Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Cu/111 2202-2101 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₃ZrOx-configurations Cu₂-Zn₃ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1761.39060733; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₃ZrOx-configurations Cu₂-Zn₃ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1760.10429678; eV | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-OH_L | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H10O_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -357.33156489; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C4H8O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.25544400; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C3H6O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.99988129; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C4H8O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.00736885; eV | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1122+0000-1011+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1021+0000-1011+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - |
Results 54811-54820 of 104126 (Search time: 0.034 seconds).
Discover
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
- next >