Chemical shifts in molecular solids by machine learning
Solid-state nuclear magnetic resonance combined with quantum chemical shift predictions is limited by high computational cost. Here, the authors use machine learning based on local atomic environments to predict experimental chemical shifts in molecular solids with accuracy similar to density functi...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2018-10-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-018-06972-x |