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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_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_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 | |||
| 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_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_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 | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H8_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -343.24338263; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 C4H10S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -475.47342952; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 H2S_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Co/0001 HS_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
Results 82351-82360 of 104124 (Search time: 0.053 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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