for figures in the article.</p>
Quantum-Accurate Machine Learning Potentials for Metal-Organic Frameworks using Temperature Driven Active Learning
<p>It contains reference training and test set configurations (and corresponding energy, forces, and virial stress values) for ZIF-8 and MOF-5.</p>
Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization
<p>This repository contains CIF files for metal-organic frameworks and Grand canonical Monte Carlo (GCMC) simulation results for the article <em>Multi-Scale Computational Design of Metal-Organic Frameworks for Carbon Capture Using Machine Learning and Multi-Objective Optimization</em> by Zijun Deng and Lev Sarkisov.</p>
Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal–organic frameworks
<p>Scripts and data for the publication</p>
Metal−Organic Frameworks as Efficient Oral Detoxifying Agents
<p>Poisoning and accidental oral intoxication are<br> major health problems worldwide. Considering the insufficient<br> efficacy of the currently available detoxification treatments, a<br> pioneering oral detoxifying adsorbent agent based on a single<br> biocompatible metal−organic framework (MOF) is here<br> proposed for the efficient decontamination of drugs commonly<br> implicated in accidental or voluntary poisoning. Furthermore, the<br> in vivo toxicity and biodistribution of a MOF via oral<br> administration have been investigated for the first time. Orally<br> administered upon a salicylate overdose, this MOF is able to<br> reduce the salicylate gastrointestinal absorption and toxicity more<br> than 40-fold (avoiding histological damage) while exhibiting exceptional gastrointestinal stability (<9% degradation), poor<br> intestinal permeation, and safety.</p>
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.