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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Oct-2025 | /SD_Co/001/adsorption/OH SD_Co_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -439.44153115; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/CO SD_Co_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -444.72049445; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/CO SD_Co_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -444.82830454; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/OH SD_Co_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -439.70644443; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/OH SD_Co_3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -439.94044430; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/OH SD_Co_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -439.97536352; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/CO SD_Co_3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -444.62883082; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/OH SD_Co_4 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -439.61703570; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ni Ni-C7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -500.99901637; eV | |||
| 13-Oct-2025 | /Cu/100/NEB/CO+H_surf_CHO neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -269.94865125; eV |
Results 98021-98030 of 98587 (Search time: 0.06 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
- next >