Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility
Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to the combinatorial inventory of intermediates and the inability of humans to enumerate all structures. Here, we introduce an automated framework to predict stable conf...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2022
|
| Online Access: | View Fulltext in Publisher |