This article recapitulates the state of the art regarding simulations of ionization equilibria of weak polyelectrolyte solutions and gels.

We compare elastic relaxation and Si-Ge distribution in epitaxial islands grown on both pit-patterned and flat Si(001) substrates. Anomalous x-ray diffraction yields that nucleation in the pits provides a higher relaxation. Using an innovative, model-free fitting procedure based on self-consistent solutions of the elastic problem, we provide compositional and elastic-energy maps. Islands grown on flat substrates exhibit stronger composition gradients and do not show a monotonic decrease of elastic energy with height. Both phenomena are explained using both thermodynamic and kinetic arguments.

The recently isolated first lower fullerene ${\mathrm{C}}_{36}$ is computed primarily at the ${\mathrm{B3LYP/6-31G}}^{*}$ level with some information derived from the semiempirical SAM1 method. Twelve low-energy cages are considered both with fullerene (pentagons and hexagons) and “quasifullerene” (also squares and heptagons) structural pattern. The ${\mathrm{B3LYP/6-31G}}^{*}$ evaluations of the equilibrium isomeric composition at high temperatures agree well with the recently reported solid-state NMR spectra. The fullerene cage with a topological $D_{\text{6h}}$ symmetry, that dominates at high temperatures, undergoes a small Jahn–Teller distortion. Some features of ${\mathrm{C}}_{36}$ -related nanotubes are also discussed.