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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Nov-2022 | /Profiles/c-ZnZrOx c-ZnZrOx-i07a_2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.67999466; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx t-ZnZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.57711816; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_12/Pd_Fe_N_din6_s_c2_12 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.32889714; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_12/Os_Fe_N_din6_s_c2_12 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.26189162; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-5.68_08 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1977.97594168; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-5.11_07 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.06979938; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2_14 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.55156269; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/110 C4H10N2_16 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -504.30410832; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C3H8N2_8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -565.97139549; eV | |||
 | 25-Jun-2024 | /Intermediates/Au/110 C3H7NO_5 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -288.06047147; 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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