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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Feb-2024 | /FASnX3/FASnI3/Tetragonal_P4bm PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -233.14119569; eV | |||
 | 29-Nov-2021 | /Lattice-incorporations/Surface Ir-2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1098.06094136; eV | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/ir/111 ir-8a03-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -519.57596001; eV | |||
 | 6-Jun-2021 | /redCO2 Pd(111)-In-surf-H-fcc-2PdIn | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.57862466; eV | |||
 | 6-Jun-2021 | /surfaces InPd2(100) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -105.91089109; eV | |||
 | 6-Jun-2021 | /surfaces In(010) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -58.27137731; eV | |||
 | 6-Jun-2021 | /surfaces Pd(110) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -232.38052325; eV | |||
 | 6-Jun-2021 | /surfaces In(111) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -55.39222471; eV | |||
 | 6-Jun-2021 | /surfaces Pd(100) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -154.94445064; eV | |||
 | 6-Jun-2021 | /surfaces In(100) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -58.27076742; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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