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| 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 h2o-ads-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -789.13327484; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1235.20654359; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -986.26944894; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-bao | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -394.07144717; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-ads-sro | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -402.12942319; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-sio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -944.39139457; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-geo2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -789.14150955; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-sno2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -763.29817054; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-tio2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -986.26183776; eV | |||
| 29-Sep-2025 | /Optimizations/PBE_D3_U/Pristine h2o-dis-zro2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1235.24525572; eV |
Results 98741-98750 of 103542 (Search time: 0.059 seconds).
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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
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