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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Sep-2024 | TcO4-1H_NMR | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization NMR | OPBE | - | -54.088459; eV | |||
 | 1-Feb-2025 | /Profiles/CoNi-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-CoNi-Ce₃SmO₇-5O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 1-Feb-2025 | /Profiles/CoNi-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-CoNi-Ce₃SmO₇-6O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /metal-SDC-interface/Ni-Ce₃SmO₇ Ni-Ce₃SmO₇-conf-CoNi-b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -770.21284485; eV | |||
 | 1-Feb-2025 | /Profiles/CoNi-Ce₃SmO₇/O-coverage/CO-O-O-coverage CO-O-CoNi-Ce₃SmO₇-O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /metal-SDC-interface/Ni-Ce₃SmO₇ Ni-Ce₃SmO₇-conf-CoNi | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /Slabs/Islanding/CoNi(001) CoNi(001)-2-Ni-CO | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /Slabs/Islanding/CoNi(111) CoNi(111)-4-Ni | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 2-Oct-2024 | /Slabs/Islanding/CoNi(111) CoNi(111)-1-Co | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 17-Sep-2024 | Tc4O4H2O16_opt | Buils, Jordi | AMS; 2021.101; r94406 | Geometry optimization | OPBE | - | -222.222135; 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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