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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N1/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.32304434; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N3/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -661.13497956; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N5/bader bader | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.83477544; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N5/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -660.89025483; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_oo/fe_n3c1_1_oo_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -661.18820002; eV | |||
 | 26-Nov-2024 | /fe_n3c1_o2/fe_n3c1_1/fe_n3c1_1_ts1/fe_n3c1_1_ts1_N3/sc sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -660.97806855; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/4_1/NEB/COOH+H2O_e_CO neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.06566163; eV | |||
| 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/COOH+H2O_e_CO freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -260.29617335; eV | |||
| 19-Nov-2024 | /Ag/cluster_calcs/Ba/5_H2O/5_6000 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.85959193; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/K/5_H2O 5_7300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.12731860; 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
- 3859 Copper
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