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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /Au144_clusters/Au144 Au143Cuk_SH-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-3xN6-4.26_04 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.51010173; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Surface m-ZnZrOx-surf_s4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.17134487; eV | |||
 | 30-Nov-2022 | /Lattice-incorporations/Surface m-ZnZrOx-surf_s3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.53604691; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.89_22 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.79792228; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-7.81_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.55658995; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.18_19 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.79497169; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Ni-4xN6-8.00_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.73762834; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-4.26_03 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1977.00928443; eV | |||
 | 30-Jun-2023 | Pd-3xN6-Pd-3xN6-4.91_06 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1976.88138175; 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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