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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Os_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.21129316; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Fe_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -655.05980906; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Ni_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.70230644; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Ir_tr_C4P1_C5P0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.97255815; eV | |||
 | 31-Jul-2023 | /M_P_SACs/M_tr_C4P1_C5P0/Pd_tr_C4P1_C5P0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -652.01517461; eV | |||
 | 7-Mar-2024 | SP_A18b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) LANL2DZ GENECP | -516.515455; Eh | |||
 | 1-May-2023 | /Slab-models Ni(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -347.56706706; eV | |||
 | 1-May-2023 | /Slab-models Au(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -226.95724575; eV | |||
 | 1-May-2023 | /Bulks Ni-bulk | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -23.48464698; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H8O3_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.33634405; eV |
Results 49831-49840 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 >