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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1-Mar-2022 | Co-4O-600K_10ps_1fs-13 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -382.17848980; eV | ||||
| 1-Mar-2022 | 111-3x3-Cu-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -652.66884086; eV | ||||
| 1-Mar-2022 | 111-3x3-Ir-3O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -655.68328502; eV | ||||
| 1-Mar-2022 | 111-3x3-Pd-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -654.06461857; eV | ||||
| 1-Mar-2022 | 110-2x2-Rh-4O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -579.10066066; eV | ||||
| 1-Mar-2022 | 111-3x3-Ag-3O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -652.39057475; eV | ||||
| 1-Mar-2022 | Rh-4O-600K_10ps_1fs-14 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -381.55133543; eV | ||||
| 1-Mar-2022 | Rh-4O-600K_10ps_1fs-17 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -380.79341491; eV | ||||
| 1-Mar-2022 | Rh-4O-600K_10ps_1fs-20 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -381.98861625; eV | ||||
| 1-Mar-2022 | 111-3x3-Ni-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -654.13740735; eV |
Results 60731-60740 of 104157 (Search time: 0.04 seconds).
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- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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