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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Aug-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i02 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1870.17475333; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i04b | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.12126643; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i04c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -472.35193273; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i13 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.16496092; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i12 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -488.77531396; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i03 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.43825835; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i04a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -465.86364503; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-i14 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -475.22049147; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i01 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -434.84898937; eV | |||
| 28-Aug-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-i02 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -457.79958783; eV |
Results 93051-93060 of 93762 (Search time: 0.055 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
- next >