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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-May-2016 | /full_capsule_optimisations C90_AASB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -88.89612694; Eh | |||
 | 10-May-2016 | /full_capsule_optimisations C90_ABAB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -88.91908123; Eh | |||
 | 10-May-2016 | /full_capsule_optimisations C84_SBSB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -86.95682022; Eh | |||
 | 10-May-2016 | /single_point_half_capsules C60_AASB_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_AASB_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_ABAB_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_ABSA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_ABSA_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_ABAB_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C60_AASA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - |
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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
- 3954 Copper
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