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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2024 | /ZnZrOx/Zn₃ZrOx-configurations Zn₃ZrOx-conf1a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1754.22421805; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Ni_tr_C4S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -629.22115095; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Fe_tr_C4S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.24624137; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Pd_tr_C4S1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.70647151; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Ag_tr_C4S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.71776103; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C4S1/Cd_tr_C4S1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -624.38922787; eV | |||
 | 14-Jun-2024 | /Au25_clusters/Au25_react Au23Cu2ks_SR-SH_CO | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -519.19359438; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf5c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1774.82436904; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf9a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.70928271; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf2c | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.06602876; eV |
Results 30231-30240 of 101953 (Search time: 0.019 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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