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 | /Reaction_pathways Cu211_Cl-COCOO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.08590978; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c4_6124/Ni_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 | - | -614.76063442; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Pd_S_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.70405149; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Au_S_din6_as_c4_6124 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -610.63313511; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6124/Co_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 | - | -615.62885644; eV | |||
 | 2-May-2023 | /Adsorptions/In₆O₇-Pd/CO₂-In₆O₇-Pd-configurations CO₂-In₆O₇-Pd-conf6 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -583.69113860; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu80O20Cl2-04-COH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -428.28435569; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu111_Cl-CH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -143.76253757; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu111-COCOO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -166.70111811; eV | |||
 | 11-Nov-2022 | /Reaction_pathways Cu110-CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -118.95939045; eV |
Results 36641-36650 of 104583 (Search time: 0.027 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 >