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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_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -248.21310970; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 H2S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1212-1112 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Cu/111 1312-1211 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-OH_B-OH_B-2 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-OH_B-5 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Coadsorption Cu100-OH_B-OH_B-6 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_111 disp_111 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60810954; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.56579829; eV | |||
 | 5-Sep-2023 | /Adsorptions/Cu₂-Zn₅ZrOx-b/H₂-Cu₂-Zn₅ZrOx-b-configurations H₂-Cu₂-Zn₅ZrOx-b-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1727.32452432; 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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