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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | 32-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.50585382; eV | |||
 | 1-Mar-2022 | 30-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.54906809; eV | |||
 | 1-Mar-2022 | 35-36 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.75034386; eV | |||
 | 1-Mar-2022 | Reference | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.91086350; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C3H8N2_9 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -311.08367186; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/100 C4H10N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -328.44048290; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-12 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -420.82728734; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-13 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -421.04651265; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-14 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -421.04717012; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/c-ZnZrOx-2vac/Zn-subsurf-c-ZnZrOx-2vac m2-c-ZnZrOx-vac2-s-15 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -421.04644730; eV |
Results 60661-60670 of 104157 (Search time: 0.039 seconds).
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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
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