The fracture is mainly localized on one major shear band and the compressive fracture angle, θC, between the stress axis and the fracture plane is 43°.
The complexes all exhibit a two-electron oxidation process that is W-based and a one-electron reduction that is mainly localized on the carbene ligand.
The one-electron reduction of the complexes that is mainly localized on the carbene carbon, followed the same trend.
Fixing the position of the hole in the Ge part of the wire, one can note that the electronic probability distribution function is mainly localized on the Si part of the wire.
As seen, the HOMO is mainly localized on the cyano groups; while, the LUMO is mainly localized on the CC bonds.
A molecular eigenstate of the system, which is mainly localized on the bridge, serves as intermediate state.
FMO analysis clearly reveals that the substitution at bithiophene moiety largely stabilizes the HOMO while the LUMO is mainly localized on azo and thiazole moieties.
Of the group III receptors, mGlu7 is mainly localized on the presynaptic terminals of glutamatergic neurons, and its signaling pathways are activated only under conditions of emergency synaptic activity because of its low affinity to glutamate [7].
Molecular orbitals of the adsorption systems indicate that the HOMOs were mainly localized on the adsorbed O3 and NO2 molecules, whereas the electronic densities in the LUMOs were dominant at the ZnO nanocrystal surface.
The optical and electrochemical investigation results showed that both compounds have similar LUMO energy level of −4.1 eV, demonstrating that the LUMO orbital is mainly localized on the PDI moiety.
