Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects
Author:
Affiliation:
1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
2. Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States
Funder
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.3c01524
Reference46 articles.
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5. High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
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