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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1201-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1400.01815612; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1861-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.45293185; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1961-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1399.16659997; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Al-t-1061-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1393.05982216; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1421-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1399.58631395; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1041-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1399.04201285; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1581-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1399.53150443; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1661-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1400.14055271; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-t-1841-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1399.53866706; eV | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1781-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1397.09710647; eV |
Results 1971-1980 of 3200 (Search time: 0.003 seconds).
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Subject
- 2102 Hubbard
- 1914 Explicit solvation
- 1405 Bader analysis
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Alkali cation
- 1065 Bivalent cation
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- 3200 DFT