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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/Ni/100 C9H7N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -364.33612436; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2321-1211+1111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group3S/pt/111 pt-48S2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -354.93616313; eV | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/slab move | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.52483573; eV | |||
 | 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S FFH-FFH-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -353.49864821; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S FA-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -354.44055080; eV | |||
 | 6-Sep-2024 | /PBE/PMo P00Mo03O09-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.50722286; Eh | |||
 | 25-Jun-2024 | /Intermediates/Au/100 CH2O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -184.33096220; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2511-2412 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2213-2112 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - |
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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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