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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2022 | /redCO2 OD-Cu-287-HCOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1905.48917539; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-287-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1909.64443750; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-287-HCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1902.11348717; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-287-CO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1905.25789982; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-287-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1890.08548860; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_85/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.06231620; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_85/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -258.59293366; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/slab rh_4 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -235.87014399; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/i112101 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.86345449; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/COOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.18765051; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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