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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /RuO2(110)/CxHy/Ethane/top_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -939.82451346; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Methane/top_M5c config_5 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -923.57303760; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Propane/hollow_M5c-Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -956.80032946; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Propane/hollow_M5c-Oip config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -956.93358450; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Prop-1-yne/top_M5c config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.14321519; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Prop-1-yne/top_M5c config_4 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -939.98643376; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Prop-1-yne/top_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -939.14190480; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Prop-1-yne/top_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -939.20100056; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Propane/bridge_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -956.35251137; eV | |||
 | 23-Jul-2025 | /RuO2(110)/CxHy/Propane/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -956.89976239; eV |
Results 94041-94050 of 95920 (Search time: 0.059 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
- next >