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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Aug-2018 | /ni3p1_ni2p/c2h2 2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.04917825; eV | |||
 | 23-Aug-2018 | /ni111/ch3 4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -208.38368346; eV | |||
 | 23-Aug-2018 | /ni111/h fcc | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -192.06537273; eV | |||
 | 23-Aug-2018 | /slabs/slabs ni3p1 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -635.41428921; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 2_12_106 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.98869192; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 1_2_88 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.59265228; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 2_12_89 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -842.44418207; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni3p2 3_6_102 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.77606219; eV | |||
 | 23-Aug-2018 | /slabs/islanding/ni5p4 2_12_137 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -841.70070533; eV | |||
 | 23-Aug-2018 | /slabs/segregation/ni3p1 layer3_P_108_Ni_38 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.91068388; eV |
Results 181-190 of 314 (Search time: 0.001 seconds).