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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₄-Zn₅ZrOx Cu₄-Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1726.05049467; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₄-Zn₅ZrOx Cu₄-Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1726.68800279; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₄-Zn₅ZrOx Cu₄-Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1726.05918737; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₃-Zn₅ZrOx Cu₃-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1721.87533181; eV | |||
 | 16-Jul-2024 | /M_Fe_C_din6_s_c6/Au_Fe_C_din6_s_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.23770929; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ru_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 | - | - | |||
 | 4-Jul-2024 | SP_TSA2T | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | 6-311+G(D,P) LANL2DZ DUMMY MIXED | 0.4012799; Eh | |||
 | 4-Jul-2024 | SP_TSA2S | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | 6-311+G(D,P) LANL2DZ DUMMY MIXED | 0.4222172; Eh | |||
 | 4-Jul-2024 | SP_h2o | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -76.4583743; Eh | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C2H4O2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -442.81586593; 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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