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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /References Zr-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -17.04792722; eV | |||
 | 2-Jul-2025 | /bulk/hse hse | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 22 2023 09:44:57) complex | Single point | DFT | - | -659.08664858; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pt/111 pt-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -366.73295975; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@t-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -457.49280295; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.52414246; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Surface In@m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -460.39498338; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -490.05975529; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@ZrO2/Surface In@m-ZrO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -434.04483659; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/HfO2 In(OH)₃-t-HfO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.78168392; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i251102 freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -559.05543783; 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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