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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine so2-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.48978742; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-zno | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -236.65572553; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1963.08561319; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -825.43131152; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1469.38341061; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -781.29441593; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -935.97457460; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -299.84703530; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1554.76063984; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-het-a-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1169.83374837; eV |
Results 97701-97710 of 103542 (Search time: 0.056 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 >