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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /Reaction_pathways Cu111_Cl-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -148.31793601; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_3216/Pt_S_din6_as_c4_3216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.89858434; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_3456/Co_S_din6_as_c4_3456 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.90516073; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu111-COH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -147.21079360; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd CO-In₆O₇-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -577.48004564; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu110-CO2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -125.10621755; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_3456/Au_S_din6_as_c4_3456 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.65054366; eV | |||
 | 2-May-2023 | /Adsorptions/In₈O₁₀-Pd/CO-In₈O₁₀-Pd-configurations CO-In₈O₁₀-Pd-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -602.26286121; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu110-COCHO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -137.27438035; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_3216/Pd_S_din6_as_c4_3216 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.45125710; eV |
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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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