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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Oct-2025 | /Fe/100/NEB/CO+H2O_e_COH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -724.25204682; eV | |||
| 13-Oct-2025 | /Ni/100/NEB/CO+H2O_e_COH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -463.17257279; eV | |||
| 13-Oct-2025 | /Co/100/NEB/CO+H2O_e_COH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -573.84842389; eV | |||
| 13-Oct-2025 | /Ni/100/NEB/CO+CO_COCO_K neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -478.27438756; eV | |||
| 13-Oct-2025 | /Co/100/NEB/CO+CO_COCO_K neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -588.79825021; eV | |||
| 13-Oct-2025 | /Fe/100/NEB/H2O_e_H neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -707.14417794; eV | |||
| 13-Oct-2025 | /Fe/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 | - | -651.31796643; eV | |||
| 13-Oct-2025 | /Ni/100/NEB/CH+CH2_CHCH2 neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -398.31171675; eV | |||
| 13-Oct-2025 | /Ni/100/NEB/CO+CO_COCO neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -396.57377442; eV | |||
| 13-Oct-2025 | /SD_Co/001/adsorption/CO 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 | - | -444.35342429; eV |
Results 98011-98020 of 98587 (Search time: 0.052 seconds).
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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
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