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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ag_Fe_C_din6_s_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.69700212; eV | |||
 | 25-Jun-2024 | /Intermediates/Os/0001 C2H4 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Au/111 CH4O | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1312-1201+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | - | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₅ZrOx-OH Cu₂-Zn₅ZrOx-conf1-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.31124521; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₅ZrOx-OH Cu₂-Zn₅ZrOx-conf4-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1735.94492989; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₅ZrOx-OH Cu₂-Zn₅ZrOx-conf5-OH | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.52500871; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₄-Zn₅ZrOx Cu₄-Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1725.48221145; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₄-Zn₅ZrOx Cu₄-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1725.49807368; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_142 disp_142 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61750496; eV |
Results 54841-54850 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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