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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 10-Sep-2026 | /Cu_100/planar/OH_bridge/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -394.35975036; eV | |||
![]() | 10-Sep-2026 | /Cu_100/cation+4OH/Cs+3_H2O_ Cs+3_H2O_ | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -473.67653369; eV | |||
![]() | 10-Sep-2026 | /Cu_100/reconstructed/OH_fcc_2 OH_fcc_2 | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -393.24147777; eV | |||
![]() | 10-Sep-2026 | /Cu_100/cation+4OH/Cs+3_H2O_/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -473.67653547; eV | |||
![]() | 10-Sep-2026 | /Cu_100/reconstructed/OH_top_i/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -393.17536154; eV | |||
![]() | 10-Sep-2026 | /Cu_111/reconstructed/OH_hcp_2/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -329.30857127; eV | |||
![]() | 10-Sep-2026 | /Cu_100/planar/4Cu_adatom 4Cu_adatom | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -398.88938086; eV | |||
![]() | 10-Sep-2026 | /Cu_100/cation+4OH cation+4OH | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -426.63839402; eV | |||
![]() | 10-Sep-2026 | /Cu_111/planar/OH_hcp/freq freq | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -331.12769501; eV | |||
![]() | 10-Sep-2026 | /Cu_100/planar/alone alone | DÃaz López, EstefanÃa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -383.46456204; eV |
Results 104391-104400 of 104408 (Search time: 0.061 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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