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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jul-2024 | /M_Fe_N_din6_s_c0/Au_Fe_N_din6_s_c0 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.17389474; eV | |||
| 16-Jul-2024 | /M_Fe_N_din6_s_c0/Au_Fe_N_din6_s_c0 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.06457434; eV | |||
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_B-CO_B-1-fs | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 14-Jun-2024 | /Reactivity Cu100_0_50ML-COHCOOH | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
| 19-Mar-2026 | /VMo V02Mo05O23-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.79469381; Eh | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-BMIM-5FF-BMIM+H+CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -338.80098499; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C3H7NO_4 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -344.26490775; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C4H8O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.22818759; eV | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-BMIM-5FF-BMIM+ | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -318.73109520; eV | |||
 | 26-Mar-2024 | /redCO2 Ag(111)-(3x3)-BMIM-5FF-BMIM | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -317.58867785; eV |
Results 53781-53790 of 104126 (Search time: 0.039 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 >