Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
Molecular modeling plays an important role in the discovery of organic structure-directing agents (OSDAs) for zeolites. By quantifying the intensity of host-guest interactions, it is possible to select cost-effective molecules that maximize binding toward a given zeolite framework. Over the last few...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing
2022
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| Online Access: | https://hdl.handle.net/1721.1/142528 |