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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Dec-2021 | /redCO2 SnO2(110)-Sn(100)-AS-1-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1082.74824907; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-3-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1128.28442615; eV | ||||
10-Dec-2021 | /redCO2 SnO(001)-Sn(100)-AS-1-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1140.70554879; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1869.94569701; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1870.54099237; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-COCO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1872.06230658; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1867.76015812; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-HCO3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.80590790; eV | ||||
10-Jul-2022 | /solvation sol-off-OD-Cu-261-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1864.41643643; eV | ||||
10-Jul-2022 | /solvation sol-on-OD-Cu-261-COCOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1868.54852869; eV |
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Subject
- 2102 Hubbard
- 2019 Explicit solvation
- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
- 1390 Cation
- 1326 Gold
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
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Method
- 4109 DFT