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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/PMo P00Mo02O07-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 1-Feb-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-Ni-Ce₃SmO₇-6O | 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/Ni-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-Ni-Ce₃SmO₇-4O | 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/Ni-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-Ni-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/Ni-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-Ni-Ce₃SmO₇-3O | 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/Ni-Ce₃SmO₇/O-coverage/M-CO2-O-coverage M-CO₂-Ni-Ce₃SmO₇-O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C4H10N2_10 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -237.76107753; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C3H7NO2_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.56330510; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H9NO_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -208.59138705; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C4H4S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -293.81541111; 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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