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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-May-2024 | /H-adsorption H-mpg-C₃N₄ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 31-May-2024 | /Surfaces PdNP-mpg-C₃N₄ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 10-Sep-2024 | Pt_NH3_2_1S_hcl | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2017.69395236; eV | |||
 | 6-Sep-2024 | /M06L/Mo H4O2 | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0_C5P2/Ag_tr_C4P0_C5P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.95163183; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Zn_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.06623633; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P1/Ru_tr_C4P1_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -650.09097376; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N1/Co_sq_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.71497090; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4X0_C5X0/Zn_sq_C4X0_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.69057940; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N0_C5N1/Pd_sq_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.78054945; eV |
Results 1471-1480 of 100136 (Search time: 0.005 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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