Pramudya, Yohanes, Bonakala, Satyanarayana, Antypov, Dmytro, Dyer, Matthew and Rosseinsky, Matthew (2020) High-Throughput Screening of Metal-Organic Frameworks for Kinetic Separation of Propane and Propene. [Data Collection]
Data Catalogue DOI: 10.17638/datacat.liverpool.ac.uk/1026
Description
The details of Nudged Elastic Band (NEB DFT) calculations with VASP for 23 candidate MOFs identified in the screening workflow for kinetic propane/propylene separation.
| Keywords: | Kinetic separation, propane, propylene, workflow, Nudged Elastic Band, NEB DFT |
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| Divisions: | Faculty of Science and Engineering > School of Physical Sciences |
| Depositing User: | Dmytro Antypov |
| Date Deposited: | 23 Sep 2020 16:39 |
| Last Modified: | 23 Sep 2020 16:39 |
| DOI: | 10.17638/datacat.liverpool.ac.uk/1026 |
| URI: | https://datacat.liverpool.ac.uk/id/eprint/1026 |
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