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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-4a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.47691145; eV | |||
 | 7-Jun-2024 | /Benchmark_adcluster_sites 2-5A-on100-adcluster_fixed-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 7-Jun-2024 | /Benchmark_adcluster_sites 1-6A-on111-fixed-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf22 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.83907603; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.80346410; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.66025081; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.77551156; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_36/Pd_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.43096120; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c2_36/Pd_S_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -603.65482879; eV | |||
 | 4-Jan-2023 | Cu-epo2-monodentate-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2041.59921925; eV |
Results 31191-31200 of 103569 (Search time: 0.02 seconds).
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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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