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Collection hits:
| Collection Name |
|---|
| cation-effect-niooh |
| ATLAS_active_learning |
| ATLAS_active_learning |
| Au-chiral-induction |
| Au-CO2RR |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jun-2026 | Au_bulk | D'Anania, Olga | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -15.48188871; eV | |||
| 3-Jun-2026 | /References H₂ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.76664407; eV | |||
| 19-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_OTMS (2ad) ts2rop | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -2829.00880694; Eh | |||
| 19-May-2026 | /References CO2 | D'Anania, Olga | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.96391418; eV | |||
| 3-Jun-2026 | /Cu_ablation_tests/Cu_initial_database Cu-alpha-relaxed-initial | Sanz, Pol; Li, Lulu; Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -16.95320988; eV |
Results 103481-103490 of 103542 (Search time: 0.054 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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