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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Ru_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.17472568; eV | |||
 | 2-May-2023 | /Slab-models Pd(111)-p4x4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -315.76216810; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Agk_SH-00_CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -499.46791847; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-1vac r-TiO₂-vac-DMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2024.19176624; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-prist r-TiO₂-pristine-HMMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2039.59318969; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-DMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1244.63369137; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-prist r-TiO₂-pristine-DFF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2029.98164805; eV | |||
 | 1-May-2023 | /Adsorptions/a-TiO₂-1vac a-TiO₂-1vac-MF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1244.82107220; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-prist r-TiO₂-pristine-HMF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2037.47384596; eV | |||
 | 1-May-2023 | /Adsorptions/r-TiO₂-1vac r-TiO₂-vac-MF | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -2023.63716749; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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