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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jul-2025 | TS(II-S6)-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.63142638; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group2/au/111 au-3813-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.86152320; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga(OH)3-MO2-slabs/Ga(OH)3-HfO2/Surface Ga(OH)₃-m-HfO₂-vac-s7 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -508.19997417; eV | |||
 | 2-Dec-2025 | /Ga-models/Oxygen-vacancies/Ga@MO2-slabs/Ga@HfO2/Surface 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 | - | -460.59473216; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn-incorporation/Subsurface/HfO2 Zn@m-HfO₂-subsurf-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.45386914; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn-incorporation/Subsurface/HfO2 Zn@m-HfO₂-subsurf-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.45318083; eV | |||
 | 2-Dec-2025 | /Zn-models/Slabs-Zn-incorporation/Subsurface/HfO2 Zn@m-HfO₂-subsurf-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -462.41458018; eV | |||
| 19-Mar-2026 | /SiW Si02W05O23-2H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -10.12122888; Eh | |||
| 19-Mar-2026 | /SiW Si00W06O21-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -9.24274880; Eh | |||
| 19-Mar-2026 | /SiW Si01W00O04-0H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -1.70665411; Eh |
Results 91441-91450 of 103928 (Search time: 0.044 seconds).
Discover
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
- next >