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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt+3O_(28) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | DFT | - | -856.22310356; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt03O | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | DFT | - | -856.11419688; eV | |||
 | 27-Feb-2018 | B2pin2 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -507.994161667; Eh | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,34) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.32755703; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(29,30) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.15681442; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,35) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -855.62499696; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,36) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.21901754; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(29,31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.58375078; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,31) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -855.87805172; eV | |||
 | 23-Jul-2018 | /Single-atom_Pt_CeO2/Pt-3O Pt++3O_(28,33) | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.25761323; eV |
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- 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
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