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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/Co/0001 2214-2101+0111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /BP86/V V08O24-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V07O21-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V09O27-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 8-May-2024 | /CoWO4/CWO_Ecut_conv CWO_ecut350 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -99.79207762; eV | |||
 | 6-Sep-2024 | /PBE/W W12O42-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -18.33332906; Eh | |||
 | 6-Sep-2024 | /PBE/V V01O04-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.85678304; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2223-2112+0111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /BP86/V V05O14-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W05O17-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - |
Results 74901-74910 of 104126 (Search time: 0.044 seconds).
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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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