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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/W W06O20-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Ta H6O3 | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 2-Sep-2025 | /Reaction_Pathway_on_the_Catalyst_Pd-pyPPC Ph_Ph_B-OH-3 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1182.29638532; eV | |||
 | 19-Mar-2026 | /AsMoW As02Mo01W04O23-2H-iso-18 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.44410828; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo02W07O34-0H-iso-480 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.46812646; Eh | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo08O35-15H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo03O09-2H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/PMo P00Mo03O10-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo01O06-8H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo01O06-6H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - |
Results 83821-83830 of 104124 (Search time: 0.056 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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