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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H10O_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.76155646; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C3H8S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.24759638; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CH₃O-Cu₂-Zn₅ZrOx-configurations CH₃O-Cu₂-Zn₅ZrOx-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.67233051; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CH₃O-Cu₂-Zn₅ZrOx-configurations CH₃O-Cu₂-Zn₅ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1752.08432689; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CH₃O-Cu₂-Zn₅ZrOx-configurations CH₃O-Cu₂-Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1751.76618595; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx/CH₃O-Cu₂-Zn₅ZrOx-configurations CH₃O-Cu₂-Zn₅ZrOx-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1752.55556529; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/CO₂-Cu₂-Zn₅ZrOx-b-configurations CO₂-Cu₂-Zn₅ZrOx-b-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1743.46849007; eV | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 CH3O | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-CO_B-5 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 4-Jul-2024 | SP_A5 | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B3LYP; UFF | 6-311+G(D,P) LANL2DZ DUMMY MIXED | 0.0591104; Eh |
Results 55681-55690 of 104126 (Search time: 0.043 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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