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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /CuAg Ag(711)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -123.62517960; eV | |||
 | 3-May-2020 | dimer_2pyr_spinorbit | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | u2o4_2oh_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | uo2_2no3_2h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 3-May-2020 | hno3 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m7-m-ZnZrOx-vac-s-14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -431.59277123; eV | |||
 | 5-May-2020 | 6L-red-2-CO-site-27 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1859.28098931; eV | |||
 | 31-Jan-2020 | Fe-t | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1903.81001373; eV | |||
 | 3-May-2020 | monomer_2pyr_spinorbit | Petrus, Enric | ADF; 2016 | Single point | SAOP | TZP | - | |||
 | 3-May-2020 | 3_u2o3oh_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - |
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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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