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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 adsorbates-on_mn-hno-o | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -878.59544167; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 only_sac-bader | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -860.21292263; eV | |||
 | 7-Mar-2023 | /100/nd/sac_ads/mos2 only_sac | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -861.60426162; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Pd_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.22705379; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Fe_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -635.43224054; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Cd_sq_C5P4 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.27322898; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Cd_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.55079710; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Cu_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.51055808; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C5P4/Ag_sq_C5P4 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.98689723; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C5P1/Zn_tr_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.67794526; eV |
Results 29611-29620 of 101953 (Search time: 0.026 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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