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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2019 | 3_u2o2oh2_4py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | 3_u2o4_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
| 17-Dec-2019 | 1ts_h2_wa | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | |||
 | 21-Apr-2021 | _Fe1_CO_TSH_sec | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1978.76454540; eV | |||
| 17-Dec-2019 | h2o | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 29-Jul-2021 | i231105+i101101-i332108+i000000 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -175.01281255; eV | |||
| 17-Dec-2019 | u2o4_2oh_2py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | monodentate | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
| 17-Dec-2019 | triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
Results 35091-35100 of 103542 (Search time: 0.023 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 >