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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-4vac | 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-9vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 26-Aug-2024 | geom43_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0224746; Eh | |||
| 26-Aug-2024 | geom43_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4644631; Eh | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Pt r-TiO₂-Pt-13vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -836.47711157; eV | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Pt r-TiO₂-Pt-21vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -762.74903428; eV | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-0vac | 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-1vac | 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-Pt r-TiO₂-Pt-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-Pt r-TiO₂-Pt-25vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | - |
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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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