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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Slabs t-ZrO₂(101) | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -452.34053078; eV | |||
 | 2-Dec-2025 | /Slabs t-HfO₂(101) | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -479.15025084; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.52117389; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.52587178; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.33442684; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-m-HfO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -482.61713553; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.38391043; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -447.47277060; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.31983544; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-t-HfO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -480.22401870; eV |
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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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