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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-CO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -354.18309106; eV | |||
 | 1-Mar-2023 | /TransitionState_Calculations/h2w2o8_ts2 h2w2o8_ts2 | Petrus, Enric | ADF; 2019 | Transition state | PBE | TZP | -3.61176910; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Rh_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.44811454; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Co_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.99350703; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ir_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.94256577; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Ir_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.94256577; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Cu_sq_C5X0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -645.02632919; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5X0/Os_sq_C5X0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.25682118; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25-charged Au23Ag2s_00-c_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | - | |||
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_209 disp_209 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.60876351; eV |
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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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