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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2016 | positivemodel_HCO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | positivemodel_D | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_D | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 17-Oct-2017 | /Adsorption/ni/3x3/co t | Li, Qiang | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -211.72440100; eV | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_5_S=25_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_2_S=55_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_7_S=5_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_2_S=55_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | TZP; DZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_1_S=55_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - |
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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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