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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuC2O4-1-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.26178109; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuC2O4-1-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.37724258; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2CuC2O4-1-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -604.26989761; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2OH-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -550.88569881; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-Cu2OH-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -550.72980046; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuCO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -562.01738855; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuOH-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -556.26708917; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuCO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.87085504; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuH-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -548.61379832; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-CuCO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -561.84285686; eV |
Results 1921-1930 of 4163 (Search time: 0.002 seconds).
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Subject
- 2102 Hubbard
- 2019 Explicit solvation
- 1745 Copper
- 1645 Heterogeneous catalysis
- 1510 Bader analysis
- 1390 Cation
- 1353 Ab initio calculations
- 1353 Ab initio molecular dynamics
- 1326 Gold
- 1325 Water molecules
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Method
- 4163 DFT