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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu2-Zn5ZrOx-configurations Cu₂-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1719.48480044; eV | |||
 | 5-Sep-2023 | /Cu-ZnZrOx/Cu-Zn5ZrOx-configurations Cu-Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1716.15427454; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ni_Fe_N_din6_s_c3_012 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.23106060; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ni_Fe_N_din6_s_c3_012 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | - | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_035 disp_035 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61853362; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_248 disp_248 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.62552060; eV | |||
 | 4-Jul-2024 | A1T-freq | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82170291; Eh | |||
 | 4-Jul-2024 | A1T | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; UFF | DUMMY MIXED | -5632.82170288; Eh | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H7NO2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.91639023; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H10O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -477.37263746; eV |
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- 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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