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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /Ti(0001)/CxHyO2-3/Acetic-acid config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -409.76915079; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Propan-2-one config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -418.24950364; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Methoxymethane config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -408.68393115; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Propan-2-ol config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -426.68139214; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Acetaldehyde config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.44321737; eV | |||
 | 23-Jul-2025 | /Ti(0001)/Imines/Propan-2-imine config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -424.66325922; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Formaldehyde config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -387.77751043; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO/Ethanol config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -409.94384154; eV | |||
 | 23-Jul-2025 | /Ti(0001)/CxHyO2-3/Formic-acid config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -392.56696846; eV | |||
 | 23-Jul-2025 | /Ti(0001)/Amines/Trimethylamine config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.59306913; eV |
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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
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