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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /MainMechanism/Common ROOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common ROH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1781-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1403.47959743; eV | |||
 | 22-Dec-2021 | /BindingMode/Hf in_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.11129639; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.15225453; Eh | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-MeOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common O2SMe2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Common ONMe3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common OSMe2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-28_34 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -859.75628483; 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
- 3932 Copper
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