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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Mar-2017 | Cs-Nb6_ | Serapian, Stefano | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 8-May-2017 | Ru-35204 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -377.03124494; eV | |||
 | 26-Apr-2017 | ts_1a-2a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31+g(d) | -1455.23598411; Eh | |||
 | 26-Apr-2017 | 5a | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -1134.67902534; Eh | |||
 | 14-Jun-2017 | NiO-v-1 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -383.71050019; eV | |||
 | 29-Mar-2017 | Frags_Nb_region1 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 29-Mar-2017 | Cs-Ta6_ | Serapian, Stefano | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 29-Mar-2017 | Frags_Nb_region2 | Serapian, Stefano | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 29-Mar-2017 | NR-fragsTa | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - | |||
 | 29-Mar-2017 | fragsNb | Serapian, Stefano | ADF; 2016 | Single point | DFT | - | - |
Results 8201-8210 of 103542 (Search time: 0.007 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 >