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 h2-hom-b-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -933.95490280; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -978.90092117; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1224.84927231; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2-hom-b-in2o3 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1127.54437731; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-m-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.94187235; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-c-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -834.35655943; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-t-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1477.34099140; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -944.34696291; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-ceo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -308.65904995; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-b-tio2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1563.77345943; eV |
Results 99481-99490 of 103542 (Search time: 0.052 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 >