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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | Ti_Int1_OCH3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int2_2O | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_TS1_OCH3 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int2 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int1 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_Int0 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ti_TS1 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - | |||
 | 13-Apr-2023 | /redCO2 Cu(111)-3AD-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -173.87393903; eV | |||
 | 13-Apr-2023 | /hydride-formation Pd(111)-(3x3)-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -229.06269230; eV | |||
 | 13-Apr-2023 | /redCO2 Cu(111)-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -164.08080875; eV |
Results 29651-29660 of 101953 (Search time: 0.018 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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