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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_16 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.33223090; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.39216234; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_22 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.59428025; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_25 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.78447768; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_18 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.69470272; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_4 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.87099581; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/5_9_ML 13_b_23_5_23 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -204.83369429; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo09O38-19H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo18O65-16H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo18O65-17H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - |
Results 4341-4350 of 101953 (Search time: 0.006 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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