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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Mar-2017 | NR-fragsNb_Region1 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 29-Mar-2017 | NR-fragsNb_Region2 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 29-Mar-2017 | NR-fragsNb | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 26-Oct-2017 | /Path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.15992143; Eh | |||
 | 26-Oct-2017 | /Organic_path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.14947249; Eh | |||
 | 26-Oct-2017 | /Organic_path_b TSb | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02593799; Eh | |||
 | 8-May-2017 | Ru-31107 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -354.76968998; eV | |||
 | 14-Jun-2017 | NiO-v-3 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -381.61395543; eV | |||
 | 14-Jun-2017 | NiO-3 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -390.72633663; eV | |||
 | 14-Jun-2017 | NiO-2 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -389.68339593; eV |
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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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