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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 2401-2302 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /M06L/PMo P01Mo09O34-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/PMo P00Mo02O07-0H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /PBE/W W06O20-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -8.67219182; Eh | |||
 | 6-Sep-2024 | /PBE/W W05O17-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -7.42489847; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo01O04-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo H5O2 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2211-2111 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 23-Jul-2024 | /Ni_110 Ni-COOH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -463.44234157; eV | |||
 | 23-Jul-2024 | /Ni_110 Ni-COH | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.67714057; eV |
Results 74351-74360 of 104126 (Search time: 0.045 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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