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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Ag/111 2214-2111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/amidines/zn/0001 zn-4aZ8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -144.32857137; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-49N8-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.00704426; eV | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-25vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-22vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-21vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-23vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-24vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-20vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 19-Mar-2026 | /AsMoW As01Mo06W03O34-3H-iso-138673 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.31760546; Eh |
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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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