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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/Zn₅Cu₈/CH₃O-Zn₅Cu₈-configurations CH₃O-Zn₅Cu₈-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.56103061; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CH₃O-Zn₅Cu₈-configurations CH₃O-Zn₅Cu₈-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.55196504; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.57106033; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.81238149; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-HCOO-path Cu-r05a06 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -259.60517428; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-HCOO-path Cu-r0304a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.58492969; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-CO-path Cu-r04b04 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -252.25650018; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-HCOO-path Cu-i04a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.39851399; eV | |||
 | 5-Feb-2024 | /Profiles/Cu/Cu-HCOO-path Cu-i03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.08179541; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx/CH₃O-Cu-Zn₄ZrOx-configurations CH₃O-Cu-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1768.73232535; eV |
Results 53741-53750 of 104126 (Search time: 0.037 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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