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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/slab lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -415.58166450; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2O freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -458.62611804; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -438.39820325; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001_2/0/i221101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -428.52937715; eV | |||
| 14-May-2025 | /Ni_F_Ni_1/111_001_2/0/i251101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -440.35139116; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Ni_Fe_N_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.50376432; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Au_Fe_N_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -630.84284116; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Cd_Fe_N_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.71793422; eV | |||
| 16-Jul-2024 | /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_a/Os_Fe_N_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.42316103; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_6125/Au_Fe_N_din6_as_c4_6125 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.86835510; 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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