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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /LigandCoordination/Hf Int3-SMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common CH3OH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-30_32 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.20727644; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-31_35 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.64263440; eV | |||
 | 1-Mar-2022 | Ru-3O-2Ce3-29_36 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -860.35757762; eV | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int4 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.06397961; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.05263522; Eh | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-SOMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Hf out_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Common MeOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - |
Results 60821-60830 of 104157 (Search time: 0.035 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 >