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59 results for “Metal-Organic Framework”
Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2014 DDEC Database
<p>~2,900 structures CoRE MOF 2014 structures with DDEC partial atomic charges. </p> <p> </p>
Polymer-assisted modification of metal-organic framework MIL-96 (Al): influence on particle size, crystal morphology and perfluorooctanoic acid (PFOA) removal
<p>Dataset supporting publication.</p> <p><strong>Polymer-assisted modification of metal-organic framework MIL-96 (Al): influence of HPAM concentration on particle size, crystal morphology and removal of harmful environmental pollutant PFOA</strong></p> <p>Chemosphere, <a href="https://doi.org/10.1016/j.chemosphere.2020.128072">https://doi.org/10.1016/j.chemosphere.2020.128072</a></p> <p>Preprint available from ChemRxiv, <a href="https://doi.org/10.26434/chemrxiv.12262010.v2">https://doi.org/10.26434/chemrxiv.12262010.v2</a></p> <p><strong>Abstract</strong></p> <p>A new synthesis method was developed to prepare an aluminum-based metal organic framework (MIL-96) with a larger particle size and different crystal habits. A low cost and water-soluble polymer, hydrolyzed polyacrylamide (HPAM), was added in varying quantities into the synthesis reaction to achieve >200% particle size enlargement with controlled crystal morphology. The modified adsorbent, MIL-96-RHPAM2, was systematically characterized by SEM, XRD, FTIR, BET and TGA-MS. Using activated carbon (AC) as a reference adsorbent, the effectiveness of MIL-96-RHPAM2 for perfluorooctanoic acid (PFOA) removal from water was examined. The study confirms stable morphology of hydrated MIL-96-RHPAM2 particles as well as a superior PFOA adsorption capacity (340 mg/g) despite its lower surface area, relative to standard MIL-96. MIL-96-RHPAM2 suffers from slow adsorption kinetics as the modification significantly blocks pore access. The strong adsorption of PFOA by MIL-96-RHPAM2 was associated with the formation of electrostatic bonds between the anionic carboxylate of PFOA and the amine functionality present in the HPAM backbone. Thus, the strongly held PFOA molecules in the pores of MIL-96-RHPAM2 were not easily desorbed even after eluted with a high ionic strength solvent (500 mM NaCl). Nevertheless, this simple HPAM addition strategy can still chart promising pathways to impart judicious control over adsorbent particle size and crystal shapes while the introduction of amine functionality onto the surface chemistry is simultaneously useful for enhanced PFOA removal from contaminated aqueous systems.</p>
Solid-state $^{13}$C-NMR spectroscopic determination of sidechain mobilities in zirconium-based metal-organic frameworks
<p>This Dataset contains the raw data contained in the figures of our journal article in <i>Magnetic Resonance</i>: <a href="https://doi.org/10.5194/mr-2023-13">https://doi.org/10.5194/mr-2023-13</a>.</p>
Room-temperature quantum coherence of entangled multiexcitons in a metal-organic framework
<p><span>Singlet fission (SF) can generate an exchange-coupled quintet triplet pair state</span><span> </span><sup><span>5</span></sup><span>TT, which could lead to the realization of quantum computing and quantum sensing using entangled multiple qubits even at room temperature. However, the observation of the quantum coherence of <sup>5</sup>TT has been limited to cryogenic temperatures, and the fundamental question is what kind of material design will enable its room-temperature quantum coherence. Here we show that the quantum coherence of SF-derived <sup>5</sup>TT in a chromophore-integrated metal-organic framework (MOF) can be over hundred nanoseconds at room temperature. The subtle motion of the chromophores in ordered domains within the MOF leads to the enough fluctuation of the exchange interaction necessary for <sup>5</sup>TT generation, but at the same time does not cause severe <sup>5</sup>TT decoherence. Furthermore, the phase and amplitude of quantum beating can be controlled by molecular motion, opening the way to room-temperature molecular quantum computing based on multiple quantum gate control.</span></p>
Engineering Machine Learning features to predict adsorption of carbon dioxide and nitrogen in metal-organic frameworks
<p>This repository contains CIF files for metal-organic frameworks and Grand canonical Monte Carlo (GCMC) simulation results for the article <em>Engineering Machine Learning features to predict adsorption of carbon dioxide and nitrogen in metal-organic frameworks</em> by Zijun Deng and Lev Sarkisov.</p>
Raw data files for "3D vs. turbostratic: controlling metal-organic framework dimensionality via N-heterocyclic carbene chemistry" manuscript
<p>Raw data files for a manuscript "3D vs. turbostratic: controlling metal-organic framework dimensionality via N-heterocyclic carbene chemistry" published in Chemical Science. <a href="https://doi.org/10.1039/D2SC01041K">https://doi.org/10.1039/D2SC01041K</a></p> <p>The files are organized by manuscript figure names and are in a simple text or CSV format. The headers contain the necessary information such as column designations, units, etc.</p> <p> </p> <p> </p> <p> </p>
