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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 20-Jul-2017 | /surfaces In2O3(111)_adIn2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.51646865; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.51308774; eV | ||||
| 8-May-2017 | Pt-5-30 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -313.84799650; eV | ||||
| 8-May-2017 | Pt-5-38 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -314.09307258; eV | ||||
| 8-May-2017 | Pt-2313 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -318.22971735; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_2xOvac4 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.65524927; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_2xOvac5 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1079.58939486; eV | ||||
| 20-Jul-2017 | /C2H2_to_C4H4 111_Ovac_2xC2H2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1136.40784120; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_adIn7 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1098.25552361; eV | ||||
| 20-Jul-2017 | /C2H2_to_C4H4 111_Ovac_C4H4 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1137.26456176; 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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