CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks
Abstract Grand Canonical Monte Carlo is an important method for performing molecular-level simulations and assisting the study and development of nanoporous materials for gas capture applications. These simulations are based on the use of force fields and partial charges to model the interaction bet...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-04-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-023-02116-z |