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_din4_x2_c2_b/Fe_P_din4_x2_c2_b rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.37945930; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a/Pt_P_din4_x2_c2_a rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.79172960; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Pt_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 | - | -648.50074397; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Pd_sq_C5N2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -647.50895843; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Ni_sq_C5N2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.50074598; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C5N2_s2/Pt_sq_C5N2_s2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.92855912; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Au_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 | - | -609.71789521; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Ru_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 | - | -616.88916743; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_a_v2/Pd_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 | - | -613.73141590; eV | |||
| 17-Feb-2023 | /M_P_din4_x2_c2_b/Co_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 | - | -612.12285847; eV |
Results 49361-49370 of 104124 (Search time: 0.033 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 >