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. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/TS2 TS2_Opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -167.91435392; eV | ||||
25-Feb-2021 | /Mechanisms/NaCN_Ads NaCN_Adsorption | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -169.10704566; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CH2N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -172.91828566; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CH2N_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -176.95912056; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.23054535; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -173.67897310; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -177.45096507; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.26781476; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.29568957; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.53000901; eV |
Results 201-210 of 2461 (Search time: 0.002 seconds).
Discover
Subject
- 298 Pt
- 235 DFT
- 200 CeO2
- 188 Nanoparticles
- 170 ceria
- 140 CO
- 128 alloys
- 128 dft
- 128 global optimization
- 128 monte carlo
- next >