https://iochem-bd.bsc.es/browse/handle/100/304957 UiO-66_DFs 2026-04-29T01:02:08Z https://iochem-bd.bsc.es/browse/handle/100/314172 Title: /Cluster_PBE-D3 I0 Authors: Le, Hiep Description: intermediate 0: defective sites are captured by isopropoxide and isopropanol 2023-11-15T12:39:55Z https://iochem-bd.bsc.es/browse/handle/100/314171 Title: /Cluster_PBE-D3 I1 Authors: Le, Hiep Description: intermediate 1: defective sites contain an isopropoxide and vacant Zr 2023-11-15T12:39:52Z https://iochem-bd.bsc.es/browse/handle/100/314170 Title: /Cluster_PBE-D3 I2 Authors: Le, Hiep Description: intermediate 2: ML binds on vacant Zr 2023-11-15T12:39:49Z https://iochem-bd.bsc.es/browse/handle/100/314169 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