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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.80288811; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx CO-H-Cu₂-Zn₅ZrOx-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1740.00597518; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P1/Os_sq_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.38540950; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P1/Pt_sq_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.57810538; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i06a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.32591004; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx U-surf-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -400.34609350; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i01 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -433.96205727; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -465.18514449; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Ag_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.72240140; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Ag_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.72186497; eV |
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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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