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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_30_33_35-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.86534774; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_30_32_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.64611474; eV | ||||
| 3-Mar-2022 | high_index-311b-pt_ads-1x1 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.62370475; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_30_31_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -850.54942745; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_28_32_33-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -851.02260206; eV | ||||
| 4-Aug-2022 | /Sampling Pt-4O-surfvac-3ce3-pos_29_33_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.81227216; eV | ||||
| 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_31_35-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -844.74787176; eV | ||||
| 4-Aug-2022 | /Sampling pris-2O-surfvac-2ce3-pos_30_33-k3x3 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -843.96643309; eV | ||||
| 3-Mar-2022 | np_on_111-peroxo-4O_100-pt_ads | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -4291.72533722; eV | ||||
| 3-Mar-2022 | np_on_111-peroxo-4O_100-geo_opt | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -4284.07655281; eV |
Results 23201-23210 of 101944 (Search time: 0.012 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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