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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2025 | /MD 2K_OH | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1918.43330167; eV | |||
| 13-Feb-2025 | /MD 2K_OH | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1918.43330167; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo36O128-34H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T125 Mo36O128-33H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_46 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.36439392; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_38 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.41169774; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_33 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.28371067; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_44 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.36114784; eV | |||
| 14-Feb-2025 | /coverages/CO_ML 14_32_ML | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -790.21485668; eV | |||
| 14-Feb-2025 | /coverages/CO_ML 12_32_ML | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -759.07279177; eV |
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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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