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. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuH-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -382.75358340; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.57207335; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -368.37767016; eV | ||||
15-Feb-2022 | /intermediates Cu(111)-6x6-2CuC2O4-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -613.28284556; eV | ||||
15-Feb-2022 | /intermediates Cu(711)-1x6-C2O4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -383.68420337; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -296.01277434; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-2H-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.94516609; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(711)-1x4-CuOH-2-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -262.91114502; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-CuOH-1-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -151.84291540; eV | ||||
17-Jul-2022 | /benchmark-solvation Cu(111)-3x3-2CuCO3-3-H2O | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -198.75688115; eV |
Results 3351-3360 of 3470 (Search time: 0.005 seconds).
Discover
Subject
- 1914 Heterogeneous catalysis
- 1745 Electrochemical CO₂ reduction
- 1062 Electrochemistry
- 989 Nickel
- 964 Ruthenium
- 952 C-C coupling
- 949 Electric field
- 924 Adsorption
- 924 Biomass
- 924 Cadmium
- next >