Bobby G. Sumpter

TL;DR: In this paper, a time dependent self consistent field based method for determining the rates of electronic excitations induced in materials by the presence of external point charges is presented, which utilizes the full scalar potential of the external point charge in the interaction Hamiltonian instead of relying on multipolar expansions thereof.

TL;DR: In this article, the quantum mechanics of a simple model for charged dielectric nanospheres called quantum drops have been examined and how electron confinement occurs and how energy levels exhibit scaling properties similar to those expected for a particle moving in a restricted, two-dimensional area.

TL;DR: In this paper, the authors used the molecular dynamics technique to simulate the behavior of polyethylene crystals, described earlier, is used to study the creation and mobility of rotational isomers of a polyylene-like chain in a crystal environment.

TL;DR: In this article, the molecular dynamics technique is used to simulate atomic motion in polyethylene (PE) and reveal conformational disorder above a critical temperature, which leads to an activation energy under stress of ∼ 30 kJ/mol, 15 kj/mol above the single-bond rotation value.