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Manuscript title: Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production
Metadata:
| Title: | /Cluster_PBE-D3 TS11-1 |
| Authors: | Le, Hiep |
| Issue Date: | 15-Nov-2023 |
| Publisher: | Barcelona Supercomputing Center |
| Description: | a transition state TS11-1 occurs in I11: where a proton transfers from isopropanol back to MOF |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/314156 |
| Appears in Collections: | UiO-66_DFs - DOI: 10.19061/iochem-bd-6-305 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/314156
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