Search
Add filters:
Use filters to refine the search results.
Item hits:
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-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 | ||||
16-Feb-2021 | /CO2-adsorption CO₂-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 | - | -1424.63882079; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-ref-au-H2O-CO2-t-2903-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1402.00084696; eV |
Results 71-80 of 1309 (Search time: 0.002 seconds).
Discover
Subject
- 1309 Ab initio calculations
- 1309 Explicit solvation
- 1309 Gold
- 1308 Cation
- 1308 Water molecules
- 1065 Alkali cation
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
- 1065 Hydrogen evolution
- next >
Method
- 1309 DFT