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 | /Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Nd3+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -395.94792377; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Ba2+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -396.11471648; eV | |||
 | 28-May-2022 | /Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Cs+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -398.22257478; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.07408903; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -377.85540324; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -359.80162325; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.85624108; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -375.92632517; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -376.91880843; eV | |||
 | 28-May-2022 | /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO-CH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -372.65458374; eV |
Results 51-60 of 2449 (Search time: 0.001 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