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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -453.42166286; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/slab sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -415.58165824; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CH2 lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -449.83670505; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/CH3CO_CO+CH3 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -450.73080640; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i221101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.32877087; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001_2/0/i240101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -428.51867769; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHOH lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -459.09808971; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -464.62009204; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CH2 lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -448.49958452; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/NEB/COCHCH3_CO+CHCH3 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -464.33514019; eV |
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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
- 3760 Copper
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