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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /solvation sol-off-OD-Cu-261-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1849.94242194; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/c-ZrO₂ c-ZrOx-vac-ss-1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.74498495; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZrO₂-slab/c-ZrO₂ c-ZrOx-vac-s-4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -441.65575342; eV | |||
 | 1-Mar-2022 | Cu-4O-600K_10ps_1fs-04 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -378.63849333; eV | |||
 | 1-Mar-2022 | Cu-4O-600K_10ps_1fs-03 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -378.41984516; eV | |||
 | 1-Mar-2022 | Ru-4O-2Ce3-29_32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.56066705; eV | |||
 | 1-Mar-2022 | Ru-4O-1Ce3-32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.76628900; eV | |||
 | 30-Jun-2023 | Pd-4xN6-Pd-4xN6-5.64_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1962.77408829; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C8H6O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -429.31944513; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-2vac/Zn-surf-t-ZnZrOx-2vac m2a-t-ZnZrOx-vac2-ss-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -421.73394162; 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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