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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/CxHy/Prop-1-yne/hollow_M5c-Oip config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1122.04363103; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHy/Prop-1-yne/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 | - | -1121.66291542; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHy/Prop-1-yne/bridge_Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1121.49737481; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHy/Prop-1-yne/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 | - | -1121.52808129; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHy/Prop-1-yne/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 | - | -1121.54508038; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta04W08O40-0H-iso-25647124 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.60140834; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta05W06O39-0H-iso-23975778 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.28748840; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta04W05O34-0H-iso-204556 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.93535045; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta04W05O31-0H-iso-204961 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -13.60400065; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Acetamide/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 | - | -1134.90446208; eV |
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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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