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100+ datasets found
  1. m

    Data from: Data-driven design of metal-organic frameworks for wet flue gas...

    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 2, 2019
  2. f

    Materials Cloud, An Open Science Portal for FAIR Data Sharing

    • figshare.com
    • www.tissuepak.com
    mp4, jpeg
    Updated Jan 21, 2019
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    • fairsharing.org
    Updated Jun 21, 2018
  4. m

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    • archive.materialscloud.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
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    • archive.materialscloud.org
    • search.datacite.org
    Updated May 15, 2018
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    • archive.materialscloud.org
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    • search.datacite.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
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    • archive.materialscloud.org
    • search.datacite.org
    Updated Oct 25, 2019
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
    • search.datacite.org
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    • archive.materialscloud.org
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    • search.datacite.org
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    • search.datacite.org
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    • search.datacite.org
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    • search.datacite.org
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    • search.datacite.org
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    • dev-archive.materialscloud.org
    • search.datacite.org
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    • search.datacite.org
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  64. m

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    • search.datacite.org
    Updated Feb 2, 2020
  65. m

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    • archive.materialscloud.org
    Updated Apr 20, 2020
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    • archive.materialscloud.org
    • search.datacite.org
    Updated Jun 22, 2020
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    • dev-archive.materialscloud.org
    • search.datacite.org
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  68. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Oct 29, 2019
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    • dev-archive.materialscloud.org
    Updated May 31, 2019
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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jun 20, 2019
  71. m

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    • dev-archive.materialscloud.org
    Updated May 1, 2019
  72. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Aug 9, 2019
  73. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Sep 9, 2019
  74. m

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    • dev-archive.materialscloud.org
    Updated Apr 27, 2020
  75. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Dec 10, 2018
  76. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Feb 11, 2018
  77. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
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  78. d

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    • datadiscoverystudio.org
    • catalog.data.gov
    Updated Jan 1, 1951
  79. m

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    • dev-archive.materialscloud.org
    • search.datacite.org
    Updated Jun 1, 2019
  80. Data from: Machine learning meets volcano plots: Computational discovery of...

    • search.datacite.org
    • dev-archive.materialscloud.org
    Updated 2018
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    • search.datacite.org
    • dev-archive.materialscloud.org
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    • dx.doi.org
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    • catalog.data.gov
    • data.wu.ac.at
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  84. Cloud index fields, cloud motion fields, and supplementary material.

    • zenodo.org
    • figshare.com
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    mp4, txt, tar, gif
    Updated Feb 20, 2019
  85. Data from: Automated high-throughput Wannierisation

    • search.datacite.org
    • archive.materialscloud.org
    Updated 2019
  86. d

    Standoff Detection Technology Evaluation Facility.

    • datadiscoverystudio.org
    • data.wu.ac.at
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    Updated Mar 8, 2017
  87. Data from: Generating carbon schwarzites via zeolite-templating

    • search.datacite.org
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  88. r

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    • researchdata.edu.au
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    • www.researchgate.net
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  90. Dual –frequency Cloud Radar (DCR) System for EV-3 Missions and Beyond

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    • explore.openaire.eu
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  100. South East Queensland Ultraviolet and Cloud Measurement Data

    • researchdata.edu.au
    Updated 2015
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Data from: Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

Related Article
12 scholarly articles cite this dataset (View in Google Scholar)
Dataset updated Oct 2, 2019
Dataset provided by
Materials Cloud
Description

In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers. Using a method to assemble these materials with topological blueprints, we only selected materials that could be accurately represented with the MEPO-QEq charge generation method. By ensuring that the electrostatic potential is accurately represented in these materials, screening for CO2 adsorption properties would result very few false positives/negatives. The atom-centered charges reported in the CIF file for each MOF were derived from the MEPO-QEq method, which can be found under the '_atom_type_partial_charge' column in each CIF file.

The relevant data for each MOF is reported in accompanying .csv files. Post-combustion flue gas was simulated at a temperature of both 298K and 0.15 bar CO2, and 313K and 0.15 bar CO2. Mixture adsorption was simulated with the conditions 298K and 0.15:0.85 CO2/N2 with a total pressure of 1 bar. The data file reports working capacities, which is the difference of adsorption of CO2 between two thermodynamic state points. The adsorption state point(s) are mentioned above, and two desorption values were simulated; 0.1 bar CO2 at 363K (vacuum swing adsorption) and 0.7 bar CO2 at 413K (temperature swing adsorption). The data presented in the main manuscript correspond to vacuum swing conditions.

Over 8,000 materials were selected for more refined simulations, including re-defining partial atomic charges with the REPEAT method, and more detailed simulations to obtain common chemical patterns surrounding CO2 binding sites (adsorbaphores). There is an additional .csv file with these refined calculations that accompany this entry titled 'top_MOFs_screening_data.csv'.

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