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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.40690404; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.63179353; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-m-ZrO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -455.33322768; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-t-ZrO₂-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -453.78010091; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/HfO2 In-t-HfO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -480.49580972; eV | |||
 | 2-Dec-2025 | /In-models/Slabs-In-adatom-adsorption/ZrO2 In-t-ZrO₂-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -453.49812582; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/MO2-bulks/ZrO2 c-ZrO₂-vac-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -903.62087424; eV | |||
 | 20-May-2025 | Me3PAuBr | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** SDD GENECP | -610.405051650; Eh | |||
 | 20-May-2025 | Me3SnBr | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** SDD GENECP | -136.576574890; Eh | |||
 | 20-May-2025 | Me3PAuBr_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1014.0210427; Eh |
Results 91471-91480 of 103928 (Search time: 0.043 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 >