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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ru/0001 CO_2 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Ni/111 S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S1/Ir_sq_C4S0_C5S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.04036584; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Rh_tr_C4N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.94345550; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Co_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.04927431; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N1/Ru_tr_C4N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -637.71782007; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4X0/Ag_tr_C4X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.68867479; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Ir_Fe_N_din6_s_c2_01 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.10144414; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Fe_Fe_N_din6_s_c2_01 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -616.46476413; eV | |||
 | 7-Mar-2023 | /100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-002 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.29634779; eV |
Results 47181-47190 of 104079 (Search time: 0.029 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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