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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-22vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -564.36186710; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-Pd In₂O₃-Pd-21vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -571.36884812; eV | |||
 | 5-Feb-2024 | /Adsorptions/ZnZrOx vdW-surf-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -466.74588591; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Ir_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.19053287; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cu_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.40544144; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Au_tr_C4P2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.54374418; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P2/Cd_tr_C4P2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.26918845; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P0/Zn_tr_C4P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -620.64649457; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu(111) vdW-HCOO-Cu | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex | N/A | DFT | - | -276.80835998; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-CuOCHO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -392.54205300; eV |
Results 47461-47470 of 104079 (Search time: 0.028 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 >