Unifying Exchange Sensitivity in Transition-Metal Spin-State Ordering and Catalysis through Bond Valence Metrics
Accurate predictions of spin-state ordering, reaction energetics, and barrier heights are critical for the computational discovery of open-shell transition-metal (TM) catalysts. Semilocal approximations in density functional theory, such as the generalized gradient approximation (GGA), suffer from d...
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2020-02-20T18:16:37Z.
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| Subjects: | |
| Online Access: | Get fulltext |