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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsTaW As01Ta01W02O13-2H-iso-0 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -5.50137815; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/hollow_M5c-Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.57385118; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/hollow_M5c-Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.72644332; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/hollow_M5c-Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.58656539; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/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 | - | -1138.73512749; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1137.68872859; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.56548106; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Propan-2-one/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 | - | -1138.72917952; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta05W07O40-0H-iso-23950453 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.74374181; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta05W04O31-0H-iso-163440 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -13.74443466; Eh |
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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
- 3954 Copper
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