Bobby G. Sumpter

TL;DR: In this article, the authors explore the nature of the interactions that lead to the self-assembly of a new class of functionalized donor-sigma-acceptor molecules, 1-aza-adamantanetriones (AATs), and the consequences of molecular structure on the resulting supramolecular systems.

TL;DR: In this paper , a decision tree based reinforcement learning (RL) strategy is proposed to solve the problem of continuous action space problems. But, it is not applicable to many other physical science problems involving search over continuous action spaces.

TL;DR: In this article, the center-of-mass separation coordinate is closely coupled to other vibrational coordinates and the vibrations in the center of mass separation are coupled to the intraparticle reorganization, leading to a strong propensity of particle collisions to result in attachment and particle dimer formation.

TL;DR: In this paper, a series of simulations on a supercomputer of the molecular motion of a pentacontane (C50H102) crystal containing close to 10000 atoms is presented.

TL;DR: In this paper, a graph theoretical formalism is developed to account for the fact that sp2 carbon can become spin ordered or generate free radicals for purely topological reasons, and the graph theory method is combined with open-density functional theory calculations to establish the existence of a universal energy of frustration term that is shown to greatly improve the description of carbon nanostructure energetics using classical force-fields.