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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Ru/0001 2214-1112+1101 | 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 2313-2213 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -261.58988052; eV | |||
 | 25-Apr-2024 | /Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.58947469; eV | |||
 | 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S H-2FF-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -350.26483740; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S FFH-FF-Ag-3S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -350.00309955; eV | |||
 | 6-Sep-2024 | /PBE/PMo P00Mo06O21-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.89895087; Eh | |||
 | 25-Jun-2024 | /Intermediates/Au/100 C4H8O2_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -227.03237486; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C8H6O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -348.86938305; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C8H10_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -357.64993752; eV |
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- 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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