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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-EMIM-CO2CH3-EMIM-adsorption(+H) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -246.64252052; eV | |||
 | 25-Jun-2024 | /Intermediates/Ir/100 H2O_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_013/Ni_Fe_N_din6_s_c3_013 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.80562796; eV | |||
| 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ru_Fe_C_din6_s_c6 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.26719502; eV | |||
| 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ru_Fe_C_din6_s_c6 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.29163179; eV | |||
| 16-Jul-2024 | /M_Fe_C_din6_s_c6/Ru_Fe_C_din6_s_c6 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.26716732; eV | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-297-OCHCH3-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.41982381; eV | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-288-OCHCH3-C12 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1914.01560093; eV | |||
 | 27-Mar-2024 | /isotope-exchange frq-OD-Cu-297-OCHCH2-C13 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -1910.74639953; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C3H6O3_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -237.72004288; eV |
Results 53161-53170 of 104124 (Search time: 0.036 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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