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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /N_carbons/tr_C4N1_C5N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.79453281; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C4N2_C5N0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.58375147; eV | |||
 | 31-Jul-2023 | /N_carbons/sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.45577756; eV | |||
 | 31-Jul-2023 | /N_carbons/tr_C4N1_C5N1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -650.59660709; eV | |||
 | 31-Jul-2023 | /N_carbons/tr_C4N1_C5N1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -650.58980149; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c1/Ru_Fe_N_din6_s_c1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.72099562; eV | |||
 | 31-Jul-2023 | /P_carbons/tr_C4P0_C5P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.37377008; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au23Cu2ks_SH-SH_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.07273451; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf10c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1774.86498208; 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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