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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/In₆O₇-InPd₂ CO₂-In₆O₇-InPd₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -530.81425228; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-i04c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -492.16076623; eV | |||
 | 5-Feb-2024 | /Profiles/ZrO₂ ZrO₂-i09 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -485.20349736; eV | |||
 | 13-Oct-2025 | /Pd/100/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -355.58254156; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.81680714; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.81599866; eV | |||
 | 2-May-2023 | /Adsorptions/InPd₂/CO₂-InPd₂-configurations CO₂-InPd₂-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -464.81956158; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx U-H₂-Cu₂Zn₅ZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1596.47149428; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu₂-Zn₅ZrOx H₂-H-Cu₂-Zn₅ZrOx-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1731.85574956; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P0/Au_sq_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.33067167; eV |
Results 28421-28430 of 101953 (Search time: 0.014 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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