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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2017 | linker_raman | Melgar, Dolores | ADF; 2010; 01 | Frequencies | DFT | TZP | - | |||
 | 27-Mar-2017 | Mo7O24_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 27-Mar-2017 | linker_pent_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -509.10308446; eV | |||
 | 27-Mar-2017 | pore_optimization | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -860.55692039; eV | |||
 | 27-Mar-2017 | Mo7O24_opt | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -276.35762982; eV | |||
 | 27-Mar-2017 | pore_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -834.92868791; eV | |||
 | 27-Mar-2017 | linker_pentagon_opt | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 27-Mar-2017 | sulfate_Raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 27-Mar-2017 | pore_IR | Melgar, Dolores | ADF; 2010; 01 | Frequencies | DFT | TZP | - | |||
 | 23-Jan-2017 | ADS_of_prop-2-en-1-ol_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.85432382; eV |
Results 9541-9550 of 103542 (Search time: 0.008 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 >