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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | 4T-red-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1841.13990283; eV | |||
 | 5-May-2020 | 6L-red-CO3-site-9 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1852.27821292; eV | |||
 | 5-May-2020 | 6L-red-CO3-site-10 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1852.53925249; eV | |||
 | 5-May-2020 | 6L-red-CO3-site-11 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1852.64465485; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-CH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -156.11257232; eV | |||
 | 5-May-2020 | 6L-red-CO3-site-12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1851.95281519; eV | |||
 | 5-May-2020 | 4R-red-CO3-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1865.62451305; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -412.17845473; eV | |||
 | 5-May-2020 | 4R-red-COOH-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1868.40935682; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -404.35774834; eV |
Results 671-680 of 5325 (Search time: 0.002 seconds).
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Subject
- 4163 Electrochemical CO₂ reduction
- 2449 Explicit solvation
- 2127 Hubbard
- 1782 Copper
- 1646 Heterogeneous catalysis
- 1604 Alkali cation
- 1511 Bader analysis
- 1390 Cation
- 1378 Ab initio molecular dynamics
- 1353 Ab initio calculations
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Date issued
- 1 2020
Method
- 5324 DFT