Figure 5: Backbone conformations obtained from first principles calculations. | Nature Communications

Figure 5: Backbone conformations obtained from first principles calculations.

From: Bilayer order in a polycarbazole-conjugated polymer

Figure 5

(A) Scanned dihedrals: the shown BTD–THI (red) dihedral angle is φ=0 and CAR–THI (blue) angle is φ=π. (B) Potential energy surfaces of scanned dihedrals. (C) Planar molecular conformations optimized in periodic boundary conditions.

Back to article page