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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_29_33_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.61038267; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_29_35_36-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.61422254; eV | |||
 | 4-Aug-2022 | /Sampling Pt-2O-surfvac-4ce3-pos_28_30_32_34-gamma | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -850.60628747; eV | |||
 | 29-Jul-2021 | Nb7O22_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -10.32369093; Eh | |||
 | 29-Jul-2021 | Nb4O12_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59811846; Eh | |||
 | 29-Jul-2021 | NbO4_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.91474693; Eh | |||
 | 29-Jul-2021 | Nb5O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.50709790; Eh | |||
 | 29-Jul-2021 | NbO5_4H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.45468400; Eh | |||
 | 29-Jul-2021 | Nb4O12_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -5.59479004; Eh | |||
 | 29-Jul-2021 | NbO3_3H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.20018597; Eh |
Results 69581-69590 of 104471 (Search time: 0.042 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 >