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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Oxygen-vacancies/InMOx-bulks/InZrOx m-InZrOₓ-vac-bulk-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -899.04054222; eV | |||
 | 20-May-2025 | Me3SnBr_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -751.1569695; Eh | |||
 | 20-May-2025 | TSoa_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1594.1868312; Eh | |||
 | 20-May-2025 | TSre | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G** SDD GENECP | -1190.38648449; Eh | |||
 | 20-May-2025 | TSoa | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G** SDD GENECP | -1190.39048952; Eh | |||
 | 20-May-2025 | E4_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1594.2274785; Eh | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-t-HfO₂-vac-s8 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.71093085; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Subsurface In(OH)₃-t-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.73143882; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-t-HfO₂-vac-s5 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -504.53600394; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-t-HfO₂-vac-s6 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -505.40948754; eV |
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- 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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