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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.80325435; eV | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ru/0001 ru-26Z2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -481.55005313; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-4a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -245.47608507; eV | |||
 | 4-Jan-2023 | CuCl-keto4-C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1978.77978122; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.66250759; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations CO-Zn₅Cu₈-conf11 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.67690369; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf20 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.85219046; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/CO₂-Zn₅Cu₈-configurations CO₂-Zn₅Cu₈-conf19 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -237.84333751; eV | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/H₂-Zn₅Cu₈-configurations H₂-Zn₅Cu₈-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -221.80675553; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c2_36/Pt_S_din6_as_c2_36 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.41810482; eV |
Results 28081-28090 of 103542 (Search time: 0.017 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 >