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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/Zn₂ZrOx-configurations Zn₂ZrOx-conf12a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1774.71215254; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf1d | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1775.74949008; eV | |||
 | 5-Feb-2024 | /ZnZrOx/Zn₂ZrOx-configurations Zn₂ZrOx-conf2a | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1776.16929830; eV | |||
 | 13-Oct-2025 | /Pd/100/adsorption/COCO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -387.07537208; eV | |||
 | 31-Jul-2023 | /P_carbons/sq_C4P2_C5P1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.73070026; eV | |||
 | 31-Jul-2023 | /P_carbons/sq_C4P2_C5P1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.37990035; eV | |||
 | 31-Jul-2023 | /S_carbons/sq_C5S3 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -625.54425158; eV | |||
 | 31-Jul-2023 | /P_carbons/sq_C4P1_C5P1_d dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -611.09120086; eV | |||
 | 31-Jul-2023 | /P_carbons/sq_C4P2_C5P1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -609.73100309; eV | |||
 | 31-Jul-2023 | /S_carbons/sq_C5S2_s2 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -630.98301835; eV |
Results 28941-28950 of 101953 (Search time: 0.02 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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