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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Feb-2023 | /M_S_din6_s_c2_01/Pd_S_din6_s_c2_01 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -587.14386944; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/110 C2H6N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -549.53751942; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_b_2/Rh_N_din4_x2_c2_b_2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.15989581; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Fe_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.04752446; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Co_N_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.48862033; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Rh_N_din4_x2_c2_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.12750410; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Ni_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.37691389; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_d/Ag_N_din4_x2_c2_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.70054126; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_c/Ni_N_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.68541222; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c2_c/Rh_N_din4_x2_c2_c rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -626.07965794; eV |
Results 39151-39160 of 104592 (Search time: 0.026 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
- 3954 Copper
- next >