Predicting electronic structure properties of transition metal complexes with neural networks
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe subtle trends in inorganic bonding and spin-state ordering,...
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| Format: | Article |
| Language: | English |
| Published: |
Royal Society of Chemistry (RSC)
2021
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| Online Access: | https://hdl.handle.net/1721.1/129353 |