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. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain0_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -286.08338107; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 4_COCO_from_COCOK | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -311.67128977; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 5_OH-H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.21162659; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 4_CO+CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -313.07333461; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 4_COCOH | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -315.35082585; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_0 5_H2O | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.46265259; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 1_CO2 | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -304.42596509; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 3_CHO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -299.65654420; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 0_H | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -284.99530422; eV | ||||
31-May-2022 | /Cu-CO2_111/Cu-CO2_111_strain1_5 2_CO | Yin, Jun | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Single point | DFT | - | -296.77690835; eV |
Results 781-790 of 4288 (Search time: 0.002 seconds).
Discover
Subject
- 298 Pt
- 252 DFT
- 200 CeO2
- 192 Nanoparticles
- 170 ceria
- 161 Carbocations
- 161 Lewis acids
- 140 CO
- 128 alloys
- 128 dft
- next >