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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o42 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.01712185; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o43 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.02211225; eV | |||
 | 3-Mar-2022 | b110_surf-pris-geo_opt-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -713.23437961; eV | |||
 | 10-Jul-2022 | /solvation sol-on-Cu(100)-p(3x3)-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -349.47247857; eV | |||
 | 10-Jul-2022 | /solvation sol-on-Cu(100)-p(3x3)-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -347.65516723; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o43 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -737.70993098; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -737.63388635; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-pt_ads-xps-o44 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -734.81589150; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.47643019; eV | |||
 | 3-Mar-2022 | b110_surf-pris-pt_ads-xps-o44 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.50826724; eV |
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Subject
- 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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