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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Feb-2023 | /M_P_din6_as_c3_124/Os_P_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.66486433; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_123/Au_P_din6_as_c3_123 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.77846006; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_124/Au_P_din6_as_c3_124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.56768118; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c3_123/Rh_P_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.84436933; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Rh_P_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.63205533; eV | |||
 | 20-Mar-2024 | A_N_N | Garay Ruiz, Diego | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.5355923; Eh | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_02/Cd_Fe_N_din6_s_c2_02 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.86894937; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c2_02/Cd_Fe_N_din6_s_c2_02 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -608.88991572; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_35/Zn_P_din6_as_c2_35 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.15963842; eV | |||
| 17-Feb-2023 | /M_P_din6_as_c2_36/Ag_P_din6_as_c2_36 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.08394563; eV |
Results 45761-45770 of 104079 (Search time: 0.029 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 >