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-Jul-2025 | /Bulk_structure/CuWO4_3/surf/001 001 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -726.48672318; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 Mo01O04-0H | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /test_calculations/T250 Mo07O23_0H | Junkers, Laura S. | AMS; 2021.101; r94406 | Frequencies | PBE | - | -260.643816; eV | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H4O2 | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H5O2 | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H3O | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 26-Feb-2025 | /single_point_recalculations_Eel/T25 H2O | Junkers, Laura S. | ADF; 2019 | Single point | PBE | TZP | - | |||
| 14-Nov-2025 | Tc2OCl8K4_2H2O_triplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -85.095489; eV | |||
| 14-Nov-2025 | Tc2OCl8K4_2H2O_seplet | Hosseini, Farzaneh | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -84.642133; eV | |||
 | 26-Aug-2025 | /bases/cc_pvtz_d3bj/intermediario_O opt_intermediario_O | Dias da Silva, Gabriela | Orca; 3.0.3; RELEASE | Geometry optimization Minimum | DFT | cc-pvtz | -2556.68168034; Eh |
Results 3121-3130 of 101944 (Search time: 0.005 seconds).
Discover
Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
- next >