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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /110/surf_vac/neighboring/mos2 adsorbates-on_vac-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -587.70997878; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-no-fill_vac-rotated | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -581.06489256; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/2vacs adsorbates-on_ce-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -571.17884010; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-no-fill_vac-horizontal-2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.32690702; eV | |||
 | 7-Mar-2023 | /110/surf_vac/neighboring/mos2 adsorbates-on_vac-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -592.78572698; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/adsorbates on_ce-2vacs-no-o-ver | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -587.67807056; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/2vacs adsorbates-on_ce-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -580.55332680; eV | |||
 | 7-Mar-2023 | /110/surf_vac/pris/2vacs adsorbates-on_vac-nh3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -580.66802174; eV | |||
 | 7-Mar-2023 | /110/surf_vac/neighboring/mos2 xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -680.69954495; eV | |||
 | 7-Mar-2023 | /110/surf_vac/metal_coord/mos3 adsorbates-on_ce-hno-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -593.31339308; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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