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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Mar-2017 | fragsTa | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 26-Oct-2017 | /Path_b 2b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.17158947; Eh | |||
 | 26-Oct-2017 | /Organic_path_b 1b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.05331892; Eh | |||
 | 26-Oct-2017 | /Organic_path_b 1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.04401733; Eh | |||
 | 26-Oct-2017 | /Organic_path_b 2b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15845512; Eh | |||
 | 26-Oct-2017 | /Path_b TSb_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.12750256; Eh | |||
 | 26-Oct-2017 | /Organic_path_a 1a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | - | |||
 | 8-May-2017 | Ru-35201 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -376.78538730; eV | |||
 | 28-Nov-2017 | ol-RuOs-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -446.63673305; eV | |||
 | 14-Jun-2017 | NiO-v-2 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -380.59168994; eV |
Results 8211-8220 of 103542 (Search time: 0.006 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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