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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Apr-2026 | MoS2_H-capping | Hosseini, Farzaneh; Bo, Carles; Solé Daura, Albert | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -816.920068; eV | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2415-2313 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 2214-2111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 25-Apr-2024 | /Ag/110/no_cation/H_ sol_vs37_on | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Geometry optimization | DFT | - | -187.14658968; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c4_0134/Zn_Fe_N_din6_s_c4_0134 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.03714693; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Au_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.00570307; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ag_Fe_N_din6_s_c5 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.80249483; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ag_Fe_N_din6_s_c5 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.80732514; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Au_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -610.00594448; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c5/Ag_Fe_N_din6_s_c5 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.80247516; eV |
Results 73051-73060 of 104128 (Search time: 0.043 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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