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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuOCHO-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -392.96800942; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Ir_sq_C5N2_s2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -649.58579244; eV | |||
 | 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Fe_P_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.06903585; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Au_P_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.22580959; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Os_P_din4_x2_c2_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -618.24569285; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Zn_P_din4_x2_c2_a_v2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.52150943; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Cu_P_din4_x2_c2_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -608.81195713; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c1_b/Pd_P_din4_x2_c1_b rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -607.02319103; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Os_P_din4_x2_c2_a rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.67383216; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Ir_P_din4_x2_c2_a_v2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.29708186; eV |
Results 27591-27600 of 101944 (Search time: 0.065 seconds).
Discover
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
- next >