Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Ru_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.59661952; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Ni_sq_C4P1_C5P1_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.42084274; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_d/Zn_sq_C4P1_C5P1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -614.51937370; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Ru_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.47898931; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S1_C5S0/Zn_sq_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.74443590; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Cd_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.65690563; eV | |||
 | 19-Mar-2026 | /PW P01W06O22-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.35731496; Eh | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Au_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.05635701; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Au_sq_C4P1_C5P1_s rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.41500551; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_sq_C4P1_C5P1_s/Co_sq_C4P1_C5P1_s rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.01829627; eV |
Results 51801-51810 of 104124 (Search time: 0.03 seconds).
Discover
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
- next >