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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Os/10m10 H2N_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Fe/100 CH | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.79696844; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf1 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.64661867; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf4 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1737.31260703; eV | |||
 | 5-Feb-2024 | /Cu-ZnZrOx/Cu-Zn₄ZrOx-configurations Cu-Zn₄ZrOx-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1736.85598433; eV | |||
 | 14-Jun-2024 | /NEBs Cu100_0_00ML-CO_B-CO_B-1-is | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H9NO_13 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -252.00371299; eV | |||
 | 25-Jun-2024 | /Intermediates/Pt/100 C4H9NO_8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -360.98383204; eV | |||
 | 25-Jun-2024 | /Intermediates/Rh/100 C3H7N_3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -388.11442980; eV |
Results 53761-53770 of 104126 (Search time: 0.032 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 >