Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | 111-3x3-Au-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -651.63520411; eV | |||
 | 1-Mar-2022 | 111-3x3-Co-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -654.88288299; eV | |||
 | 1-Mar-2022 | 111-3x3-Cu-3O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -653.58659100; eV | |||
 | 1-Mar-2022 | 110-2x2-Ir-2O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -580.63494996; eV | |||
 | 1-Mar-2022 | 111-3x3-Pd-3O | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -654.00521413; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C8H6O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -429.21664796; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx/Alternative_path t-ZnZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.39391005; eV | |||
 | 30-Nov-2022 | /Profiles/t-ZnZrOx/Alternative_path t-ZnZrOx-i03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.57589543; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-r07b08a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.27218796; eV | |||
 | 30-Nov-2022 | /Profiles/m-ZnZrOx m-ZnZrOx-r07a07b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -463.75295437; eV |
Results 60741-60750 of 104157 (Search time: 0.036 seconds).
Discover
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
- next >