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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/amides/pd/111 pd-37X4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.41260573; eV | |||
 | 16-Jan-2026 | /BM_dataset/polyurethanes/ag mol16 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -494.62122612; eV | |||
 | 19-Mar-2026 | /VMo V01Mo12O40-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.39736614; Eh | |||
| 19-Mar-2026 | /W W05O16-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -6.86659771; Eh | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1723.97762220; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-4Ovac-configurations Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1718.94486294; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf2c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1733.20654747; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf3b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1733.40214128; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf2d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1734.20206304; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf3a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1734.38622717; eV |
Results 53701-53710 of 104126 (Search time: 0.032 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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