Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o52 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.82776936; eV | |||
 | 12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.23076036; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o51 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.82777615; eV | |||
 | 12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.93585611; eV | |||
 | 12-Mar-2022 | b110_surf-peroxo-cov_075-pt_ads-xps-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -733.08000524; eV | |||
 | 3-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o50 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -729.79847547; eV | |||
 | 12-Mar-2022 | b110_surf-peroxo-cov_100-geo_opt-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -731.66733311; eV | |||
 | 6-Feb-2025 | /FASnI3_P4bm OPT | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -226.83585224; eV | |||
| 6-Feb-2025 | /FASnI3_P4_mbm HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -135.27370369; eV | |||
 | 3-Mar-2022 | c100_surf-peroxo-cov_050_diag-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.83248025; eV |
Results 62571-62580 of 104471 (Search time: 0.036 seconds).
Discover
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
- next >