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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_L-CO_B-1-fs | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-EMIM-SO3CF3-EMIM+H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -248.20283202; eV | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-EMIM-SO3CF3-EMIM | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -250.14055830; eV | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-EMIM-SO3CF3-EMIM+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -251.65589893; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu₂-Zn₆ZrOx-configurations Cu₂-Zn₆ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1700.31576855; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₅ZrOx-3Ovac-configurations Zn₅ZrOx-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1723.25882111; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₄ZrOx-configurations Zn₄ZrOx-conf4c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1734.34411388; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amines/Propan-2-amine/bridge_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1150.96737610; eV | |||
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_B-CO_B-2-ts | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /Profiles/Cu₂-Zn₅ZrOx Cu₂-Zn₅ZrOx-i08a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1752.55556529; 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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