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_S_SACs/M_tr_C5S2/Ag_tr_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -642.00342481; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Fe_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.04406862; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S3/Zn_tr_C5S3 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -636.19600304; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Cd_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.55611711; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Os_tr_C5S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.70211800; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S0/Zn_tr_C4S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.72929378; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Ru_tr_C4S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.99420499; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Os_tr_C4S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -634.62524974; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Zn_tr_C4S2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.47215733; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S2/Ru_tr_C4S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.86067725; eV |
Results 69051-69060 of 104508 (Search time: 0.038 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 >