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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Li-CO2-t-5944-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.67743695; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2995-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.17183618; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2994-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1401.88827099; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2987-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.72790943; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Na-CO2-t-5912-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1400.05828408; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Na-CO2-t-5914-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1400.53099457; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-Na-CO2-t-5913-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1400.30400637; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2988-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.28681129; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2989-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.18186364; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2901-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.31308672; eV |
Results 21-30 of 244 (Search time: 0.002 seconds).
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Subject
- 244 Ab initio calculations
- 244 Electrochemical CO₂ reduction
- 244 Explicit solvation
- 244 Gold
- 243 Cation
- 243 Water molecules
- 1 Cations
Program name
- 244 vasp
Calculation type
Method
- 244 DFT