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Beilstein J. Nanotechnol. 2012, 3, 909–919, doi:10.3762/bjnano.3.101
Figure 1: Considered structure of polythiophene (PTp). The frame indicates the unit cell used in the calculat...
Figure 2: Structure and density of states for (a) PTp and (b) α,β-PTp.
Figure 3: Electronic density isosurfaces (ρ(r) = 0.01 e/Å3) of the highest occupied crystal orbital (HOCO, re...
Figure 4: Illustration of the substitution patterns for singly bonded substituents of oligo- and polythiophen...
Figure 5: Density of states of substituted polymers: (a) CH3PTp, (b) ClPTp, (c) NH2PTp and (d) NO2PTp. As a c...
Figure 6: Calculated band structure of (a) unsubstituted PTp and of the substituted polymers (b) NH2PTp and (...
Figure 7: Electronic density isosurfaces (ρ(r) = 0.01 e/Å3) of the HOCO (red) and LUCO (orange) for (a), (b) ...
Figure 8: Calculated DOS of PhPTp compared to PTp. The inset illustrates the structure of PhPTp.
Figure 9: Considered vinyl-bridged polythiophene derivatives. (a) Structural formula, (b) band gaps Eg of the...
Figure 10: Color-coded change of bond lengths in (a) NH2PTp and (b) NO2PTp for positively charged polymers wit...
Figure 11: Density of states for positively charge polymers corresponding to a charge of 1|e| per unit cell: (...