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 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-tio2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1296.09851327; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1904.99468533; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-iro2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -2704.24454274; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-ruo2 | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1655.60123255; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-bao | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -1212.47094526; eV | |||
| 29-Sep-2025 | /Single-points/r2SCAN-111kp/Ovac_surface h2o-ads-sro | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -867.86868085; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-het-a-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1544.93785611; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-het-a-a-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1159.98108612; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-het-a-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1951.83119249; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Ovac_subsurface h2-het-a-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -924.60791929; eV |
Results 100341-100350 of 103542 (Search time: 0.058 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 >