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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/H₂-Cu-Zn₄ZrOx-configurations H₂-Cu-Zn₄ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.27205938; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO-Cu-Zn₄ZrOx-configurations CO-Cu-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1753.64522881; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i03b | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1751.93748707; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1752.47174840; eV | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1752.25743773; eV | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_H-CO_L-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_H-CO_L-1 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/CH₃O-Cu-Zn₄ZrOx-b-configurations CH₃O-Cu-Zn₄ZrOx-b-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1768.60662913; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/CH₃O-Cu-Zn₄ZrOx-b-configurations CH₃O-Cu-Zn₄ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1767.67121609; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CO-Cu-Zn₄ZrOx-configurations CO-Cu-Zn₄ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1753.37288524; eV |
Results 54771-54780 of 104126 (Search time: 0.033 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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