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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 2415-2315 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Ag/111 2512-2414 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-20vac | 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-10vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -915.37821266; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-49N7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -203.27842388; eV | |||
 | 1-Jun-2024 | /Interfaces/r-TiO₂-M/r-TiO₂-Pd r-TiO₂-Pd-5vac | 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-Pd r-TiO₂-Pd-3vac | 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-Pd r-TiO₂-Pd-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-Pd r-TiO₂-Pd-6vac | 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-Pd r-TiO₂-Pd-4vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
Results 78231-78240 of 104126 (Search time: 0.051 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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