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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-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 | - | -1422.86596931; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-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 | - | -1423.11086744; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-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 | - | -1423.36943154; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2981-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.52405543; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2990-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.26153224; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2982-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.41613502; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-K-CO2-t-5950-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1401.32019100; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2983-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.17333994; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2991-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.26670516; eV | ||||
28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-t-1941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1404.04973697; eV |
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- 1325 Cation
- 1325 Explicit solvation
- 1325 Gold
- 1308 Ab initio calculations
- 1308 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
- 1065 Hydrogen evolution
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- 1325 DFT