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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 8-May-2017 | Pt-2-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -332.23367278; eV | ||||
| 8-May-2017 | Pt-6-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -315.77108591; eV | ||||
| 20-Jul-2017 | /C2H2_activation 111_Ovac_C2H2_phys | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1111.23630657; eV | ||||
| 20-Jul-2017 | /C2H2_activation 111_Ovac_C2H2_chem | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1112.48798172; eV | ||||
| 20-Jul-2017 | /surfaces In2O3(111)_Ovac1 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1087.24742402; eV | ||||
| 20-Jul-2017 | /C2H2_activation 111_C2H2_chem | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1119.24729808; eV | ||||
| 20-Jul-2017 | /C2H2_activation 111_C2H2_phys | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1117.99139020; eV | ||||
| 20-Jul-2017 | /H2_activation 111_adIn_InH-OH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1105.44752190; eV | ||||
| 20-Jul-2017 | /H2_activation 111_adIn_2xOH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1106.73826407; eV | ||||
| 20-Jul-2017 | /H2_activation 111_Ovac_InH-OH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1095.66768709; eV |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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