Precision-Engineered Metal-Organic Frameworks (PE-MOFs)
<p>This Zenodo record hosts the computationally predicted structures of 94,823 Precision-Engineered Metal-Organic Frameworks (PE-MOFs), designed using a fine-tuned Reverse Topological Approach (RTA). The structures are provided as part of a large-scale effort to systematically explore the vast combinatorial design space of metal and organic building units (BUs), pairing them based on geometric signatures and topological compatibility.</p> <p>These structures are optimized and curated for applications such as post-combustion CO2 capture.</p> <p>In this repository, you will find:</p> <p>Fully optimized structures of PE-MOFs: cif files provided in standard formats compatible with molecular simulation tools for further analysis and exploration.<br>Note: This Zenodo record only provides the computational structures. For the accompanying code, tools, and data used to generate these structures, please visit the GitHub repository here. https://github.com/xiaoyu961031/Fine-tuned-RTA</p> <p>If you use this dataset in your work, please cite our related publication:<br>Wu, X., Jiang, J. (2024). Precision-engineered metal-organic frameworks: Fine-tuning reverse topological structure prediction and design. Chemical Science, 2024, DOI: 10.1039/D4SC05616G </p>
Experimental volumetric hydrogen uptake determination at 77 K of commercially available metal-organic framework materials
<p>File: carbon-08-00005-with-cover.pdf</p> <p>This file contains the published paper (PDF) with a cover page.</p> <p> </p> <p>File: carbon-1535765-supplementary.pdf</p> <p>This file (PDF) contains supporting data on the characterization of MOFs and hydrogen adsorption measurements.</p>
Dataset: Non-Uniform Chiralization of Metal-Organic Frameworks Using Imine Chemistry
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Sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes
<p>Raw Dataset containing all calculation data of the publication "Sulfidation of a metal-organic framework via heterolytic splitting of organo sulfides at distorted Zr-nodes".</p>
Supporting data for 'Rapid quantification of methane in water with parts-per-billion sensitivity using a metal-organic framework-functionalized quartz crystal resonator'
<p>Supporting data for the preprint 'Rapid quantification of methane in water with parts-per-billion sensitivity using a metal-organic framework-functionalized quartz crystal resonator' published at ChemRxiv (doi://10.26434/chemrxiv-2024-x62zz)</p> <p> </p>
Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks
<p>Preliminary dataset for "Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks"</p>
Raw data files for "A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks" manuscript
<p>Raw data files for a manuscript "A Simple, Transition Metal Catalyst-Free Method for the Design of Complex Organic Building Blocks Used to Construct Porous Metal-Organic Frameworks".</p> <p>All files are organized by instrumental methods, except Figure 1 in the manuscript and Figure S1, S52 in the SI, plots for which are reported as separate files. The file headers contain the necessary information such as column designations, units, etc.</p> <p> </p>
Metal-organic framework optical thermometer based on Cr3+ ions luminescence - data
<p><strong>Project NCN SONATA 16 2020/39/D/ST5/01289<br><br>Experimental data:</strong> Raman and diffuse reflectance spectra, band gap and crystal field strength, decay profiles and lifetimes, temperature-dependent luminescence and emission maps, thermometric parameters, exemplary system’s luminescent characteristics, unit cell characteristics, powder XRD data, Kubelka-Munk function with band gap estimation, excitation and emission spectra, stability of PL</p>
Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks
<p>Dataset used in the publication of Rapid Design of Top-Performing Metal-Organic Frameworks with Qualitative Representations of Building Blocks. The paper is published at <a href="https://www.nature.com/articles/s41524-023-01125-1">npj Computational Materials</a> (https://www.nature.com/articles/s41524-023-01125-1)</p> <p> </p> <p><strong>May 19, 2023:</strong></p> <p>- Updated the format in CSV files to be comma-separated.</p> <p>- Updated the building block labels.</p> <p>- Updated README.txt to include additional information.</p>
Data from: Polyoxometalated metal-organic framework superstructure for stable water oxidation
Open the record for dataset details and reuse information.
Room-temperature quantum coherence of entangled multiexcitons in a metal-organic framework
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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>
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>
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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.