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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2022 | /O-Cl_stability Cu86O18Cl2-01 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -408.66210609; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu211-COCOO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.28652050; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O38Cl2-06 | Ibáñez-Alé, Enric | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -525.75989971; eV | |||
 | 11-Nov-2022 | /O-Cl_stability Cu80O40 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -533.96773694; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_6124/Zn_S_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.02702535; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Rh_S_din6_as_c4_6124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.82092627; eV | |||
 | 4-Sep-2023 | m062xSP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) SDD GENECP | -1139.5072684; Eh | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1_C5S0/Cu_tr_C4S1_C5S0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -648.13992655; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O22H1Cl1-02-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -439.39388287; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O20Cl2-04-C | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -417.60406045; eV |
Results 36631-36640 of 104583 (Search time: 0.025 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 >