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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Subsurface Ga@m-HfO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.03033686; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Subsurface Ga@m-HfO₂-vac-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -459.09598105; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Subsurface Ga@m-HfO₂-vac-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -458.84281455; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Subsurface Ga@m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -459.02723457; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn(OH)2-adsorption/HfO2 Zn(OH)₂-m-HfO₂-2x2-cell | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1949.89906117; eV | |||
 | 3-Jul-2025 | TS(V-S4)-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.06934005; Eh | |||
 | 20-May-2025 | E4_b3lyp_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -3751.47891127; Eh | |||
 | 20-May-2025 | E3_wb97xd_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -828.6207364; Eh | |||
 | 20-May-2025 | E4_m062x_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -3750.8971906; Eh | |||
 | 20-May-2025 | E4_m06hf_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | GENECP | -3751.1643907; Eh |
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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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