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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 on_ce-o2-rotated | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -583.62426890; eV | |||
 | 7-Mar-2023 | /110/nd/pris/adsorbates on_ce-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -590.04959407; eV | |||
 | 7-Mar-2023 | /110/nd/pris/adsorbates on_ce-n2o-n-hse_sp | Geiger, Julian | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-only | N/A | DFT | - | -701.22355997; eV | |||
 | 7-Mar-2023 | /110/nd/pris/adsorbates on_ce-o2 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -583.62426890; eV | |||
 | 7-Mar-2023 | /110/nd/pris/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 | - | -698.92915440; eV | |||
 | 7-Mar-2023 | /110/nd/pris/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 | - | -695.23636357; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.05809443; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuHCO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -565.27762192; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.22117370; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -534.03872664; eV |
Results 28371-28380 of 101944 (Search time: 0.017 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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