Browse Collection: UiO-66_DFs UiO-66_DFs https://iochem-bd.bsc.es/browse/handle/100/304957 2026-05-05T23:27:33Z 2026-05-05T23:27:33Z /Cluster_PBE-D3 I0 Le, Hiep https://iochem-bd.bsc.es/browse/handle/100/314172 2024-01-03T09:41:07Z 2023-11-15T12:39:55Z Title: /Cluster_PBE-D3 I0 Authors: Le, Hiep Description: intermediate 0: defective sites are captured by isopropoxide and isopropanol 2023-11-15T12:39:55Z /Cluster_PBE-D3 I1 Le, Hiep https://iochem-bd.bsc.es/browse/handle/100/314171 2024-01-03T09:41:07Z 2023-11-15T12:39:52Z Title: /Cluster_PBE-D3 I1 Authors: Le, Hiep Description: intermediate 1: defective sites contain an isopropoxide and vacant Zr 2023-11-15T12:39:52Z /Cluster_PBE-D3 I2 Le, Hiep https://iochem-bd.bsc.es/browse/handle/100/314170 2024-01-03T09:41:08Z 2023-11-15T12:39:49Z Title: /Cluster_PBE-D3 I2 Authors: Le, Hiep Description: intermediate 2: ML binds on vacant Zr 2023-11-15T12:39:49Z /Cluster_PBE-D3 TS2-3 Le, Hiep https://iochem-bd.bsc.es/browse/handle/100/314169 2024-01-03T09:41:08Z 2023-11-15T12:39:45Z Title: /Cluster_PBE-D3 TS2-3 Authors: Le, Hiep Description: a transition state TS2-3: where hydrogen transfer from iPrO to activated-ML 2023-11-15T12:39:45Z