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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2025 | /References/r2SCAN_D3 co | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:48:42) gamma-only | Single point | DFT | - | -16.47500762; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Fe_N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -627.11621541; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Co_N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.51233247; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Au_N_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.32904594; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Cu_N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -621.87142921; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Cd_N_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.28697466; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Au_N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.93320610; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Co_N_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.88721475; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Cd_N_din4_x2_c4_d rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -619.25104145; eV | |||
| 10-Nov-2022 | /M_N_din4_x2_c4_d/Pd_N_din4_x2_c4_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.19762021; eV |
Results 42751-42760 of 103542 (Search time: 0.024 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 >