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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Jul-2022 | /redCO2 OD-Cu-255-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1892.63755389; eV | |||
 | 11-Jul-2022 | /redCO2 OD-Cu-255-O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1881.71720639; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1889.27026458; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-HCOOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1905.20586897; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-HCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1901.76106197; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1885.83588799; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-277-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1890.17589174; eV | |||
 | 8-Jan-2025 | /Heptane-cleavage/RuNi-b RuNi-b-C7-2H-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1534.01550886; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-288-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1910.63814584; eV | |||
 | 10-Jul-2022 | /redCO2 OD-Cu-297-CO-top | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1890.24264891; eV |
Results 1781-1790 of 100136 (Search time: 0.004 seconds).
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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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