Comprehensive exploration of graphically defined reaction spaces
Abstract Existing reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space associated with C, H, O, and N containing...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-03-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-02043-z |