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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -336.00823127; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -335.25307428; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -331.87083166; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -319.12837341; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-H | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -306.09759230; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-5-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -123.92077774; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-OCHCH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -178.53835332; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-OCHCH2-COH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -179.70216001; eV | |||
 | 28-May-2022 | /CuAg Cu(100)-3x3-Ag-3-OCHCH2-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -176.62946016; eV | |||
 | 28-May-2022 | /CuAg Cu(111)-3x3-Ag-3-OH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -138.35304185; eV |
Results 101-110 of 2449 (Search time: 0.002 seconds).
Discover
Subject
- 2019 Electrochemical CO₂ reduction
- 1495 Alkali cation
- 1326 Gold
- 1325 Cation
- 1325 Water molecules
- 1309 Ab initio calculations
- 1309 Ab initio molecular dynamics
- 1065 Bivalent cation
- 1065 Electrochemical H₂O reduction
- 1065 Hubbard
- next >
Method
- 2449 DFT