Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase.

  title={Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase.},
  author={T. Heinemann and K. Palczynski and J. Dzubiella and S. Klapp},
  journal={The Journal of chemical physics},
  volume={143 17},
  • T. Heinemann, K. Palczynski, +1 author S. Klapp
  • Published 2015
  • Physics, Medicine, Chemistry
  • The Journal of chemical physics
  • In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction… CONTINUE READING
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