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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/nd/sac_ads/mos3 adsorbates-on_ce-hno-o-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -707.15197928; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 only_sac-xps | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -687.41810971; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_ce-nh3-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -709.53643428; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos3 adsorbates-on_ce-hno-n-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -706.83500560; eV | |||
 | 7-Mar-2023 | /110/nd/sac_ads/mos2 adsorbates-on_mn-no-n-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -702.56265415; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.75934249; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-C2O4-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -559.62966298; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.37567028; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 adsorbates-on_vac-no-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -869.78693025; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 adsorbates-on_mn-no-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -868.79677245; eV |
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Subject
- 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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