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 co2-iro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -877.31763010; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-mgo | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -406.38457715; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-cao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.96070057; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -411.76765102; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -404.05743288; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_028 disp_028 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.61944406; eV | |||
| 20-Jun-2025 | /Mn_proj/Molecules/MnO4_2/scan/phonopy/disp_040 disp_040 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -180.63152295; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -951.87232647; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -796.70900793; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine co2-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -771.12153015; eV |
Results 96901-96910 of 103542 (Search time: 0.071 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 >