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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | CoWO4 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -98.05232494; eV | |||
 | 4-Jan-2023 | CuCl-epo2-monodentate-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2044.56945017; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/H₂-Cu-Zn₄ZrOx-b-configurations H₂-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 | - | -1744.18092962; eV | |||
 | 6-Sep-2023 | /Adsorptions/Cu-Zn₄ZrOx-b/H₂-Cu-Zn₄ZrOx-b-configurations H₂-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 | - | -1744.16521804; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO₂-Cu₂-Zn₅ZrOx-configurations CO₂-Cu₂-Zn₅ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.10115800; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO₂-Cu₂-Zn₅ZrOx-configurations CO₂-Cu₂-Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.82662628; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO₂-Cu₂-Zn₅ZrOx-configurations CO₂-Cu₂-Zn₅ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1744.29591585; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CO₂-Cu₂-Zn₅ZrOx-configurations CO₂-Cu₂-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1743.78608318; eV | |||
 | 18-Jun-2024 | /Transition_states/Pd/111 1312-1211 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 7-Jun-2024 | /Benchmark_adcluster_sites 1-6A-on111-ensemble_fixed-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - |
Results 29291-29300 of 103542 (Search time: 0.017 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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