Understanding CO adsorption in MOFs combining atomic simulations and machine learning
Abstract This study introduces a computational method integrating molecular simulations and machine learning (ML) to assess the CO adsorption capacities of synthesized and hypothetical metal–organic frameworks (MOFs) at various pressures. After extracting structural, chemical, and energy-based featu...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-10-01
|
| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-76491-x |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|