Long MD simulations are carried out using a detailed all-atom force field to investigate the effect of pH or, equivalently, degree of ionization α – (= 0, 50, 100%) and degree of polymerization N (= ...

Teaching the VSEPR (valence shell electron-pair repulsion) model can be a tedious process. Traditionally, Lewis structures are drawn and the number of “electron clouds” (groups) around the central ...