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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_sq_C5S1/Cd_sq_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.54843788; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S1/Co_sq_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.60151775; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S1/Ag_sq_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -638.15122242; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S1/Ir_sq_C5S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.90167821; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/m-ZrO₂ m-ZrOx-vac-ss-3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.21946921; eV | |||
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-8.00_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.14441806; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Ru-4xN6-7.41_15 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.15729866; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Pt-4xN6-3.55_01 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1966.24493450; eV | |||
 | 1-Jul-2023 | pristine-3xN6-Ru-4xN6-7.20_14 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1968.17336835; eV | |||
 | 1-Jul-2023 | pristine-3xN6-pristine-4xN6-6.77_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1958.32421867; eV |
Results 41631-41640 of 103529 (Search time: 0.023 seconds).
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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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