Classical quantum chemistry methods achieve chemical accuracy in modeling the FeMo cofactor of nitrogenase, identifying several degenerate spin isomers within the model.
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Advanced Chemical Physics Studies
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Large language models (LLMs) up to 70 billion parameters consistently fail to learn coordinate information in coordinate-category datasets, despite excelling at category patterns.
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- 13 cites
Weak-field clusters with locally high-spin centers exhibit multistate reactivity at ambient temperatures, enabling alternative reaction pathways through low-lying excited states.
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