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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2025 | /MD 0K_1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1759.56313311; eV | |||
| 14-Feb-2025 | /MD 1K | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1749.94801279; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_23 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.34430853; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_20 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.56487191; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_30 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.55266764; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_27 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.49348845; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_21 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.42430232; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_26 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.23797585; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_31 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.56743264; eV | |||
| 14-Feb-2025 | /coverages/CO_ML/smaller_unit_cell/7_13_ML h_35_25_51_18_32_22 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -292.43666269; 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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