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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.46458964; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.48354452; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.60881429; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-OCHO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -365.43541631; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Au_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -644.37746507; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ag_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -643.01241486; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c2_01/Pt_Fe_N_din6_s_c2_01 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.80871444; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-HCO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -372.64997736; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-HCO3-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -372.62335812; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-H-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -341.98222202; eV |
Results 28571-28580 of 101953 (Search time: 0.019 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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