Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Nov-2023 | /CO2RR_on_2Ni-CeO2 TS1-2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -448.24515832; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 COo+Vo_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -436.35767860; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 CO2o+Vo_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -445.06801572; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 TS1_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -444.40374319; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Cu-CeO2 Co_on_2Cu-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -436.93241045; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 TS2_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:11:19) complex | Geometry optimization | DFT | - | -431.94355671; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Zn-CeO2 CO2o+Vo_on_2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -443.39754879; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Ni-CeO2 COo+Vo_on_2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -441.93143820; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Rh-CeO2 CO2o+Vo_on_2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -451.70576008; eV | |||
| 6-Nov-2023 | /CO2RR_on_2Ni-CeO2 Co_on_2Ni-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -441.04684191; eV |
Results 21-30 of 75 (Search time: 0.001 seconds).
Discover
Calculation type
- 47 Geometry optimization
- 28 N/A
Method
- 75 DFT