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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/pris/adsorbates initial_mn-adsorbed-via_ase-000 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -579.00111218; eV | |||
 | 7-Mar-2023 | /100_4o/nd/pris/initial_mn adsorbed-manual | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -862.79972365; eV | |||
 | 7-Mar-2023 | /100_4o/nd/sac_ads/mos3 only_sac-bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -862.70222199; eV | |||
 | 7-Mar-2023 | /100_4o/nd/sac_ads/mos3 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 | - | - | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -382.75358340; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.37767016; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.57207335; eV | |||
 | 15-Feb-2022 | /intermediates Cu(711)-1x6-C2O4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -383.68420337; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 adsorbates-on_mn-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -872.67423261; eV | |||
 | 7-Mar-2023 | /100_4o/surf_vac/neighboring/mos3 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 | - | -868.69265315; eV |
Results 29581-29590 of 101953 (Search time: 0.05 seconds).
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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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