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_Fe/001/adsorption/CH2 SD_Fe_4 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.66300492; eV | |||
| 13-Oct-2025 | /SD_Fe/001/adsorption/CH2 SD_Fe_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.47420472; eV | |||
| 13-Oct-2025 | /SD_Fe/001/adsorption/CH2 SD_Fe_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.41012421; eV | |||
| 13-Oct-2025 | /SD_Fe/001/adsorption/CO SD_Fe_3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.23664759; eV | |||
| 13-Oct-2025 | /SD_Fe/001/adsorption/CO SD_Fe_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.34440008; eV | |||
| 13-Oct-2025 | /SD_Fe/001/adsorption/CO SD_Fe_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -460.47247666; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -428.55746596; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ni Ni-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -500.20176813; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C3-C4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -758.41425999; eV | |||
 | 15-Sep-2025 | /Heptane-cleavage/Heptane-cleavage-flat-surfaces/Ru Ru-C1-C6-TS | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -755.51521187; eV |
Results 98541-98550 of 98563 (Search time: 0.068 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 >