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Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.

Ramón Alain Miranda-QuintanaPratim Kumar ChattarajPaul W Ayers
Published in: The Journal of chemical physics (2018)
We analyze the minimum electrophilicity principle of conceptual density functional theory using the framework of the finite temperature grand canonical ensemble. We provide support for this principle, both for the cases of systems evolving from a non-equilibrium to an equilibrium state and for the change from one equilibrium state to another. In doing so, we clearly delineate the cases where this principle can, or cannot, be used.
Keyphrases
  • molecular dynamics
  • density functional theory
  • molecular dynamics simulations
  • convolutional neural network