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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-nh | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -873.32569595; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Au_tr_C4N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.63919550; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Pd_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.85013299; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -883.15103870; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -873.28332442; eV | |||
 | 7-Mar-2023 | /100/nd/pris/surface hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -1005.13075835; eV | |||
 | 22-Jan-2024 | Pd-et3N | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2026.38824259; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N3/Co_tr_C4N3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.29971515; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-n | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -883.40575616; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -868.72337335; 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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