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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_P_SACs/M_sq_C4P0_C5P1/Ru_sq_C4P0_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.13688099; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P0_C5P1/Zn_sq_C4P0_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.07131996; eV | |||
 | 5-Feb-2024 | /Profiles/ZnZrOx m-ZnZrOx-i05 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -472.38949298; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au24Agk_SH-SH_H | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₄ZrOx-configurations Cu₂-Zn₄ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1740.60277240; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₄ZrOx-configurations Cu₂-Zn₄ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1740.60224546; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx vdW-H₂-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -473.60674845; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx vdW-CO₂-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -490.17174131; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx vdW-CO-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.06451502; eV | |||
 | 2-May-2023 | /Adsorptions/Pd H₂-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -323.80960822; eV |
Results 28431-28440 of 101953 (Search time: 0.014 seconds).
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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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