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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/group3N/cu/111 cu-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.53921903; eV | |||
 | 8-Jan-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage 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 | - | - | |||
 | 8-Jan-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage 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 | - | - | |||
 | 8-Jan-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage CO₂-Ni-Ce₃SmO₇-2O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 8-Jan-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage 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 | - | - | |||
 | 8-Jan-2025 | /Profiles/Ni-Ce₃SmO₇/O-coverage CO-O-Ni-Ce₃SmO₇-O | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ir/111 ir-13N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -436.57486319; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/os/0001 os-4411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -576.58252853; eV | |||
 | 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBE-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -34.53081420; eV | |||
 | 21-Jan-2025 | OI_Click6a_ISOMERA | Aragay, Gemma | TURBOMOLE; 7.0 | Geometry optimization | DFT | def-SV(P) | -6699.262921710; Eh |
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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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